Force Field¶
Introduction¶
The ForceField module provides calculators for empirical force fields [1]. It includes the following calculators:
EMTCalculator_c
Note
For QuantumATK-version 2018, this module is present under the name ATK-ForceField.
TremoloX¶
The TremoloXCalculator, which provides most of the potential classes and parameters sets in the ForceField module, is developed by the Fraunhofer Institute for Algorithms and Scientific Computing (SCAI). For details about TremoloX, see also www.tremolo-x.com.
TremoloX uses highly efficient state of the art algorithms for the treatment of short- and long-range potentials. TremoloX provides a large database of pre-defined TremoloX potential parameter sets, for modeling of systems in material science and nanotechnology. It also allows the user to set up custom potentials by combining the available TremoloX potential classes.
TremoloX potential classes¶
ReaxFFBlock
ReaxFFParameterContainer
TremoloX potential parameter sets¶
Aldermann_TaO_2018 (O, Ta)¶
Alderman, C. Benmore, J. Neuefeind, E. Coillet, A. Mermet, V. Martinez, A. Tamalonis, and R. Weber, Amorphous tantala and its relationship with the molten state, Physical Review Materials, 2, p. 043602, 2018
Anwar_NaCl_2003 (Na, Cl)¶
Anwar, D. Frenkel, and M. G. Noro, Calculation of the melting point of NaCl by molecular simulation, The Journal of Chemical Physics, 118, pp. 728-735, 2003 link
Billeter_HNOSi_2006 (O, H, N, Si)¶
Billeter, A. Curioni, D. Fischer, and W. Andreoni, Ab initio derived augmented Tersoff potential for silicon oxynitride compounds and their interfaces with silicon, Phys. Rev. B, 73, p. 155329, 2006 link
Brenner_CH_1990 (H, C)¶
Brenner, Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films, Phys. Rev. B, 42, pp. 9458-9471, 1990
Brenner_CH_2002 (H, C)¶
Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni, and S. B. Sinnott, A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons, J, Phys.: Condens. Matter, pp. 783-802, 2002
Broglia_HfOSi_2014 (O, Si, Hf)¶
Broglia, G. Ori, L. Larcher, and M. Montorsi, Molecular dynamics simulation of amorphous HfO2 for resistive RAM applications, Modelling and Simulation in Materials Science and Engineering, 22, p. 065006, 2014 link
COMB_NTi_2014 (N, Ti)¶
Cheng, T. Liang, J. A. Martinez, S. R. Phillpot, and S. B. Sinnott, A charge optimized many-body potential for titanium nitride (TiN), Journal of Physics: Condensed Matter, 26, p. 265004, 2014 link
COMB_OSi_2007 (O, Si)¶
Yu, S. B. Sinnott, and S. R. Phillpot, Charge optimized many-body potential for the Si/SiO2 system, Phys. Rev. B, 75, p. 085311, 2007 link
COMB_OSi_2010 (O, Si)¶
Shan, B. D. Devine, J. M. Hawkins, A. Asthagiri, S. R. Phillpot, and S. B. Sinnott, Second-generation charge-optimized many-body potential for Si/SiO2 and amorphous silica, Phys. Rev. B, 82, p. 235302, 2010 link
CoulombD4EEQ (Co, Mn, Au, Re, P, In, Po, Rh, Al, Ta, Eu, Ge, W, Rb, Tl, Pt, Nd, Hf, Tc, Se, Br, Hg, Ni, Cr, Te, Dy, Ho, Sr, Sm, Sb, Mg, K, Cs, Cd, Ga, Zr, Sc, Ru, Zn, Sn, Nb, At, Ba, Be, Tm, Ar, Ce, La, Li, I, Ti, Rn, Y, Na, Pr, Bi, Pm, Mo, Er, N, V, Si, Yb, Kr, As, Tb, Lu, Ir, Pd, Gd, Pb, Ca, S, O, Cu, F, Cl, C, Ag, Os, B, Fe, He, Ne, H, Xe)¶
Caldeweyher, C. Bannwarth, and S. Grimme, Extension of the D3 dispersion coefficient model, The Journal of chemical physics, 147, p. 034112, 2017
Caldeweyher, J. Mewes, S. Ehlert, and S. Grimme, Extension and evaluation of the D4 London-dispersion model for periodic systems, Physical Chemistry Chemical Physics, 22, pp. 8499–8512, 2020
Ghasemi, A. Hofstetter, S. Saha, and S. Goedecker, Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network, Physical review B, 92, p. 045131, 2015
Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth, and S. Grimme, A generally applicable atomic-charge dependent London dispersion correction, The Journal of chemical physics, 150, p. 154122, 2019
CoulombD4EEQDSF (Co, Mn, Au, Re, P, In, Po, Rh, Al, Ta, Eu, Ge, W, Rb, Tl, Pt, Nd, Hf, Tc, Se, Br, Hg, Ni, Cr, Te, Dy, Ho, Sr, Sm, Sb, Mg, K, Cs, Cd, Ga, Zr, Sc, Ru, Zn, Sn, Nb, At, Ba, Be, Tm, Ar, Ce, La, Li, I, Ti, Rn, Y, Na, Pr, Bi, Pm, Mo, Er, N, V, Si, Yb, Kr, As, Tb, Lu, Ir, Pd, Gd, Pb, Ca, S, O, Cu, F, Cl, C, Ag, Os, B, Fe, He, Ne, H, Xe)¶
Caldeweyher, J. Mewes, S. Ehlert, and S. Grimme, Extension and evaluation of the D4 London-dispersion model for periodic systems, Physical Chemistry Chemical Physics, 22, pp. 8499–8512, 2020
Fennell and J. D. Gezelter, Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics, The Journal of chemical physics, 124, p. 234104, 2006
Ghasemi, A. Hofstetter, S. Saha, and S. Goedecker, Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network, Physical review B, 92, p. 045131, 2015
Caldeweyher, C. Bannwarth, and S. Grimme, Extension of the D3 dispersion coefficient model, The Journal of chemical physics, 147, p. 034112, 2017
Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth, and S. Grimme, A generally applicable atomic-charge dependent London dispersion correction, The Journal of chemical physics, 150, p. 154122, 2019
DispersionD3BJ (Co, Mn, Au, Re, P, In, Po, Rh, Th, Al, Ta, Eu, Ge, W, Rb, Tl, U, Pt, Nd, Hf, Tc, Se, Br, Hg, Ni, Cr, Te, Dy, Ho, Sr, Sm, Sb, Mg, K, Ra, Cs, Cd, Ga, Zr, Sc, Ru, Zn, Sn, Nb, At, Ba, Be, Tm, Ar, Ce, La, Np, Li, Pa, I, Ti, Rn, Y, Na, Pr, Bi, Pm, Mo, Er, N, V, Si, Yb, Kr, As, Tb, Lu, Ir, Pd, Gd, Pb, Ca, S, O, Fr, Cu, F, Cl, C, Pu, Ag, Os, B, Fe, He, Ac, Ne, H, Xe)¶
Grimme, S. Ehrlich, and L. Goerigk, Effect of the damping function in dispersion corrected density functional theory, Journal of computational chemistry, 32, pp. 1456–1465, 2011
Grimme, J. Antony, S. Ehrlich, and H. Krieg, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, The Journal of chemical physics, 132, p. 154104, 2010
DispersionD3Z (Co, Mn, Au, Re, P, In, Po, Rh, Th, Al, Ta, Eu, Ge, W, Rb, Tl, U, Pt, Nd, Hf, Tc, Se, Br, Hg, Ni, Cr, Te, Dy, Ho, Sr, Sm, Sb, Mg, K, Ra, Cs, Cd, Ga, Zr, Sc, Ru, Zn, Sn, Nb, At, Ba, Be, Tm, Ar, Ce, La, Np, Li, Pa, I, Ti, Rn, Y, Na, Pr, Bi, Pm, Mo, Er, N, V, Si, Yb, Kr, As, Tb, Lu, Ir, Pd, Gd, Pb, Ca, S, O, Fr, Cu, F, Cl, C, Pu, Ag, Os, B, Fe, He, Ac, Ne, H, Xe)¶
Grimme, J. Antony, S. Ehrlich, and H. Krieg, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, The Journal of chemical physics, 132, p. 154104, 2010
Dyson_CHSi_1999 (H, C, Si)¶
Dyson and P. V. Smith, Improved empirical interatomic potential for C—Si—H systems, Molecular Physics, 96, pp. 1491-1507, 1999 link
EAMFS_Ag_1987 (Ag)¶
Ackland, G. Tichy, V. Vitek, and M. Finnis, Simple N-body potentials for the noble metals and nickel, Philosophical Magazine A, 56, pp. 735–756, 1987
EAMFS_AlFe_2005 (Fe, Al)¶
Mendelev, D. J. Srolovitz, G. J. Ackland, and S. Han, Effect of Fe segregation on the migration of a non-symmetric Sigma 5 tilt grain boundary in Al, J. Mater. Res., 20, pp. 208-218, 2005
EAMFS_AlMg_2009 (Mg, Al)¶
Mendelev, M. Asta, M. Rahman, and J. Hoyt, Development of interatomic potentials appropriate for simulation of solid–liquid interface properties in Al–Mg alloys, Philosophical Magazine, 89, pp. 3269–3285, 2009
EAMFS_AlSm_2015 (Al, Sm)¶
Mendelev, F. Zhang, Z. Ye, Y. Sun, M. Nguyen, S. Wilson, C. Wang, and K. Ho, Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy, Modelling and Simulation in Materials Science and Engineering, 23, p. 045013, 2015
EAMFS_Al_2000 (Al)¶
Sturgeon and B. B. Laird, Adjusting the melting point of a model system via Gibbs-Duhem integration: Application to a model of aluminum, Physical Review B, 62, p. 14720, 2000
EAMFS_Al_2008 (Al)¶
Mendelev, M. Kramer, C. Becker, and M. Asta, Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu, Philosophical Magazine, 88, pp. 1723–1750, 2008
EAMFS_Au_1987 (Au)¶
Ackland, G. Tichy, V. Vitek, and M. Finnis, Simple N-body potentials for the noble metals and nickel, Philosophical Magazine A, 56, pp. 735–756, 1987
EAMFS_CFe_2008 (Fe, C)¶
Hepburn and G. J. Ackland, Metallic-covalent interatomic potential for carbon in iron, Physical Review B, 78, p. 165115, 2008
EAMFS_CuZr_2007 (Zr, Cu)¶
Mendelev, D. Sordelet, and M. Kramer, Using atomistic computer simulations to analyze x-ray diffraction data from metallic glasses, Journal of Applied Physics, 102, pp. 043501–043501, 2007
EAMFS_CuZr_2009 (Zr, Cu)¶
Mendelev, M. Kramer, R. Ott, D. Sordelet, D. Yagodin, and P. Popel, Development of suitable interatomic potentials for simulation of liquid and amorphous Cu–Zr alloys, Philosophical Magazine, 89, pp. 967–987, 2009
EAMFS_CuZr_2016 (Zr, Cu)¶
Borovikov, M. I. Mendelev, and A. H. King, Effects of stable and unstable stacking fault energy on dislocation nucleation in nano-crystalline metals, Modelling and Simulation in Materials Science and Engineering, 24, p. 085017, 2016
EAMFS_Cu_1987 (Cu)¶
Ackland, G. Tichy, V. Vitek, and M. Finnis, Simple N-body potentials for the noble metals and nickel, Philosophical Magazine A, 56, pp. 735–756, 1987
EAMFS_Cu_1990 (Cu)¶
Ackland and V. Vitek, Many-body potentials and atomic-scale relaxations in noble-metal alloys, Physical review B, 41, p. 10324, 1990
EAMFS_Cu_2008 (Cu)¶
Mendelev, M. Kramer, C. Becker, and M. Asta, Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu, Philosophical Magazine, 88, pp. 1723–1750, 2008
EAMFS_FeP_2004 (Fe, P)¶
Ackland, M. Mendelev, D. Srolovitz, S. Han, and A. Barashev, Development of an interatomic potential for phosphorus impurities in α-iron, Journal of Physics: Condensed Matter, 16, p. S2629, 2004
EAMFS_FeV_2007 (Fe, V)¶
Mendelev, S. Han, W. Son, G. J. Ackland, and D. J. Srolovitz, Simulation of the interaction between Fe impurities and point defects in V, Physical Review B, 76, p. 214105, 2007
EAMFS_Fe_1997 (Fe)¶
Ackland, D. Bacon, A. Calder, and T. Harry, Computer simulation of point defect properties in dilute Fe—Cu alloy using a many-body interatomic potential, Philosophical Magazine A, 75, pp. 713–732, 1997
EAMFS_Fe_2003 (Fe)¶
Mendelev, S. Han, D. Srolovitz, G. Ackland, D. Sun, and M. Asta, Development of new interatomic potentials appropriate for crystalline and liquid iron, Philosophical magazine, 83, pp. 3977–3994, 2003
EAMFS_Fe_2003b (Fe)¶
Mendelev, S. Han, D. Srolovitz, G. Ackland, D. Sun, and M. Asta, Development of new interatomic potentials appropriate for crystalline and liquid iron, Philosophical magazine, 83, pp. 3977–3994, 2003
EAMFS_Fe_2010 (Fe)¶
Malerba, M. Marinica, N. Anento, C. Björkas, H. Nguyen, C. Domain, F. Djurabekova, P. Olsson, K. Nordlund, A. Serra, and others, Comparison of empirical interatomic potentials for iron applied to radiation damage studies, Journal of Nuclear Materials, 406, pp. 19–38, 2010
EAMFS_Fe_2012 (Fe)¶
Proville, D. Rodney, and M. Marinica, Quantum effect on thermally activated glide of dislocations, Nature materials, 11, p. 845, 2012
EAMFS_Mg_2006 (Mg)¶
Sun, M. Mendelev, C. Becker, K. Kudin, T. Haxhimali, M. Asta, J. Hoyt, A. Karma, and D. Srolovitz, Crystal-melt interfacial free energies in hcp metals: A molecular dynamics study of Mg, Physical Review B, 73, p. 024116, 2006
EAMFS_Na_2015 (Na)¶
Wilson, K. Gunawardana, and M. Mendelev, Solid-liquid interface free energies of pure bcc metals and B2 phases, The Journal of chemical physics, 142, p. 134705, 2015
EAMFS_NiNb_2016 (Ni, Nb)¶
Zhang, R. Ashcraft, M. Mendelev, C. Wang, and K. Kelton, Experimental and molecular dynamics simulation study of structure of liquid and amorphous Ni62Nb38 alloy, The Journal of chemical physics, 145, p. 204505, 2016
EAMFS_NiZr_2012 (Ni, Zr)¶
Mendelev, M. Kramer, S. Hao, K. Ho, and C. Wang, Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr2 alloy, Philosophical Magazine, 92, pp. 4454–4469, 2012
EAMFS_NiZr_2015 (Ni, Zr)¶
Wilson and M. Mendelev, Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation, Philosophical Magazine, 95, pp. 224–241, 2015
EAMFS_Ni_1987 (Ni)¶
Ackland, G. Tichy, V. Vitek, and M. Finnis, Simple N-body potentials for the noble metals and nickel, Philosophical Magazine A, 56, pp. 735–756, 1987
EAMFS_Ni_2012 (Ni)¶
Mendelev, M. Kramer, S. Hao, K. Ho, and C. Wang, Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr2 alloy, Philosophical Magazine, 92, pp. 4454–4469, 2012
EAMFS_Ru_2008 (Ru)¶
Fortini, M. I. Mendelev, S. Buldyrev, and D. Srolovitz, Asperity contacts at the nanoscale: Comparison of Ru and Au, Journal of Applied Physics, 104, pp. 074320–074320, 2008
EAMFS_Ti_1992 (Ti)¶
Ackland, Theoretical study of titanium surfaces and defects with a new many-body potential, Philosophical Magazine A, 66, pp. 917–932, 1992
EAMFS_Ti_Mendelev_1_2016 (Ti)¶
Mendelev, T. Underwood, and G. Ackland, Interatomic Potentials for the Simulation of Defects, Plasticity and Phase Transformations in Titanium, TBP
EAMFS_Ti_Mendelev_2_2016 (Ti)¶
Mendelev, T. Underwood, and G. Ackland, Interatomic Potentials for the Simulation of Defects, Plasticity and Phase Transformations in Titanium, TBP
EAMFS_Ti_Mendelev_3_2016 (Ti)¶
Mendelev, T. Underwood, and G. Ackland, Interatomic Potentials for the Simulation of Defects, Plasticity and Phase Transformations in Titanium, TBP
EAMFS_W_2_2014 (W)¶
Marinica, L. Ventelon, M. Gilbert, L. Proville, S. Dudarev, J. Marian, G. Bencteux, and F. Willaime, Interatomic potentials for modelling radiation defects and dislocations in tungsten, Journal of Physics: Condensed Matter, 25, p. 395502, 2013
EAMFS_W_3_2014 (W)¶
Marinica, L. Ventelon, M. Gilbert, L. Proville, S. Dudarev, J. Marian, G. Bencteux, and F. Willaime, Interatomic potentials for modelling radiation defects and dislocations in tungsten, Journal of Physics: Condensed Matter, 25, p. 395502, 2013
EAMFS_W_4_2014 (W)¶
Marinica, L. Ventelon, M. Gilbert, L. Proville, S. Dudarev, J. Marian, G. Bencteux, and F. Willaime, Interatomic potentials for modelling radiation defects and dislocations in tungsten, Journal of Physics: Condensed Matter, 25, p. 395502, 2013
EAM_AgCu_2006 (Ag, Cu)¶
Williams, Y. Mishin, and J. Hamilton, An embedded-atom potential for the Cu–Ag system, Modelling and Simulation in Materials Science and Engineering, 14, p. 817, 2006
EAM_AgCu_2009 (Ag, Cu)¶
Wu and D. R. Trinkle, Cu/Ag EAM potential optimized for heteroepitaxial diffusion from ab initio data, Computational Materials Science, 47, pp. 577–583, 2009
EAM_AgHPd_Hybrid_2013 (Pd, H, Ag)¶
Hale, B. M. Wong, J. A. Zimmerman, and X. Zhou, Atomistic potentials for palladium–silver hydrides, Modelling and Simulation in Materials Science and Engineering, 21, p. 045005, 2013
EAM_AgHPd_Morse_2013 (Pd, H, Ag)¶
Hale, B. M. Wong, J. A. Zimmerman, and X. Zhou, Atomistic potentials for palladium–silver hydrides, Modelling and Simulation in Materials Science and Engineering, 21, p. 045005, 2013
EAM_Ag_2004 (Ag)¶
Zhou, R. Johnson, and H. Wadley, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004
EAM_Ag_2006 (Ag)¶
Williams, Y. Mishin, and J. Hamilton, An embedded-atom potential for the Cu–Ag system, Modelling and Simulation in Materials Science and Engineering, 14, p. 817, 2006
EAM_Ag_Sheng_2011 (Ag)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_AlAg_Sheng_2011 (Ag, Al)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_AlCu_Sheng_2011 (Al, Cu)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_AlMg_1997 (Mg, Al)¶
Liu, P. Ohotnicky, J. Adams, C. L. Rohrer, and R. Hyland Jr, Anisotropic surface segregation in Al Mg alloys, Surface science, 373, pp. 357–370, 1997
EAM_AlMnPd_2012 (Pd, Mn, Al)¶
Schopf, P. Brommer, B. Frigan, and H. Trebin, Embedded atom method potentials for Al-Pd-Mn phases, Physical Review B, 85, p. 054201, 2012
EAM_AlNbTi_1996 (Al, Ti, Nb)¶
Farkas and C. Jones, Interatomic potentials for ternary Nb-Ti-Al alloys, Modelling and Simulation in Materials Science and Engineering, 4, p. 23, 1996
EAM_AlNiH_1997 (Ni, H, Al)¶
Baskes, X. Sha, J. Angelo, and N. Moody, Trapping of hydrogen to lattice defects in nickel, Modelling and Simulation in Materials Science and Engineering, 5, p. 651, 1997
Angelo, N. R. Moody, and M. I. Baskes, Trapping of hydrogen to lattice defects in nickel, Modelling and Simulation in Materials Science and Engineering, 3, p. 289, 1995
EAM_AlNi_2002 (Ni, Al)¶
Mishin, M. Mehl, and D. Papaconstantopoulos, Embedded-atom potential for B2-NiAl, Physical Review B, 65, p. 224114, 2002
EAM_AlNi_2004 (Ni, Al)¶
Mishin, Atomistic modeling of the γ and gamma prime-phases of the Ni–Al system, Acta materialia, 52, pp. 1451–1467, 2004
EAM_AlNi_2009 (Ni, Al)¶
Purja Pun and Y. Mishin, Development of an interatomic potential for the Ni-Al system, Philosophical Magazine, 89, pp. 3245–3267, 2009
EAM_AlPb_2000 (Al, Pb)¶
Landa, P. Wynblatt, D. Siegel, J. Adams, O. Mryasov, and X. Liu, Development of glue-type potentials for the Al–Pb system: phase diagram calculation, Acta materialia, 48, pp. 1753–1761, 2000
EAM_AlTi_2003 (Al, Ti)¶
Zope and Y. Mishin, Interatomic potentials for atomistic simulations of the Ti-Al system, Physical Review B, 68, p. 024102, 2003
EAM_AlZr_Sheng_2011 (Zr, Al)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_Al_1999 (Al)¶
Mishin, D. Farkas, M. Mehl, and D. Papaconstantopoulos, Interatomic potentials for monoatomic metals from experimental data and ab initio calculations, Physical Review B, 59, p. 3393, 1999
EAM_Al_2003 (Al)¶
Zope and Y. Mishin, Interatomic potentials for atomistic simulations of the Ti-Al system, Physical Review B, 68, p. 024102, 2003
EAM_Al_2009 (Al)¶
Winey, A. Kubota, and Y. Gupta, A thermodynamic approach to determine accurate potentials for molecular dynamics simulations: thermoelastic response of aluminum, Modelling and Simulation in Materials Science and Engineering, 17, p. 055004, 2009
EAM_Al_2009b (Al)¶
Zhakhovskii, N. Inogamov, Y. V. Petrov, S. Ashitkov, and K. Nishihara, Molecular dynamics simulation of femtosecond ablation and spallation with different interatomic potentials, Applied Surface Science, 255, pp. 9592–9596, 2009
EAM_Al_Lui_2004 (Al)¶
Liu, F. Ercolessi, and J. B. Adams, Aluminium interatomic potential from density functional theory calculations with improved stacking fault energy, Modelling and Simulation in Materials Science and Engineering, 12, p. 665, 2004
EAM_Al_Sheng_2011 (Al)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_Al_Zhou_2004 (Al)¶
Zhou, R. Johnson, and H. Wadley, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004
EAM_Au_2004 (Au)¶
Zhou, R. Johnson, and H. Wadley, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004
EAM_Au_2005 (Au)¶
Grochola, S. P. Russo, and I. K. Snook, On fitting a gold embedded atom method potential using the force matching method, The Journal of chemical physics, 123, p. 204719, 2005
EAM_Au_2009 (Au)¶
Zhakhovskii, N. Inogamov, Y. V. Petrov, S. Ashitkov, and K. Nishihara, Molecular dynamics simulation of femtosecond ablation and spallation with different interatomic potentials, Applied Surface Science, 255, pp. 9592–9596, 2009
EAM_Au_Olsson_2016 (Au)¶
Olsson, Transverse resonant properties of strained gold nanowires, Journal of Applied Physics, 108, p. 034318, 2010
EAM_Au_Sheng_2011 (Au)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_Ca_Sheng_2011 (Ca)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_Ce_Sheng_2011 (Ce)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_Co_2004 (Co)¶
Zhou, R. Johnson, and H. Wadley, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004
EAM_Co_2012 (Co)¶
Pun and Y. Mishin, Embedded-atom potential for hcp and fcc cobalt, Physical Review B, 86, p. 134116, 2012
EAM_CrFeNi_2013 (Ni, Fe, Cr)¶
Bonny, N. Castin, and D. Terentyev, Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy, Modelling and Simulation in Materials Science and Engineering, 21, p. 085004, 2013
EAM_CuFeNi_2009 (Ni, Fe, Cu)¶
Bonny, R. C. Pasianot, N. Castin, and L. Malerba, Ternary Fe–Cu–Ni many-body potential to model reactor pressure vessel steels: First validation by simulated thermal annealing, Philosophical Magazine, 89, pp. 3531–3546, 2009
EAM_CuZr_Sheng_2011 (Zr, Cu)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_Cu_2001b (Cu)¶
Mishin, M. Mehl, D. Papaconstantopoulos, A. Voter, and J. Kress, Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations, Physical Review B, 63, p. 224106, 2001
EAM_Cu_2004 (Cu)¶
Zhou, R. Johnson, and H. Wadley, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004
EAM_Cu_Sheng_2011 (Cu)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_FeNi_2009 (Ni, Fe)¶
Bonny, R. Pasianot, and L. Malerba, Fe–Ni many-body potential for metallurgical applications, Modelling and Simulation in Materials Science and Engineering, 17, p. 025010, 2009
EAM_Fe_2004 (Fe)¶
Zhou, R. Johnson, and H. Wadley, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004
EAM_HPd_2008 (Pd, H)¶
Zhou, J. Zimmerman, B. Wong, and J. Hoyt, An embedded-atom method interatomic potential for Pd–H alloys, Journal of Materials Research, 23, pp. 704–718, 2008
EAM_Ir_Sheng_2011 (Ir)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_MgCu_Sheng_2011 (Mg, Cu)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_MgTi_Sheng_2011 (Mg, Ti)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_MgY_Sheng_2011 (Y, Mg)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_Mg_2004 (Mg)¶
Zhou, R. Johnson, and H. Wadley, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004
EAM_MoUXe_2013 (Xe, Mo, U)¶
Smirnova, A. Y. Kuksin, S. Starikov, V. Stegailov, Z. Insepov, J. Rest, and A. Yacout, A ternary EAM interatomic potential for U–Mo alloys with xenon, Modelling and Simulation in Materials Science and Engineering, 21, pp. 35011–35034, 2013
EAM_Mo_2004 (Mo)¶
Zhou, R. Johnson, and H. Wadley, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004
EAM_Nb_2010 (Nb)¶
Fellinger, H. Park, and J. W. Wilkins, Force-matched embedded-atom method potential for niobium, Physical Review B, 81, p. 144119, 2010
EAM_NiP_Sheng_2011 (Ni, P)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_NiZr_Sheng_2011 (Ni, Zr)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_Ni_1999 (Ni)¶
Mishin, D. Farkas, M. Mehl, and D. Papaconstantopoulos, Interatomic potentials for monoatomic metals from experimental data and ab initio calculations, Physical Review B, 59, p. 3393, 1999
EAM_Ni_2004 (Ni)¶
Zhou, R. Johnson, and H. Wadley, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004
EAM_Ni_Sheng_2011 (Ni)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_Pb_2004 (Pb)¶
Zhou, R. Johnson, and H. Wadley, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004
EAM_Pb_Sheng_2011 (Pb)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_PdSi_Sheng_2011 (Pd, Si)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_Pd_Sheng_2011 (Pd)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_Pd_Zhou_2004 (Pd)¶
Zhou, R. Johnson, and H. Wadley, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004
EAM_Pt_2004 (Pt)¶
Zhou, R. Johnson, and H. Wadley, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004
EAM_Pt_Sheng_2011 (Pt)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_Rh_Sheng_2011 (Rh)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_Sr_Sheng_2011 (Sr)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_Ta1_2013 (Ta)¶
Ravelo, T. Germann, O. Guerrero, Q. An, and B. Holian, Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations, Physical Review B, 88, p. 134101, 2013
EAM_Ta2_2013 (Ta)¶
Ravelo, T. Germann, O. Guerrero, Q. An, and B. Holian, Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations, Physical Review B, 88, p. 134101, 2013
EAM_Ta_2003 (Ta)¶
Li, D. J. Siegel, J. B. Adams, and X. Liu, Embedded-atom-method tantalum potential developed by the force-matching method, Physical Review B, 67, p. 125101, 2003
EAM_Ta_2004 (Ta)¶
Zhou, R. Johnson, and H. Wadley, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004
EAM_Ta_Sheng_2011 (Ta)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_Ti_2004 (Ti)¶
Zhou, R. Johnson, and H. Wadley, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004
EAM_U_2013 (U)¶
Smirnova, S. Starikov, and V. Stegailov, Interatomic potential for uranium in a wide range of pressures and temperatures, Journal of Physics: Condensed Matter, 24, p. 015702, 2012
EAM_WHHe_Bonny_1_2014 (He, W, H)¶
Bonny, P. Grigorev, and D. Terentyev, On the binding of nanometric hydrogen–helium clusters in tungsten, Journal of Physics: Condensed Matter, 26, p. 485001, 2014
EAM_WHHe_Bonny_2_2014 (He, W, H)¶
Bonny, P. Grigorev, and D. Terentyev, On the binding of nanometric hydrogen–helium clusters in tungsten, Journal of Physics: Condensed Matter, 26, p. 485001, 2014
EAM_WRe_2017 (W, Re)¶
Bonny, A. Bakaev, D. Terentyev, and Y. A. Mastrikov, Interatomic potential to study plastic deformation in tungsten-rhenium alloys, Journal of Applied Physics, 121, p. 165107, 2017
EAM_W_2004 (W)¶
Zhou, R. Johnson, and H. Wadley, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004
EAM_Zhou_2004 (Ni, Fe, Ta, Co, Mo, Zr, Au, Mg, Ti, Ag, Cu, Pt, W, Pd, Al, Pb)¶
Zhou, R. Johnson, and H. Wadley, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004
EAM_ZrCuAg_Sheng_2011 (Zr, Ag, Cu)¶
Fujita, P. Guan, H. Sheng, A. Inoue, T. Sakurai, and M. Chen, Coupling between chemical and dynamic heterogeneities in a multicomponent bulk metallic glass, Physical Review B, 81, p. 140204, 2010
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_ZrCuAl_Sheng_2011 (Zr, Al, Cu)¶
Cheng, E. Ma, and H. Sheng, Atomic level structure in multicomponent bulk metallic glass, Physical review letters, 102, p. 245501, 2009
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_ZrPt_Sheng_2011 (Zr, Pt)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EAM_Zr_2004 (Zr)¶
Zhou, R. Johnson, and H. Wadley, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004
EAM_Zr_Sheng_2011 (Zr)¶
Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011
EMT_AgCu_2000 (Ag, Cu)¶
Rasmussen, Simulation of misfit dislocation loops at the A g/C u (111) interface, Physical Review B, 62, p. 12664, 2000
EMT_CuAgAuNiPdPt_1996 (Ni, Au, Ag, Cu, Pt, Pd)¶
Jacobsen, P. Stoltze, and J. Nørskov, A semi-empirical effective medium theory for metals and alloys, Surface Science, 366, pp. 394–402, 1996
EMT_CuMg_2004 (Mg, Cu)¶
Bailey, J. Schiøtz, and K. W. Jacobsen, Simulation of Cu-Mg metallic glass: Thermodynamics and structure, Physical Review B, 69, p. 144205, 2004
EMT_CuZr_2007 (Zr, Cu)¶
Pǎduraru, A. Kenoufi, N. P. Bailey, and J. Schiøtz, An interatomic potential for studying CuZr bulk metallic glasses, Advanced Engineering Materials, 9, pp. 505–508, 2007
FeustonGarofalini_CaHOSi_2004 (Ca, O, Na, Si, H, Al)¶
Su and S. H. Garofalini, Role of nitrogen on the atomistic structure of the intergranular film in silicon nitride: A molecular dynamics study, Journal of materials research, 19, pp. 3679–3687, 2004
Litton and S. H. Garofalini, Modeling of hydrophilic wafer bonding by molecular dynamics simulations, Journal of Applied Physics, 89, pp. 6013–6023, 2001
Feuston and S. Garofalini, Onset of polymerization in silica sols, Chemical physics letters, 170, pp. 264–270, 1990
Dolado, M. Griebel, and J. Hamaekers, A molecular dynamic study of cementitious calcium silicate hydrate (C–S–H) gels, Journal of the American Ceramic Society, 90, pp. 3938–3942, 2007
GuillotSator_OSiTiAlFe2MgCaNaK_2006 (Ca, Fe, K, O, Na, Si, Mg, Al, Ti)¶
“. Guillot and N. Sator”, A computer simulation study of natural silicate melts. Part I: Low pressure properties, Geochimica et Cosmochimica Acta, 71, pp. 1249 - 1265, 2007 link
GuillotSator_OSiTiAlFe3MgCaNaK_2006 (Ca, Fe, K, O, Na, Si, Mg, Al, Ti)¶
“. Guillot and N. Sator”, A computer simulation study of natural silicate melts. Part I: Low pressure properties, Geochimica et Cosmochimica Acta, 71, pp. 1249 - 1265, 2007 link
Guillot_KNCMFAT_2007 (Ca, Fe, K, O, Na, Si, Mg, Al, Ti)¶
“. Guillot and N. Sator”, A computer simulation study of natural silicate melts. Part I: Low pressure properties, Geochimica et Cosmochimica Acta, 71, pp. 1249 - 1265, 2007 link
Huang_AlBKLiNaOSi_2020 (B, K, O, Na, Si, Li, Al)¶
Sundararaman, L. Huang, S. Ispas, and W. Kob, New interaction potentials for borate glasses with mixed network formers, The Journal of Chemical Physics, 152, p. 104501, 2020
Huang_AlCaKLiNaOSi_2019 (Ca, K, O, Na, Si, Li, Al)¶
Sundararaman, L. Huang, S. Ispas, and W. Kob, New interaction potentials for alkali and alkaline-earth aluminosilicate glasses, The Journal of Chemical Physics, 150, p. 154505, 2019
Huang_BCaMgOSi_2021 (B, Ca, O, Si, Mg)¶
Shih, S. Sundararaman, S. Ispas, and L. Huang, New interaction potentials for alkaline earth silicate and borate glasses, Journal of Non-Crystalline Solids, 565, p. 120853, 2021
Iwasaki_AlCuNOSiTiW_2001 (O, N, Si, Cu, W, Al, Ti)¶
Iwasaki and H. Miura, Molecular dynamics analysis of adhesion strength of interfaces between thin films, Journal of Materials Research, 16, pp. 1789–1794, 2001 link
JacksonCatlow_AlOSi_1988 (O, Al, Si)¶
Jackson and C. R. A. Catlow, Computer Simulation Studies of Zeolite Structure, Molecular Simulation,, 1, pp. 207–224, 1988
Jackson_HfO_2015 (O, Hf)¶
Araujo, M. E. G. Valerio, and R. A. Jackson, Computer modelling of hafnium doping in lithium niobate, ArXiv e-prints, 2015
Jackson_LiNbO_2015 (O, Li, Nb)¶
Araujo, M. E. G. Valerio, and R. A. Jackson, Computer modelling of hafnium doping in lithium niobate, ArXiv e-prints, 2015
Jahn_AlCaMgOSi_2007 (Ca, O, Si, Mg, Al)¶
Jahn and P. A. Madden, Modeling Earth materials from crustal to lower mantle conditions: A transferable set of interaction potentials for the CMASsystem, Physics of the Earth and Planetary Interiors, 162, pp. 129 - 139, 2007 link
Kerisit_LiOTi3_2010 (O, Ti, Li)¶
Kerisit, K. M. Rosso, Z. Yang, and J. Liu, Computer Simulation of the Phase Stabilities of Lithiated TiO2 Polymorphs, The Journal of Physical Chemistry C, 114, pp. 19096-19107, 2010
Kerisit_LiOTi4_2010 (O, Ti, Li)¶
Kerisit, K. M. Rosso, Z. Yang, and J. Liu, Computer Simulation of the Phase Stabilities of Lithiated TiO2 Polymorphs, The Journal of Physical Chemistry C, 114, pp. 19096-19107, 2010
Leinenweber_MgSiO_1988 (O, Mg, Si)¶
Leinenweber and A. Navrotsky, A transferable interatomic potential for crystalline phases in the system MgO—SiO2, Physics and Chemistry of Minerals, 15, pp. 588-596, 1988 link
Lusvardi_SiPNaCaOF_2008 (Ca, O, Na, Si, P, F)¶
Lusvardi, G. Malavasi, M. Cortada, L. Menabue, M. C. Menziani, A. Pedone, and U. Segre, Elucidation of the structural role of fluorine in potentially bioactive glasses by experimental and computational investigation., J Phys Chem B, 112, pp. 12730-9, 2008 link
MEAM_AgAuPdPtAl_2003 (Au, Ag, Pt, Pd, Al)¶
Lee, J. Shim, and M. Baskes, Semiempirical atomic potentials for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb based on first and second nearest-neighbor modified embedded atom method, Physical Review B, 68, p. 144112, 2003
MEAM_AgAu_2022 (Au, Ag)¶
Alvi, A. Faiyad, M. A. M. Munshi, M. Motalab, M. M. Islam, and S. Saha, Cyclic and tensile deformations of Gold–Silver core shell systems using newly parameterized MEAM potential, Mechanics of Materials, 169, p. 104304, 2022
MEAM_AgTaO_2013 (O, Ta, Ag)¶
Gao, A. Otero-de-la-Roza, S. Aouadi, E. Johnson, and A. Martini, An empirical model for silver tantalate, Modelling and Simulation in Materials Science and Engineering, 21, p. 055002, 2013
MEAM_AlCu_2022 (Al, Cu)¶
Mahata, T. Mukhopadhyay, and M. A. Zaeem, Modified embedded-atom method interatomic potentials for Al-Cu, Al-Fe and Al-Ni binary alloys: From room temperature to melting point, Computational Materials Science, 201, p. 110902, 2022
MEAM_AlFe_2022 (Fe, Al)¶
Mahata, T. Mukhopadhyay, and M. A. Zaeem, Modified embedded-atom method interatomic potentials for Al-Cu, Al-Fe and Al-Ni binary alloys: From room temperature to melting point, Computational Materials Science, 201, p. 110902, 2022
MEAM_AlH_2011 (H, Al)¶
Ko, J. Shim, and B. Lee, Atomistic modeling of the Al–H and Ni–H systems, Journal of Materials Research, 26, pp. 1552–1560, 2011
MEAM_AlHf_2022 (Al, Hf)¶
Fereidonnejad, A. O. Moghaddam, and M. Moaddeli, Modified embedded-atom method interatomic potentials for Al-Ti, Al-Ta, Al-Zr, Al-Nb and Al-Hf binary intermetallic systems, Computational Materials Science, 213, p. 111685, 2022
MEAM_AlLi_2021 (Al, Li)¶
Roy, A. Dutta, and N. Chakraborti, A novel method of determining interatomic potential for Al and Al-Li alloys and studying strength of Al-Al3Li interphase using evolutionary algorithms, Computational Materials Science, 190, p. 110258, 2021
MEAM_AlNb_2022 (Al, Nb)¶
Fereidonnejad, A. O. Moghaddam, and M. Moaddeli, Modified embedded-atom method interatomic potentials for Al-Ti, Al-Ta, Al-Zr, Al-Nb and Al-Hf binary intermetallic systems, Computational Materials Science, 213, p. 111685, 2022
MEAM_AlNi_2007 (Ni, Al)¶
e Silva, J. Ågren, M. T. Clavaguera-Mora, D. Djurovic, T. Gomez-Acebo, B. Lee, Z. Liu, P. Miodownik, and H. J. Seifert, Applications of computational thermodynamics—the extension from phase equilibrium to phase transformations and other properties, Calphad, 31, pp. 53–74, 2007
MEAM_AlNi_2022 (Ni, Al)¶
Mahata, T. Mukhopadhyay, and M. A. Zaeem, Modified embedded-atom method interatomic potentials for Al-Cu, Al-Fe and Al-Ni binary alloys: From room temperature to melting point, Computational Materials Science, 201, p. 110902, 2022
MEAM_AlSiMgCuFe_2012 (Fe, Si, Cu, Mg, Al)¶
Jelinek, S. Groh, M. F. Horstemeyer, J. Houze, S. Kim, G. J. Wagner, A. Moitra, and M. I. Baskes, Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys, Physical Review B, 85, p. 245102, 2012
MEAM_AlTa_2022 (Ta, Al)¶
Fereidonnejad, A. O. Moghaddam, and M. Moaddeli, Modified embedded-atom method interatomic potentials for Al-Ti, Al-Ta, Al-Zr, Al-Nb and Al-Hf binary intermetallic systems, Computational Materials Science, 213, p. 111685, 2022
MEAM_AlTi_2022 (Al, Ti)¶
Fereidonnejad, A. O. Moghaddam, and M. Moaddeli, Modified embedded-atom method interatomic potentials for Al-Ti, Al-Ta, Al-Zr, Al-Nb and Al-Hf binary intermetallic systems, Computational Materials Science, 213, p. 111685, 2022
MEAM_AlU_2015 (Al, U)¶
Pascuet and J. Fernández, Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy, Journal of Nuclear Materials, 467, pp. 229–239, 2015
MEAM_AlVH_2013 (H, Al, V)¶
Shim, W. Ko, K. Kim, H. Lee, Y. Lee, J. Suh, Y. W. Cho, and B. Lee, Prediction of hydrogen permeability in V–Al and V–Ni alloys, Journal of membrane science, 430, pp. 234–241, 2013
MEAM_AlZr_2022 (Zr, Al)¶
Fereidonnejad, A. O. Moghaddam, and M. Moaddeli, Modified embedded-atom method interatomic potentials for Al-Ti, Al-Ta, Al-Zr, Al-Nb and Al-Hf binary intermetallic systems, Computational Materials Science, 213, p. 111685, 2022
MEAM_Al_2015 (Al)¶
Asadi, M. A. Zaeem, S. Nouranian, and M. I. Baskes, Two-phase solid–liquid coexistence of Ni, Cu, and Al by molecular dynamics simulations using the modified embedded-atom method, Acta Materialia, 86, pp. 169–181, 2015
MEAM_BeO_2019 (O, Be)¶
Wei, W. Zhou, S. Li, P. Shen, S. Ren, A. Hu, and W. Zhou, Modified embedded atom method potential for modeling the thermodynamic properties of high thermal conductivity beryllium oxide, ACS omega, 4, pp. 6339–6346, 2019
MEAM_Bi_2021 (Bi)¶
Zhou, D. E. Dickel, M. I. Baskes, S. Mun, and M. A. Zaeem, A modified embedded-atom method interatomic potential for bismuth, Modelling and Simulation in Materials Science and Engineering, 29, p. 065008, 2021
MEAM_CH_2014 (H, C)¶
Nouranian, M. A. Tschopp, S. R. Gwaltney, M. I. Baskes, and M. F. Horstemeyer, An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method, Physical Chemistry Chemical Physics, 16, pp. 6233–6249, 2014
MEAM_C_2005 (C)¶
Lee and J. W. Lee, A modified embedded atom method interatomic potential for carbon, Calphad, 29, pp. 7–16, 2005
MEAM_CoAl_2012 (Co, Al)¶
Dong, H. Kim, W. Ko, B. Lee, and B. Lee, Atomistic modeling of pure Co and Co–Al system, Calphad, 38, pp. 7–16, 2012
MEAM_CoCrMnNiFe_2017 (Co, Ni, Mn, Cr, Fe)¶
Choi, Y. Kim, D. Seol, and B. Lee, Modified embedded-atom method interatomic potentials for the Co-Cr, Co-Fe, Co-Mn, Cr-Mn and Mn-Ni binary systems, Computational Materials Science, 130, pp. 121–129, 2017
MEAM_CoCrMn_2017 (Co, Mn, Cr)¶
Choi, Y. Kim, D. Seol, and B. Lee, Modified embedded-atom method interatomic potentials for the Co-Cr, Co-Fe, Co-Mn, Cr-Mn and Mn-Ni binary systems, Computational Materials Science, 130, pp. 121–129, 2017
MEAM_CoNiCrFeMn_2018 (Co, Fe, Mn, Ni, Cr)¶
Choi, Y. H. Jo, S. S. Sohn, S. Lee, and B. Lee, Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study, npj Computational Materials, 4, pp. 1–9, 2018
MEAM_CoTiV_2020 (V, Co, Ti)¶
Oh, D. Seol, and B. Lee, Second nearest-neighbor modified embedded-atom method interatomic potentials for the Co-M (M= Ti, V) binary systems, Calphad, 70, p. 101791, 2020
MEAM_CuC_2021 (Cu, C)¶
Agrawal and R. Mirzaeifar, Copper-graphene composites; developing the MEAM potential and investigating their mechanical properties, Computational Materials Science, 188, p. 110204, 2021
MEAM_CuCoMo_2020 (Co, Mo, Cu)¶
Wang, S. Oh, and B. Lee, Second-nearest-neighbor modified embedded-atom method interatomic potential for Cu-M (M= Co, Mo) binary systems, Computational Materials Science, 178, p. 109627, 2020
MEAM_CuCo_2020 (Co, Cu)¶
Wang, S. Oh, and B. Lee, Second-nearest-neighbor modified embedded-atom method interatomic potential for Cu-M (M= Co, Mo) binary systems, Computational Materials Science, 178, p. 109627, 2020
MEAM_CuMo_2020 (Mo, Cu)¶
Wang, S. Oh, and B. Lee, Second-nearest-neighbor modified embedded-atom method interatomic potential for Cu-M (M= Co, Mo) binary systems, Computational Materials Science, 178, p. 109627, 2020
MEAM_CuNTi_2020 (N, Cu, Ti)¶
Miraz, N. Dhariwal, W. Meng, B. R. Ramachandran, and C. D. Wick, Development and application of interatomic potentials to study the stability and shear strength of Ti/TiN and Cu/TiN interfaces, Materials & Design, 196, p. 109123, 2020
MEAM_CuNi_2003 (Ni, Cu)¶
Lee, J. Shim, and M. Baskes, Semiempirical atomic potentials for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb based on first and second nearest-neighbor modified embedded atom method, Physical Review B, 68, p. 144112, 2003
MEAM_Cu_2015 (Cu)¶
Asadi, M. A. Zaeem, S. Nouranian, and M. I. Baskes, Two-phase solid–liquid coexistence of Ni, Cu, and Al by molecular dynamics simulations using the modified embedded-atom method, Acta Materialia, 86, pp. 169–181, 2015
MEAM_Cu_2018 (Cu)¶
Etesami and E. Asadi, Molecular dynamics for near melting temperatures simulations of metals using modified embedded-atom method, Journal of Physics and Chemistry of Solids, 112, pp. 61–72, 2018
MEAM_FeAl_2010 (Fe, Al)¶
Lee and B. Lee, Modified embedded-atom method interatomic potential for the Fe–Al system, Journal of Physics: Condensed Matter, 22, p. 175702, 2010
MEAM_FeC_2006 (Fe, C)¶
Lee, A modified embedded-atom method interatomic potential for the Fe–C system, Acta Materialia, 54, pp. 701 - 711, 2006 link
MEAM_FeC_2014 (Fe, C)¶
Liyanage, S. Kim, J. Houze, S. Kim, M. A. Tschopp, M. I. Baskes, and M. F. Horstemeyer, Structural, elastic, and thermal properties of cementite (Fe 3 C) calculated using a modified embedded atom method, Physical Review B, 89, p. 094102, 2014
MEAM_FeCrV_2001 (Fe, Cr, V)¶
Lee, M. Baskes, H. Kim, and Y. K. Cho, Second nearest-neighbor modified embedded atom method potentials for bcc transition metals, Physical Review B, 64, p. 184102, 2001
MEAM_FeCr_2001 (Fe, Cr)¶
Lee, J. Shim, and H. M. Park, A semi-empirical atomic potential for the Fe-Cr binary system, Calphad, 25, pp. 527–534, 2001
MEAM_FeCu_2005 (Fe, Cu)¶
Lee, B. D. Wirth, J. Shim, J. Kwon, S. C. Kwon, and J. Hong, Modified embedded-atom method interatomic potential for the Fe- Cu alloy system and cascade simulations on pure Fe and Fe- Cu alloys, Physical Review B, 71, p. 184205, 2005
MEAM_FeH_2007 (Fe, H)¶
Lee, T. Lee, and S. Kim, A modified embedded-atom method interatomic potential for the Fe–N system: a comparative study with the Fe–C system, Acta materialia, 54, pp. 4597–4607, 2006
MEAM_FeMnSiC_2019 (Fe, Mn, Si, C)¶
Aslam, M. Baskes, D. Dickel, S. Adibi, B. Li, H. Rhee, M. A. Zaeem, and M. Horstemeyer, Thermodynamic and kinetic behavior of low-alloy steels: An atomic level study using an Fe-Mn-Si-C modified embedded atom method (MEAM) potential, Materialia, 8, p. 100473, 2019
MEAM_FeMn_2009 (Fe, Mn)¶
Kim, Y. Shin, and B. Lee, Modified embedded-atom method interatomic potentials for pure Mn and the Fe–Mn system, Acta Materialia, 57, pp. 474–482, 2009
MEAM_FeN_2006 (Fe, N)¶
Lee, T. Lee, and S. Kim, A modified embedded-atom method interatomic potential for the Fe–N system: a comparative study with the Fe–C system, Acta materialia, 54, pp. 4597–4607, 2006
MEAM_FeP_2012 (Fe, P)¶
Ko, N. J. Kim, and B. Lee, Atomistic modeling of an impurity element and a metal–impurity system: pure P and Fe–P system, Journal of Physics: Condensed Matter, 24, p. 225002, 2012
MEAM_FePt_2006 (Fe, Pt)¶
Kim, Y. Koo, and B. Lee, Modified embedded-atom method interatomic potential for the Fe–Pt alloy system, Journal of materials research, 21, pp. 199–208, 2006
MEAM_FeTiC_2009 (Fe, C, Ti)¶
Kim, W. Jung, and B. Lee, Modified embedded-atom method interatomic potentials for the Fe–Ti–C and Fe–Ti–N ternary systems, Acta Materialia, 57, pp. 3140 - 3147, 2009 link
MEAM_FeTi_2008 (Fe, Ti)¶
Sa and B. Lee, Modified embedded-atom method interatomic potentials for the Fe–Nb and Fe–Ti binary systems, Scripta Materialia, 59, pp. 595–598, 2008
MEAM_Fe_2015 (Fe)¶
Asadi, M. A. Zaeem, S. Nouranian, and M. I. Baskes, Quantitative modeling of the equilibration of two-phase solid-liquid Fe by atomistic simulations on diffusive time scales, Physical Review B, 91, p. 024105, 2015
MEAM_Fe_2018 (Fe)¶
Etesami and E. Asadi, Molecular dynamics for near melting temperatures simulations of metals using modified embedded-atom method, Journal of Physics and Chemistry of Solids, 112, pp. 61–72, 2018
MEAM_GaInN_2009 (In, Ga, N)¶
Do, Y. Shin, and B. Lee, Atomistic modeling of III–V nitrides: modified embedded-atom method interatomic potentials for GaN, InN and Ga1- xInxN, Journal of Physics: Condensed Matter, 21, p. 325801, 2009
MEAM_Ge_2008 (Ge)¶
Kim, Y. Shin, and B. Lee, A modified embedded-atom method interatomic potential for Germanium, Calphad, 32, pp. 34–42, 2008
MEAM_HfNbTaTiZr_2021 (Ta, Zr, Hf, Nb, Ti)¶
Huang, L. Liu, X. Duan, W. Liao, J. Huang, H. Sun, and C. Yu, Atomistic simulation of chemical short-range order in HfNbTaZr high entropy alloy based on a newly-developed interatomic potential, Materials & Design, 202, p. 109560, 2021
MEAM_In_2008 (In)¶
Do, Y. Shin, and B. Lee, A modified embedded-atom method interatomic potential for indium, Calphad, 32, pp. 82–88, 2008
MEAM_LiSi_2012 (Si, Li)¶
Cui, F. Gao, Z. Cui, and J. Qu, A second nearest-neighbor embedded atom method interatomic potential for Li–Si alloys, Journal of Power Sources, 207, pp. 150–159, 2012
MEAM_Li_2011 (Li)¶
Cui, F. Gao, Z. Cui, and J. Qu, Developing a second nearest-neighbor modified embedded atom method interatomic potential for lithium, Modelling and simulation in materials science and engineering, 20, p. 015014, 2011
MEAM_MgAlZn_2018 (Zn, Mg, Al)¶
Dickel, M. I. Baskes, I. Aslam, and C. D. Barrett, New interatomic potential for Mg–Al–Zn alloys with specific application to dilute Mg-based alloys, Modelling and simulation in materials science and engineering, 26, p. 045010, 2018
MEAM_MgAl_2009 (Mg, Al)¶
Kim, N. J. Kim, and B. Lee, Atomistic modeling of pure Mg and Mg–Al systems, Calphad, 33, pp. 650–657, 2009
MEAM_MgCaZn_2019 (Ca, Mg, Zr)¶
Jang, D. Seol, and B. Lee, Modified embedded-atom method interatomic potential for the Mg–Zn–Ca ternary system, Calphad, 67, p. 101674, 2019
MEAM_MgCa_2015 (Ca, Mg)¶
Kim, J. B. Jeon, and B. Lee, Modified embedded-atom method interatomic potentials for Mg–X (X= Y, Sn, Ca) binary systems, Calphad, 48, pp. 27–34, 2015
MEAM_MgLi_2012 (Mg, Li)¶
Kim, I. Jung, and B. Lee, Atomistic modeling of pure Li and Mg–Li system, Modelling and Simulation in Materials Science and Engineering, 20, p. 035005, 2012
MEAM_MgNdPb_2017 (Mg, Nd, Pb)¶
Kim and B. Lee, Modified embedded-atom method interatomic potentials for Mg-Nd and Mg-Pb binary systems, Calphad, 57, pp. 55–61, 2017
MEAM_MgYSn_2015 (Y, Sn, Mg)¶
Kim, J. B. Jeon, and B. Lee, Modified embedded-atom method interatomic potentials for Mg–X (X= Y, Sn, Ca) binary systems, Calphad, 48, pp. 27–34, 2015
MEAM_MgY_2018 (Y, Mg)¶
Ahmad, S. Groh, M. Ghazisaeidi, and W. A. Curtin, Modified embedded-atom method interatomic potential for Mg–Y alloys, Modelling and Simulation in Materials Science and Engineering, 26, p. 065010, 2018
MEAM_MoW_2001 (W, Mo)¶
Lee, M. Baskes, H. Kim, and Y. K. Cho, Second nearest-neighbor modified embedded atom method potentials for bcc transition metals, Physical Review B, 64, p. 184102, 2001
MEAM_NAlTi_2019 (N, Al, Ti)¶
Almyras, D. G. Sangiovanni, and K. Sarakinos, Semi-empirical force-field model for the Ti1- xAlxN (0≤ x≤ 1) system, Materials, 12, p. 215, 2019
MEAM_NaSn_2020 (Na, Sn)¶
Kim, W. Ko, and B. Lee, Second nearest-neighbor modified embedded atom method interatomic potentials for the Na unary and Na-Sn binary systems, Computational Materials Science, 185, p. 109953, 2020
MEAM_NbFe_2008 (Fe, Nb)¶
Sa and B. Lee, Modified embedded-atom method interatomic potentials for the Fe–Nb and Fe–Ti binary systems, Scripta Materialia, 59, pp. 595–598, 2008
MEAM_NbTa_2001 (Ta, Nb)¶
Lee, M. Baskes, H. Kim, and Y. K. Cho, Second nearest-neighbor modified embedded atom method potentials for bcc transition metals, Physical Review B, 64, p. 184102, 2001
MEAM_NiAlCo_2015 (Ni, Al, Co)¶
Kim, W. Jung, and B. Lee, Modified embedded-atom method interatomic potentials for the Ni–Co binary and the Ni–Al–Co ternary systems, Modelling and Simulation in Materials Science and Engineering, 23, p. 055004, 2015
MEAM_NiAlTi_2017 (Ni, Al, Ti)¶
Kim, H. Kim, W. Jung, and B. Lee, Development and application of Ni-Ti and Ni-Al-Ti 2NN-MEAM interatomic potentials for Ni-base superalloys, Computational Materials Science, 139, pp. 225–233, 2017
MEAM_NiH_2011 (Ni, H)¶
Ko, J. Shim, and B. Lee, Atomistic modeling of the Al–H and Ni–H systems, Journal of Materials Research, 26, pp. 1552–1560, 2011
MEAM_NiTi_2015 (Ni, Ti)¶
Ko, B. Grabowski, and J. Neugebauer, Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition, Physical Review B, 92, p. 134107, 2015
MEAM_NiTi_2019 (Ni, Ti)¶
Kavousi, B. R. Novak, M. I. Baskes, M. A. Zaeem, and D. Moldovan, Modified embedded-atom method potential for high-temperature crystal-melt properties of Ti–Ni alloys and its application to phase field simulation of solidification, Modelling and Simulation in Materials Science and Engineering, 28, p. 015006, 2019
MEAM_NiVH_2013 (Ni, H, V)¶
Shim, W. Ko, K. Kim, H. Lee, Y. Lee, J. Suh, Y. W. Cho, and B. Lee, Prediction of hydrogen permeability in V–Al and V–Ni alloys, Journal of membrane science, 430, pp. 234–241, 2013
MEAM_NiW_2003 (Ni, W)¶
Shim, S. I. Park, Y. W. Cho, and B. Lee, Modified embedded-atom method calculation for the Ni–W system, Journal of materials research, 18, pp. 1863–1867, 2003
MEAM_Ni_2015 (Ni)¶
Asadi, M. A. Zaeem, S. Nouranian, and M. I. Baskes, Two-phase solid–liquid coexistence of Ni, Cu, and Al by molecular dynamics simulations using the modified embedded-atom method, Acta Materialia, 86, pp. 169–181, 2015
MEAM_Ni_2018 (Ni)¶
Etesami and E. Asadi, Molecular dynamics for near melting temperatures simulations of metals using modified embedded-atom method, Journal of Physics and Chemistry of Solids, 112, pp. 61–72, 2018
MEAM_PbSn_2018 (Sn, Pb)¶
Etesami, M. I. Baskes, M. Laradji, and E. Asadi, Thermodynamics of solid Sn and PbSn liquid mixtures using molecular dynamics simulations, Acta Materialia, 161, pp. 320–330, 2018
MEAM_Pb_2003 (Pb)¶
Lee, J. Shim, and M. Baskes, Semiempirical atomic potentials for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb based on first and second nearest-neighbor modified embedded atom method, Physical Review B, 68, p. 144112, 2003
MEAM_PdAlCoCuFeMoNiTi_2018 (Co, Fe, Ni, Mo, Cu, Pd, Al, Ti)¶
Jeong, C. S. Park, H. Do, S. Park, and B. Lee, Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pd-M (M= Al, Co, Cu, Fe, Mo, Ni, Ti) binary systems, Calphad, 62, pp. 172–186, 2018
MEAM_PtAlCoCuMoNiTiV_2017 (Co, Ni, Mo, Pt, Cu, V, Al, Ti)¶
Kim, D. Seol, J. Ji, H. Jang, Y. Kim, and B. Lee, Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pt-M (M= Al, Co, Cu, Mo, Ni, Ti, V) binary systems, Calphad, 59, pp. 131–141, 2017
MEAM_PtPdC_2020 (Pd, Pt, C)¶
Jeong and B. Lee, Interatomic potentials for Pt-C and Pd-C systems and a study of structure-adsorption relationship in large Pt/graphene system, Computational Materials Science, 185, p. 109946, 2020
MEAM_SiC_2014 (Si, C)¶
Kang, T. Eun, M. Jun, and B. Lee, Governing factors for the formation of 4H or 6H-SiC polytype during SiC crystal growth: An atomistic computational approach, Journal of Crystal Growth, 389, pp. 120–133, 2014
MEAM_SiOAu_2005 (O, Au, Si)¶
Kuo and P. Clancy, Development of atomistic MEAM potentials for the silicon–oxygen–gold ternary system, Modelling and Simulation in Materials Science and Engineering, 13, p. 1309, 2005
MEAM_Si_2007 (Si)¶
Lee, A modified embedded atom method interatomic potential for silicon, Calphad, 31, pp. 95–104, 2007
MEAM_Si_2018 (Si)¶
Huang, X. Dong, L. Liu, and P. Li, An improved modified embedded-atom method potential to fit the properties of silicon at high temperature, Computational Materials Science, 153, pp. 251–257, 2018
MEAM_Sn_2017 (Sn)¶
Vella, M. Chen, F. H. Stillinger, E. A. Carter, P. G. Debenedetti, and A. Z. Panagiotopoulos, Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field, Physical Review B, 95, p. 064202, 2017
MEAM_Sn_2018 (Sn)¶
Ko, D. Kim, Y. Kwon, and M. H. Lee, Atomistic simulations of pure tin based on a new modified embedded-atom method interatomic potential, Metals, 8, p. 900, 2018
MEAM_TiAl_2018 (Al, Ti)¶
Sun, B. R. Ramachandran, and C. D. Wick, Solid, liquid, and interfacial properties of TiAl alloys: parameterization of a new modified embedded atom method model, Journal of Physics: Condensed Matter, 30, p. 075002, 2018
MEAM_TiCN_2008 (N, C, Ti)¶
Kim and B. Lee, Modified embedded-atom method interatomic potentials for the Ti–C and Ti–N binary systems, Acta Materialia, 56, pp. 3481 - 3489, 2008 link
MEAM_Ti_2006 (Ti)¶
Kim, B. Lee, and M. Baskes, Modified embedded-atom method interatomic potentials for Ti and Zr, Physical Review B, 74, p. 014101, 2006
MEAM_USi_2017 (Si, U)¶
Beeler, M. Baskes, D. Andersson, M. W. Cooper, and Y. Zhang, A modified Embedded-Atom Method interatomic potential for uranium-silicide, Journal of Nuclear Materials, 495, pp. 267–276, 2017
MEAM_UZr_2015 (Zr, U)¶
Moore, B. Beeler, C. Deo, M. Baskes, and M. Okuniewski, Atomistic modeling of high temperature uranium–zirconium alloy structure and thermodynamics, Journal of Nuclear Materials, 467, pp. 802–819, 2015
MEAM_U_2014 (U)¶
Fernandez and M. Pascuet, On the accurate description of uranium metallic phases: a MEAM interatomic potential approach, Modelling and Simulation in Materials Science and Engineering, 22, p. 055019, 2014
MEAM_VH_2011 (H, V)¶
Shim, Y. Lee, E. Fleury, Y. W. Cho, W. Ko, and B. Lee, A modified embedded-atom method interatomic potential for the V–H system, Calphad, 35, pp. 302–307, 2011
MEAM_VNiTi_2017 (Ni, V, Ti)¶
Maisel, W. Ko, J. Zhang, B. Grabowski, and J. Neugebauer, Thermomechanical response of NiTi shape-memory nanoprecipitates in TiV alloys, Physical Review Materials, 1, p. 033610, 2017
MEAM_VPdY_2013 (Y, Pd, V)¶
Ko and B. Lee, Modified embedded-atom method interatomic potentials for pure Y and the V–Pd–Y ternary system, Modelling and Simulation in Materials Science and Engineering, 21, p. 085008, 2013
MEAM_W_2022 (W)¶
Hiremath, S. Melin, E. Bitzek, and P. A. Olsson, Effects of interatomic potential on fracture behaviour in single-and bicrystalline tungsten, Computational Materials Science, 207, p. 111283, 2022
MEAM_ZnMg_2018 (Zr, Mg)¶
Jang, K. Kim, and B. Lee, Modified embedded-atom method interatomic potentials for pure Zn and Mg-Zn binary system, Calphad, 60, pp. 200–207, 2018
MEAM_ZrAgCu_2009 (Zr, Ag, Cu)¶
Kang, I. Sa, J. Lee, E. Fleury, and B. Lee, Atomistic modeling of the Cu–Zr–Ag bulk metallic glass system, Scripta Materialia, 61, pp. 801–804, 2009
MEAM_ZrH_2014 (Zr, H)¶
Lee and B. Lee, A comparative study on hydrogen diffusion in amorphous and crystalline metals using a molecular dynamics simulation, Metallurgical and Materials Transactions A, 45, pp. 2906–2915, 2014
MEAM_Zr_2006 (Zr)¶
Kim, B. Lee, and M. Baskes, Modified embedded-atom method interatomic potentials for Ti and Zr, Physical Review B, 74, p. 014101, 2006
MTP_Si_2019a (Si)¶
Bartók, J. Kermode, N. Bernstein, and G. Csányi, Machine learning a general-purpose interatomic potential for silicon, Physical Review X, 8, p. 041048, 2018
Shapeev, Moment tensor potentials: A class of systematically improvable interatomic potentials, Multiscale Modeling & Simulation, 14, pp. 1153–1173, 2016
MTP_Si_2019b (Si)¶
Bartók, J. Kermode, N. Bernstein, and G. Csányi, Machine learning a general-purpose interatomic potential for silicon, Physical Review X, 8, p. 041048, 2018
Shapeev, Moment tensor potentials: A class of systematically improvable interatomic potentials, Multiscale Modeling & Simulation, 14, pp. 1153–1173, 2016
MacKerell_HO_1998 (O, H)¶
MacKerell, D. Bashford, M. Bellott, R. L. Dunbrack, J. D. Evanseck, M. J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. Joseph-McCarthy, L. Kuchnir, K. Kuczera, F. T. K. Lau, C. Mattos, S. Michnick, T. Ngo, D. T. Nguyen, B. Prodhom, W. E. Reiher, B. Roux, M. Schlenkrich, J. C. Smith, R. Stote, J. Straub, M. Watanabe, J. Wiórkiewicz-Kuczera, D. Yin, and M. Karplus, All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins, The Journal of Physical Chemistry B, 102, pp. 3586-3616, 1998
MarianGastreich_SiBNH_2000 (B, H, Si, N)¶
Marian and M. Gastreich, A systematic theoretical study of molecular Si/N, B/N, and Si/B/N (H) compounds and parameterisation of a force-field for molecules and solids, Journal of Molecular Structure: THEOCHEM, 506, pp. 107–129, 2000
MarianGastreich_SiBN_2003 (B, N, Si)¶
Gastreich, J. D. Gale, and C. M. Marian, Charged-particle potential for boron nitrides, silicon nitrides, and borosilazane ceramics: Derivation of parameters and probing of capabilities, Physical Review B, 68, p. 094110, 2003
Marrocchelli_GeO_2010 (Ge, O)¶
Marrocchelli, M. Salanne, P. Madden, C. Simon, and P. Turq, The construction of a reliable potential for GeO2 from first principles, Molecular Physics, 107, pp. 443-452, 2009 link
Matsui_AlCaMgOSi_1994 (Ca, O, Si, Mg, Al)¶
Matsui, A transferable interatomic potential model for crystals and melts in the system CaO–MgO–Al2O3–SiO3, MinMag, 58, pp. 571–572, 1994
Matsui_MgOSi_1987 (O, Mg, Si)¶
Matsui, M. Akaogi, and T. Matsumoto, Computational model of the structural and elastic properties of the ilmenite and perovskite phases of MgSiO3, Physics and Chemistry of Minerals, 14, pp. 101–106, 1987
Matsui_OTi_1991 (O, Ti)¶
Matsui and M. Akaogi, Molecular Dynamics Simulation of the Structural and Physical Properties of the Four Polymorphs of TiO2, Molecular Simulation, 6, pp. 239-244, 1991
MitchellFincham_CaF_1993 (Ca, F)¶
Mitchell and D. Fincham, Shell model simulations by adiabatic dynamics, Journal of Physics: Condensed Matter, 5, pp. 1031–1038, 1993
MitchellFincham_MgO_1993 (O, Mg)¶
Mitchell and D. Fincham, Shell model simulations by adiabatic dynamics, Journal of Physics: Condensed Matter, 5, pp. 1031–1038, 1993
MitchellFincham_NaCl_1993 (Na, Cl)¶
Mitchell and D. Fincham, Shell model simulations by adiabatic dynamics, Journal of Physics: Condensed Matter, 5, pp. 1031–1038, 1993
Moliere_CSiF_1999 (F, C, Si)¶
Abrams and D. B. Graves, Molecular dynamics simulations of Si etching by energetic CF 3+, Journal of applied physics, 86, pp. 5938–5948, 1999
Moliere_ClFSi_2003 (F, Cl, Si)¶
Humbird and D. B. Graves, Improved interatomic potentials for silicon–fluorine and silicon–chlorine, The Journal of Chemical Physics, 120, pp. 2405-2412, 2004 link
Murty_HSi_1995 (H, Si)¶
Murty and H. A. Atwater, Empirical interaction potential for Si-H interactions, Phys. Rev. B, 51, pp. 4889–4893, 1995
Oligschleger_Se_1996 (Se)¶
Oligschleger, R. O. Jones, S. M. Reimann, and H. R. Schober, Model interatomic potential for simulations in selenium, Phys. Rev. B, 53, pp. 6165–6173, 1996 link
Pedone_2006Fe2 (Co, Mn, Nd, P, Li, Gd, Ti, Ca, Ni, Cr, O, Na, Sr, Cu, Mg, Al, K, Er, Ag, Ge, Fe, Zr, Sc, Si, Zn, Sn, Ba, Be)¶
Pedone, G. Malavasi, M. Menziani, A. Cormack, and U. Segre, A new self-consistent empirical interatomic potential model for oxides, silicates and silica-based glasses, J. Phys. Chem. B, 110, pp. 11780–11795, 2006
Pedone_2006Fe3 (Co, Mn, Nd, P, Li, Gd, Ti, Ca, Ni, Cr, O, Na, Sr, Cu, Mg, Al, K, Er, Ag, Ge, Fe, Zr, Sc, Si, Zn, Sn, Ba, Be)¶
Pedone, G. Malavasi, M. Menziani, A. Cormack, and U. Segre, A new self-consistent empirical interatomic potential model for oxides, silicates and silica-based glasses, J. Phys. Chem. B, 110, pp. 11780–11795, 2006
Pedone_AlCaNaOSi_2012 (Ca, O, Na, Si, Al)¶
Pedone, E. Gambuzzi, and M. C. Menziani, Unambiguous Description of the Oxygen Environment in Multicomponent Aluminosilicate Glasses from 17O Solid State NMR Computational Spectroscopy, The Journal of Physical Chemistry C, 116, pp. 14599-14609, 2012
Pedone_LiNaKSiO_2007 (K, O, Na, Si, Li)¶
Pedone, G. Malavasi, A. N. Cormack, U. Segre, and M. C. Menziani, Insight into elastic properties of binary alkali silicate glasses; prediction and interpretation through atomistic simulation techniques, Chemistry of materials, 19, pp. 3144–3154, 2007
Pedone_NaLiCaMgBSiO_2022 (Ca, B, O, Na, Si, Li, Mg)¶
Bertani, A. Pallini, M. Cocchi, M. C. Menziani, and A. Pedone, A new self-consistent empirical potential model for multicomponent borate and borosilicate glasses, Journal of the American Ceramic Society, 2022
Pedone_SiAlPNaKLiCaO_2021 (Ca, K, O, Na, Si, P, Li, Al)¶
Bertani, M. C. Menziani, and A. Pedone, Improved empirical force field for multicomponent oxide glasses and crystals, Physical Review Materials, 5, p. 045602, 2021
Pinilla_HO_2012 (O, H)¶
Pinilla, A. H. Irani, N. Seriani, and S. Scandolo, Ab initio parameterization of an all-atom polarizable and dissociable force field for water, The Journal of Chemical Physics, 136, p., 2012 link
ReaxFF_CHArHeNeKr_2016 (He, Ar, Kr, Ne, H, C)¶
Yoon, A. Rahnamoun, J. L. Swett, V. Iberi, D. A. Cullen, I. V. Vlassiouk, A. Belianinov, S. Jesse, X. Sang, O. S. Ovchinnikova, and others, Atomistic-scale simulations of defect formation in graphene under noble gas ion irradiation, ACS nano, 10, pp. 8376–8384, 2016
ReaxFF_CHBN_2015 (B, H, C, N)¶
Pai, B. C. Yeo, and S. S. Han, Development of the ReaxFF CBN reactive force field for the improved design of liquid CBN hydrogen storage materials, Physical Chemistry Chemical Physics, 18, pp. 1818–1827, 2016
ReaxFF_CHF (F, H, C)¶
. Oliver Böhm, CHF parameter set Version 4.6, 2015
ReaxFF_CHFe_2016 (Fe, H, C)¶
Islam, C. Zou, A. C. van Duin, and S. Raman, Interactions of hydrogen with the iron and iron carbide interfaces: a ReaxFF molecular dynamics study, Physical Chemistry Chemical Physics, 18, pp. 761–771, 2016
ReaxFF_CHGa_2021 (Ga, H, C)¶
Rajabpour, Q. Mao, N. Nayir, J. A. Robinson, and A. C. Van Duin, Development and Applications of ReaxFF Reactive Force Fields for Group-III Gas-Phase Precursors and Surface Reactions with Graphene in Metal–Organic Chemical Vapor Deposition Synthesis, The Journal of Physical Chemistry C, 125, pp. 10747–10758, 2021
ReaxFF_CHIn_2021 (In, H, C)¶
Rajabpour, Q. Mao, N. Nayir, J. A. Robinson, and A. C. Van Duin, Development and Applications of ReaxFF Reactive Force Fields for Group-III Gas-Phase Precursors and Surface Reactions with Graphene in Metal–Organic Chemical Vapor Deposition Synthesis, The Journal of Physical Chemistry C, 125, pp. 10747–10758, 2021
ReaxFF_CHNa_2016 (Na, H, C)¶
Hjertenæs, A. Q. Nguyen, and H. Koch, A ReaxFF force field for sodium intrusion in graphitic cathodes, Physical Chemistry Chemical Physics, 18, pp. 31431–31440, 2016
ReaxFF_CHOAlGe_2017 (O, H, Ge, Al, C)¶
Zheng, S. Hong, G. Psofogiannakis, G. B. Rayner Jr, S. Datta, A. C. van Duin, and R. Engel-Herbert, Modeling and in situ probing of surface reactions in atomic layer deposition, ACS applied materials & interfaces, 9, pp. 15848–15856, 2017
ReaxFF_CHOAl_2016 (O, H, C, Al)¶
Hong and A. C. van Duin, Atomistic-scale analysis of carbon coating and its effect on the oxidation of aluminum nanoparticles by ReaxFF-molecular dynamics simulations, The Journal of Physical Chemistry C, 120, pp. 9464–9474, 2016
ReaxFF_CHOCaSiAlS_2012 (Ca, S, O, Si, H, Al, C)¶
Liu, A. Jaramillo-Botero, W. A. Goddard III, and H. Sun, Development of a ReaxFF reactive force field for ettringite and study of its mechanical failure modes from reactive dynamics simulations, The Journal of Physical Chemistry A, 116, pp. 3918–3925, 2012
ReaxFF_CHOCsKNaClIFLi_2019 (K, O, Na, H, Li, Cs, F, Cl, I, C)¶
Fedkin, Y. K. Shin, N. Dasgupta, J. Yeon, W. Zhang, D. Van Duin, A. C. van Duin, K. Mori, A. Fujiwara, M. Machida, and others, Development of the ReaxFF Methodology for Electrolyte–Water Systems, The Journal of Physical Chemistry A, 123, pp. 2125–2141, 2019
ReaxFF_CHOFeSCr_2015 (Fe, Cr, S, O, H, C)¶
Shin, H. Kwak, A. V. Vasenkov, D. Sengupta, and A. C. van Duin, Development of a ReaxFF reactive force field for Fe/Cr/O/S and application to oxidation of butane over a pyrite-covered Cr2O3 catalyst, ACS Catalysis, 5, pp. 7226–7236, 2015
ReaxFF_CHOFe_2010 (O, Fe, H, C)¶
Aryanpour, A. C. T. van Duin, and J. D. Kubicki, Development of a Reactive Force Field for Iron−Oxyhydroxide Systems, The Journal of Physical Chemistry A, 114, pp. 6298-6307, 2010
ReaxFF_CHOGe_2018 (O, Ge, H, C)¶
Nayir, A. C. Van Duin, and S. Erkoc, Development of a ReaxFF reactive force field for interstitial oxygen in germanium and its application to GeO2/Ge interfaces, The Journal of Physical Chemistry C, 123, pp. 1208–1218, 2018
ReaxFF_CHONBAl_2022 (B, O, N, H, Al, C)¶
Lele, P. Krstic, and A. C. van Duin, ReaxFF Force Field Development for Gas-Phase hBN Nanostructure Synthesis, The Journal of Physical Chemistry A, 2022
ReaxFF_CHONSFPtClNi_2010 (Ni, S, O, N, H, Pt, F, Cl, C)¶
Mueller, A. C. T. van Duin, and W. A. Goddard, Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel, The Journal of Physical Chemistry C, 114, pp. 4939-4949, 2010
ReaxFF_CHONSFe_2021 (Fe, S, O, N, H, C)¶
Moerman, D. Furman, and D. J. Wales, Development of ReaxFF Reactive Force Field for Aqueous Iron–Sulfur Clusters with Applications to Stability and Reactivity in Water, Journal of chemical information and modeling, 61, pp. 1204–1214, 2021
ReaxFF_CHONSMgPNaCuCl_2013 (S, O, Na, N, P, H, Cu, Cl, Mg, C)¶
Monti, C. Li, and V. Carravetta, Reactive dynamics simulation of monolayer and multilayer adsorption of glycine on Cu (110), The Journal of Physical Chemistry C, 117, pp. 5221–5228, 2013
ReaxFF_CHONSMgPNaCuCl_2013_2 (S, O, Na, N, P, H, Cu, Cl, Mg, C)¶
Monti, A. Corozzi, P. Fristrup, K. L. Joshi, Y. K. Shin, P. Oelschlaeger, A. C. Van Duin, and V. Barone, Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field, Physical Chemistry Chemical Physics, 15, pp. 15062–15077, 2013
ReaxFF_CHONSMgPNaCuCl_2018 (S, O, Na, N, P, H, Cu, Cl, Mg, C)¶
Zhang and A. C. Van Duin, Improvement of the ReaxFF description for functionalized hydrocarbon/water weak interactions in the condensed phase, The Journal of Physical Chemistry B, 122, pp. 4083–4092, 2018
ReaxFF_CHONSMgPNaCuCl_2018_08 (S, O, Na, N, P, H, Cu, Cl, Mg, C)¶
Vashisth, C. Ashraf, W. Zhang, C. E. Bakis, and A. C. van Duin, Accelerated ReaxFF simulations for describing the reactive cross-linking of polymers, The Journal of Physical Chemistry A, 122, pp. 6633–6642, 2018
ReaxFF_CHONSMgPNaCu_2013 (S, O, Na, N, P, H, Cu, Mg, C)¶
Huang, T. Bandosz, K. L. Joshi, A. C. Van Duin, and K. E. Gubbins, Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation, The Journal of chemical physics, 138, p. 034102, 2013
ReaxFF_CHONSMgPNaTiClFAu_2016 (S, O, Na, Au, N, P, H, F, Cl, Mg, C, Ti)¶
Monti, V. Carravetta, and H. Ågren, Simulation of gold functionalization with cysteine by reactive molecular dynamics, The journal of physical chemistry letters, 7, pp. 272–276, 2016
ReaxFF_CHONSMgPNaTiClFKLi_2020 (K, S, O, Na, N, P, H, Li, F, Cl, Mg, C, Ti)¶
Ganeshan, Y. K. Shin, N. C. Osti, Y. Sun, K. Prenger, M. Naguib, M. Tyagi, E. Mamontov, D. Jiang, and A. C. Van Duin, Structure and dynamics of aqueous electrolytes confined in 2D-TiO2/Ti3C2T2 MXene heterostructures, ACS Applied Materials & Interfaces, 12, pp. 58378–58389, 2020
ReaxFF_CHONSMgPNaTiClF_2013 (S, O, Na, N, P, H, F, Cl, Mg, C, Ti)¶
Kim and A. C. Van Duin, Simulation of titanium metal/titanium dioxide etching with chlorine and hydrogen chloride gases using the ReaxFF reactive force field, The Journal of Physical Chemistry A, 117, pp. 5655–5663, 2013
ReaxFF_CHONSMgPNaTiClF_2013_2 (S, O, Na, N, P, H, F, Cl, Mg, C, Ti)¶
Kim, A. C. van Duin, and J. D. Kubicki, Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl-, methanol, and formic acid using a reactive force field, Journal of Materials Research, 28, p. 513, 2013
ReaxFF_CHONSSiCaCsKSrNaMgAlCu_2015 (Ca, K, S, O, Na, N, Si, Sr, H, Cu, Cs, Mg, Al, C)¶
Psofogiannakis, J. F. McCleerey, E. Jaramillo, and A. C. van Duin, ReaxFF Reactive Molecular Dynamics Simulation of the Hydration of Cu-SSZ-13 Zeolite and the Formation of Cu Dimers, The Journal of Physical Chemistry C, 119, pp. 6678–6686, 2015
ReaxFF_CHONSSiCaCsKSrNaMgAl_2014 (Ca, K, S, O, Na, N, Si, Sr, H, Cs, Mg, Al, C)¶
Joshi, G. Psofogiannakis, A. C. Van Duin, and S. Raman, Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite, Physical Chemistry Chemical Physics, 16, pp. 18433–18441, 2014
ReaxFF_CHONSSiGe_2016 (S, O, N, Si, H, Ge, C)¶
Psofogiannakis and A. C. van Duin, Development of a ReaxFF reactive force field for Si/Ge/H systems and application to atomic hydrogen bombardment of Si, Ge, and SiGe (100) surfaces, Surface Science, 646, pp. 253 - 260, 2016 link
ReaxFF_CHONSSiLi_2013 (S, O, N, Si, H, Li, C)¶
A/S, Atomistix ToolKit 2014 Reference Manual, 2014
ReaxFF_CHONSSiNaAl_2012 (S, O, Na, N, Si, H, Al, C)¶
Bai, L. Liu, and H. Sun, Molecular dynamics simulations of methanol to olefin reactions in HZSM-5 zeolite using a reaxff force field, The Journal of Physical Chemistry C, 116, pp. 7029–7039, 2012
ReaxFF_CHONSSiNaP_2014 (S, O, Na, N, Si, P, H, C)¶
Zhang, A. C. van Duin, and J. K. Johnson, Development of a ReaxFF reactive force field for tetrabutylphosphonium glycinate/CO2 mixtures, The Journal of Physical Chemistry B, 118, pp. 12008–12016, 2014
ReaxFF_CHONSSiPtZrNiCuCoHeNeArKrXe_2010 (Ni, Co, Zr, S, O, He, Ar, N, Si, Kr, Ne, H, Pt, Cu, Xe, C)¶
Kamat, A. C. Van Duin, and A. Yakovlev, Molecular dynamics simulations of laser-induced incandescence of soot using an extended ReaxFF reactive force field, The Journal of Physical Chemistry A, 114, pp. 12561–12572, 2010
ReaxFF_CHONSSiPtZrNiCuCo_2005 (Ni, Co, Zr, S, O, N, Si, H, Pt, Cu, C)¶
Nielson, A. C. van Duin, J. Oxgaard, W. Deng, and W. A. Goddard, Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes, The Journal of Physical Chemistry A, 109, pp. 493–499, 2005
ReaxFF_CHONSSiPt_2009 (S, O, N, Si, H, Pt, C)¶
Zhang, A. C. V. Duin, S. V. Zybin, and W. A. Goddard Iii, Thermal decomposition of hydrazines from reactive dynamics using the ReaxFF reactive force field, The Journal of Physical Chemistry B, 113, pp. 10770–10778, 2009
ReaxFF_CHONSSi_2009 (S, O, N, Si, H, C)¶
Zhang, S. V. Zybin, A. C. van Duin, S. Dasgupta, W. A. Goddard III, and E. M. Kober, Carbon cluster formation during thermal decomposition of octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine and 1, 3, 5-triamino-2, 4, 6-trinitrobenzene high explosives from ReaxFF reactive molecular dynamics simulations, The Journal of Physical Chemistry A, 113, pp. 10619–10640, 2009
ReaxFF_CHONSSi_2011 (S, O, N, Si, H, C)¶
Liu, Y. Liu, S. V. Zybin, H. Sun, and W. A. Goddard, ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials, The Journal of Physical Chemistry A, 115, pp. 11016-11022, 2011
ReaxFF_CHONSSi_2012 (S, O, N, Si, H, C)¶
Kulkarni, D. G. Truhlar, S. Goverapet Srinivasan, A. C. van Duin, P. Norman, and T. E. Schwartzentruber, Oxygen interactions with silica surfaces: Coupled cluster and density functional investigation and the development of a new ReaxFF potential, The Journal of Physical Chemistry C, 117, pp. 258–269, 2012
ReaxFF_CHONSSi_2012_2 (S, O, N, Si, H, C)¶
Newsome, D. Sengupta, H. Foroutan, M. F. Russo, and A. C. van Duin, Oxidation of Silicon Carbide by O2 and H2O: A ReaxFF Reactive Molecular Dynamics Study, Part I, The Journal of Physical Chemistry C, 116, pp. 16111–16121, 2012
ReaxFF_CHONSSi_2018 (S, O, N, Si, H, C)¶
Soria, W. Zhang, P. A. Paredes-Olivera, A. C. Van Duin, and E. M. Patrito, Si/C/H ReaxFF reactive potential for silicon surfaces grafted with organic molecules, The Journal of Physical Chemistry C, 122, pp. 23515–23527, 2018
ReaxFF_CHONSZr_2020 (Zr, S, O, N, H, C)¶
Dwivedi, M. Kowalik, N. Rosenbach, D. S. Alqarni, Y. K. Shin, Y. Yang, J. C. Mauro, A. Tanksale, A. L. Chaffee, and A. C. Van Duin, Atomistic Mechanisms of Thermal Transformation in a Zr-Metal Organic Framework, MIL-140C, The Journal of Physical Chemistry Letters, 12, pp. 177–184, 2020
ReaxFF_CHONS_2010 (S, O, N, H, C)¶
Mattsson, J. M. D. Lane, K. R. Cochrane, M. P. Desjarlais, A. P. Thompson, F. Pierce, and G. S. Grest, First-principles and classical molecular dynamics simulation of shocked polymers, Phys. Rev. B, 81, p. 054103, 2010 link
ReaxFF_CHONSiCuAgZn_2015 (O, N, Si, Zn, H, Cu, Ag, C)¶
Lloyd, D. Cornil, A. Van Duin, D. van Duin, R. Smith, S. D. Kenny, J. Cornil, and D. Beljonne, Development of a ReaxFF potential for Ag/Zn/O and application to Ag deposition on ZnO, Surface Science, 645, pp. 67–73, 2016
ReaxFF_CHONSiPtZrYBaTi_2013 (Zr, O, Y, N, Si, H, Pt, Ba, C, Ti)¶
Naserifar, L. Liu, W. A. Goddard III, T. T. Tsotsis, and M. Sahimi, Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field, The Journal of Physical Chemistry C, 117, pp. 3308–3319, 2013
ReaxFF_CHONSi_2020 (O, N, Si, H, C)¶
Wang, Y. Shi, Q. Sun, K. Lu, M. Kubo, and J. Xu, Development of a Transferable ReaxFF Parameter Set for Carbon-and Silicon-Based Solid Systems, The Journal of Physical Chemistry C, 124, pp. 10007–10015, 2020
ReaxFF_CHONTi_2012 (O, N, H, C, Ti)¶
Jaramillo-Botero, Q. An, M. Cheng, W. A. Goddard III, L. W. Beegle, and R. Hodyss, Hypervelocity Impact Effect of Molecules from Enceladus’ Plume and Titan’s Upper Atmosphere on NASA’s Cassini Spectrometer from Reactive Dynamics Simulation, Physical review letters, 109, p. 213201, 2012
ReaxFF_CHONZrYBa_2008 (Zr, O, Y, N, H, Ba, C)¶
Van Duin, B. V. Merinov, S. S. Jang, and W. A. Goddard, ReaxFF reactive force field for solid oxide fuel cell systems with application to oxygen ion transport in yttria-stabilized zirconia, The Journal of Physical Chemistry A, 112, pp. 3133–3140, 2008
ReaxFF_CHON_2003 (O, H, C, N)¶
Strachan, A. C. van Duin, D. Chakraborty, S. Dasgupta, and W. A. Goddard III, Shock waves in high-energy materials: The initial chemical events in nitramine RDX, Physical Review Letters, 91, p. 098301, 2003
ReaxFF_CHON_2009 (O, H, C, N)¶
Budzien, A. P. Thompson, and S. V. Zybin, Reactive molecular dynamics simulations of shock through a single crystal of pentaerythritol tetranitrate, The Journal of Physical Chemistry B, 113, pp. 13142–13151, 2009
ReaxFF_CHON_2010 (O, H, C, N)¶
Rahaman, A. C. Van Duin, W. A. Goddard III, and D. J. Doren, Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization, The Journal of Physical Chemistry B, 115, pp. 249–261, 2010
ReaxFF_CHON_2019 (O, H, C, N)¶
Kowalik, C. Ashraf, B. Damirchi, D. Akbarian, S. Rajabpour, and A. C. Van Duin, Atomistic scale analysis of the carbonization process for C/H/O/N-based polymers with the ReaxFF reactive force field, The Journal of Physical Chemistry B, 123, pp. 5357–5367, 2019
ReaxFF_CHONaCaMg_2022 (Ca, O, Na, H, Mg, C)¶
Dasgupta, C. Chen, and A. C. Van Duin, Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions, Physical Chemistry Chemical Physics, 24, pp. 3322–3337, 2022
ReaxFF_CHONi_2015 (O, Ni, H, C)¶
Tavazza, T. Senftle, C. Zou, C. Becker, and A. T. van Duin, Molecular Dynamics Investigation of the Effects of Tip–Substrate Interactions during Nanoindentation, The Journal of Physical Chemistry C, 119, pp. 13580–13589, 2015
ReaxFF_CHOSCuCl_2018 (S, O, H, Cu, Cl, C)¶
Yeon, H. L. Adams, C. E. Junkermeier, A. C. van Duin, W. T. Tysoe, and A. Martini, Development of a ReaxFF force field for Cu/S/C/H and reactive MD simulations of methyl thiolate decomposition on Cu (100), The Journal of Physical Chemistry B, 122, pp. 888–896, 2017
ReaxFF_CHOSFClN_2014 (S, O, N, H, F, Cl, C)¶
Wood, A. C. van Duin, and A. Strachan, Coupled thermal and electromagnetic induced decomposition in the molecular explosive αHMX; a reactive molecular dynamics study, The Journal of Physical Chemistry A, 118, pp. 885–895, 2014
ReaxFF_CHOSMoNiAuTi_2022 (Ni, Mo, S, O, Au, H, C, Ti)¶
Mao, Y. Zhang, M. Kowalik, N. Nayir, M. Chandross, and A. C. T. van Duin, Oxidation and hydrogenation of monolayer MoS2 with compositing agent under environmental exposure: The ReaxFF Mo/Ti/Au/O/S/H force field development and applications, Frontiers in Nanotechnology, 4, 2022 link
ReaxFF_CHOSMoNiLiBFPN_2021 (B, Ni, Mo, O, N, P, H, Li, F, C)¶
Liu, Q. Sun, P. Yu, Y. Wu, L. Xu, H. Yang, M. Xie, T. Cheng, and W. A. Goddard III, Effects of High and Low Salt Concentrations in Electrolytes at Lithium–Metal Anode Surfaces Using DFT-ReaxFF Hybrid Molecular Dynamics Method, The Journal of Physical Chemistry Letters, 12, pp. 2922–2929, 2021
ReaxFF_CHOS_2016 (O, H, C, S)¶
Müller and B. Hartke, ReaxFF reactive force field for disulfide mechanochemistry, fitted to multireference ab initio data, Journal of chemical theory and computation, 12, pp. 3913–3925, 2016
ReaxFF_CHOSiLiF_2017 (O, Si, H, Li, F, C)¶
Yun, S. J. Pai, B. C. Yeo, K. Lee, S. Kim, and S. S. Han, Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field, The journal of physical chemistry letters, 8, pp. 2812–2818, 2017
ReaxFF_CHOSiNa_2018 (O, Na, Si, H, C)¶
Hahn, J. Rimsza, L. Criscenti, W. Sun, L. Deng, J. Du, T. Liang, S. B. Sinnott, and A. C. Van Duin, Development of a ReaxFF reactive force field for NaSiO x/water systems and its application to sodium and proton self-diffusion, The Journal of Physical Chemistry C, 122, pp. 19613–19624, 2018
ReaxFF_CHOSi_2005 (O, H, C, Si)¶
Chenoweth, S. Cheung, A. C. Van Duin, W. A. Goddard, and E. M. Kober, Simulations on the thermal decomposition of a poly (dimethylsiloxane) polymer using the ReaxFF reactive force field, Journal Of The American Chemical Society, 127, pp. 7192–7202, 2005
ReaxFF_CHOV_2008 (O, H, C, V)¶
Chenoweth, A. C. Van Duin, P. Persson, M. Cheng, J. Oxgaard, and W. A. Goddard Iii, Development and application of a ReaxFF reactive force field for oxidative dehydrogenation on vanadium oxide catalysts, The Journal of Physical Chemistry C, 112, pp. 14645–14654, 2008
ReaxFF_CHO_2008 (O, H, C)¶
Chenoweth, A. C. van Duin, and W. A. Goddard, ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation, The Journal of Physical Chemistry A, 112, pp. 1040–1053, 2008
ReaxFF_CHO_2016 (O, H, C)¶
Ashraf and A. C. van Duin, Extension of the ReaxFF combustion force field toward syngas combustion and initial oxidation kinetics, The Journal of Physical Chemistry A, 121, pp. 1051–1068, 2017
ReaxFF_CHO_2017 (O, H, C)¶
Smith, K. Jolley, C. Latham, M. Heggie, A. van Duin, D. van Duin, and H. Wu, A ReaXFF carbon potential for radiation damage studies, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 393, pp. 49–53, 2017
ReaxFF_CHO_2022 (O, H, C)¶
Kański, S. Hrabar, A. C. van Duin, and Z. Postawa, Development of a Charge-Implicit ReaxFF for C/H/O Systems, The journal of physical chemistry letters, 13, pp. 628–633, 2022
ReaxFF_CHPt_2008 (H, C, Pt)¶
Sanz-Navarro, P. Åstrand, D. Chen, M. Rønning, A. C. Van Duin, T. Jacob, and W. A. Goddard, Molecular dynamics simulations of the interactions between platinum clusters and carbon platelets, The Journal of Physical Chemistry A, 112, pp. 1392–1402, 2008
ReaxFF_CHSAu_2011 (Au, H, C, S)¶
Järvi, A. C. Van Duin, K. Nordlund, and W. A. Goddard III, Development of interatomic reaxff potentials for Au–S–C–H systems, The Journal of Physical Chemistry A, 115, pp. 10315–10322, 2011
ReaxFF_CH_2017 (H, C)¶
Mao, Y. Ren, K. Luo, and A. C. van Duin, Dynamics and kinetics of reversible homo-molecular dimerization of polycyclic aromatic hydrocarbons, The Journal of chemical physics, 147, p. 244305, 2017
ReaxFF_CH_2018 (H, C)¶
Kański, D. Maciazek, Z. Postawa, C. M. Ashraf, A. C. Van Duin, and B. J. Garrison, Development of a charge-implicit ReaxFF potential for hydrocarbon systems, The Journal of Physical Chemistry Letters, 9, pp. 359–363, 2018
ReaxFF_C_2015 (C)¶
Srinivasan, A. C. van Duin, and P. Ganesh, Development of a ReaxFF potential for carbon condensed phases and its application to the thermal fragmentation of a large fullerene, The Journal of Physical Chemistry A, 119, pp. 571–580, 2015
ReaxFF_Co_2014 (Co)¶
Zhang, E. Iype, S. V. Nedea, A. P. Jansen, B. M. Szyja, E. J. Hensen, and R. A. van Santen, Site stability on cobalt nanoparticles: a molecular dynamics ReaxFF reactive force field study, The Journal of Physical Chemistry C, 118, pp. 6882–6886, 2014
ReaxFF_CuZr_2019 (Zr, Cu)¶
Huang, L. Ai, A. Van Duin, M. Chen, and Y. Lü, ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals, The Journal of Chemical Physics, 151, p. 094503, 2019
ReaxFF_GaN (Ga, N)¶
. Oliver Böhm, GaN parameter set Version 4.6, 2015
ReaxFF_HOAu_2010 (O, Au, H)¶
Keith, D. Fantauzzi, T. Jacob, and A. C. T. van Duin, Reactive forcefield for simulating gold surfaces and nanoparticles, Phys. Rev. B, 81, p. 235404, 2010 link
ReaxFF_HOCuCl_2010 (O, Cl, H, Cu)¶
Van Duin, V. S. Bryantsev, M. S. Diallo, W. A. Goddard, O. Rahaman, D. J. Doren, D. Raymand, and K. Hermansson, Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases, The Journal of Physical Chemistry A, 114, pp. 9507–9514, 2010
ReaxFF_HONB_2010 (O, H, B, N)¶
Weismiller, A. C. T. V. Duin, J. Lee, and R. A. Yetter, ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion, The Journal of Physical Chemistry A, 114, pp. 5485-5492, 2010
ReaxFF_HONiYZr_2019 (Ni, Zr, O, Y, H)¶
Liu, L. C. Saha, A. Iskandarov, T. Ishimoto, T. Yamamoto, Y. Umeno, S. Matsumura, and M. Koyama, Atomic structure observations and reaction dynamics simulations on triple phase boundaries in solid-oxide fuel cells, Communications Chemistry, 2, pp. 1–9, 2019
ReaxFF_HOSiAlLi_2012 (O, Si, H, Li, Al)¶
Narayanan, A. C. van Duin, B. B. Kappes, I. E. Reimanis, and C. V. Ciobanu, A reactive force field for lithium–aluminum silicates with applications to eucryptite phases, Modelling and Simulation in Materials Science and Engineering, 20, p. 015002, 2012
ReaxFF_HOSiAlLi_2016 (O, Si, H, Li, Al)¶
Ostadhossein, S. Kim, E. D. Cubuk, Y. Qi, and A. C. van Duin, Atomic insight into the lithium storage and diffusion mechanism of SiO2/Al2O3 electrodes of lithium ion batteries: ReaxFF reactive force field modeling, The Journal of Physical Chemistry A, 120, pp. 2114–2127, 2016
ReaxFF_HOSi_2019 (O, H, Si)¶
Nayir, A. C. Van Duin, and S. Erkoc, Development of the reaxff reactive force field for inherent point defects in the si/silica system, The Journal of Physical Chemistry A, 123, pp. 4303–4313, 2019
ReaxFF_HOZn_2010 (O, H, Zn)¶
Raymand, A. C. van Duin, D. Spångberg, W. A. G. III, and K. Hermansson, Water adsorption on stepped ZnO surfaces from MDsimulation, Surface Science, 604, pp. 741 - 752, 2010 link
ReaxFF_HO_2017 (O, H)¶
Zhang and A. C. van Duin, Second-generation ReaxFF water force field: improvements in the description of water density and OH-anion diffusion, The Journal of Physical Chemistry B, 121, pp. 6021–6032, 2017
ReaxFF_HPd_2014 (Pd, H)¶
Senftle, M. J. Janik, and A. C. van Duin, A ReaxFF investigation of hydride formation in palladium nanoclusters via Monte Carlo and molecular dynamics simulations, The Journal of Physical Chemistry C, 118, pp. 4967–4981, 2014
ReaxFF_HSMo_2017 (H, Mo, S)¶
Ostadhossein, A. Rahnamoun, Y. Wang, P. Zhao, S. Zhang, V. H. Crespi, and A. C. van Duin, ReaxFF reactive force-field study of molybdenum disulfide (MoS2), The journal of physical chemistry letters, 8, pp. 631–640, 2017
ReaxFF_LiS_2015 (Li, S)¶
Islam, A. Ostadhossein, O. Borodin, A. T. Yeates, W. W. Tipton, R. G. Hennig, N. Kumar, and A. C. van Duin, ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials, Physical Chemistry Chemical Physics, 17, pp. 3383–3393, 2015
ReaxFF_MgO_2023 (O, Mg)¶
Fiesinger, D. Gaissmaier, M. van den Borg, J. Beßner, A. C. T. van Duin, and T. Jacob, Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium-Ion Batteries**, ChemSusChem, 16, p. e202201821, 2023 link
ReaxFF_OPd_2013 (O, Pd)¶
Senftle, R. J. Meyer, M. J. Janik, and A. C. Van Duin, Development of a ReaxFF potential for Pd/O and application to palladium oxide formation, The Journal of chemical physics, 139, p. 044109, 2013
ReaxFF_OPt_2014 (O, Pt)¶
Fantauzzi, J. Bandlow, L. Sabo, J. E. Mueller, A. C. van Duin, and T. Jacob, Development of a ReaxFF potential for Pt–O systems describing the energetics and dynamics of Pt-oxide formation, Physical Chemistry Chemical Physics, 16, pp. 23118–23133, 2014
ReaxFF_RuH_2022 (Ru, H)¶
Onwudinanti, M. Pols, G. Brocks, V. Koelman, A. C. T. van Duin, T. Morgan, and S. Tao, A ReaxFF Molecular Dynamics Study of Hydrogen Diffusion in Ruthenium–The Role of Grain Boundaries, The Journal of Physical Chemistry C, 126, pp. 5950-5959, 2022 link
ReaxFF_SiCNH (H, N, Si, C)¶
. Oliver Böhm, SiCNH parameter set, 2015
ReaxFF_SiCu_2021 (Si, Cu)¶
Akbari Roshan, M. Khajeh Talkhoncheh, J. E. Mueller, W. A. Goddard III, and A. C. van Duin, Development of the ReaxFF Reactive Force Field for Cu/Si Systems with Application to Copper Cluster Formation during Cu Diffusion Inside Silicon, The Journal of Physical Chemistry C, 125, pp. 19455–19466, 2021
ReaxFF_SiLiC_2023 (Si, Li, C)¶
Olou’ou Guifo, J. E. Mueller, D. van Duin, M. K. Talkhoncheh, A. C. T. van Duin, D. Henriques, and T. Markus, Development and Validation of a ReaxFF Reactive Force Field for Modeling Silicon–Carbon Composite Anode Materials in Lithium-Ion Batteries, The Journal of Physical Chemistry C, 127, pp. 2818-2834, 2023 link
ReaxFF_SiLi_2015 (Si, Li)¶
Jung, M. Lee, B. C. Yeo, K. Lee, and S. S. Han, Atomistic observation of the lithiation and delithiation behaviors of silicon nanowires using reactive molecular dynamics simulations, The Journal of Physical Chemistry C, 119, pp. 3447–3455, 2015
Rohl_OZn_1996 (Zn, O)¶
Nyberg, M. A. Nygren, L. G. Pettersson, D. H. Gay, and A. L. Rohl, Hydrogen dissociation on reconstructed ZnO surfaces, The Journal of Physical Chemistry, 100, pp. 9054–9063, 1996
Schelling_OYZr_2001 (O, Y, Zr)¶
Schelling, S. R. Phillpot, and D. Wolf, Mechanism of the Cubic-to-Tetragonal Phase Transition in Zirconia and Yttria-Stabilized Zirconia by Molecular-Dynamics Simulation, Journal of the American Ceramic Society, 84, pp. 1609–1619, 2001 link
Scherer_BO_2019 (B, O)¶
Scherer, F. Schmid, M. Letz, and J. Horbach, Structure and dynamics of B2O3 melts and glasses: From ab initio to classical molecular dynamics simulations, Computational Materials Science, 159, pp. 73 - 85, 2019 link
StillingerWeber_AlGaN_2013 (Ga, Al, N)¶
Zhou, R. E. Jones, C. J. Kimmer, J. C. Duda, and P. E. Hopkins, Relationship of thermal boundary conductance to structure from an analytical model plus molecular dynamics simulations, Physical Review B, 87, p. 094303, 2013
StillingerWeber_AlGaN_2013b (Ga, Al, N)¶
Zhou, R. E. Jones, J. C. Duda, and P. E. Hopkins, Molecular dynamics studies of material property effects on thermal boundary conductance, Physical Chemistry Chemical Physics, 15, pp. 11078–11087, 2013
StillingerWeber_BN_2005 (B, N)¶
Moon and H. J. Hwang, A modified Stillinger–Weber empirical potential for boron nitride, Applied surface science, 239, pp. 376–380, 2005
StillingerWeber_BN_2007 (B, N)¶
Moon, M. S. Son, and H. J. Hwang, Theoretical study on structure of boron nitride fullerenes, Applied surface science, 253, pp. 7078–7081, 2007
StillingerWeber_CdTeZnSeHgS_2013 (Te, S, Zn, Se, Cd, Hg)¶
Zhou, D. Ward, J. Martin, F. van Swol, J. Cruz-Campa, and D. Zubia, Stillinger-Weber potential for the II-VI elements Zn-Cd-Hg-S-Se-Te, Physical Review B, 88, p. 085309, 2013
StillingerWeber_InGaN_2011 (In, Ga, N)¶
Zhang, A. Chatterjee, C. Grein, A. J. Ciani, and P. W. Chung, Atomic-scale modeling of Inx Ga1-x N quantum dot self-assembly, Journal of Vacuum Science & Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phenomena, 29, p. 03C133, 2011 link
StillingerWeber_InGaN_2015 (In, Ga, N)¶
Zhou and R. E. Jones, Towards Molecular Dynamics Simulations of InGaN Nanostructures., 2015 link
StillingerWeber_MoS_2013 (Mo, S)¶
Jiang, H. S. Park, and T. Rabczuk, Molecular dynamics simulations of single-layer molybdenum disulphide (MoS2): Stillinger-Weber parametrization, mechanical properties, and thermal conductivity, Journal of Applied Physics, 114, p. 064307, 2013
StillingerWeber_MoS_2017 (Mo, S)¶
Wen, S. N. Shirodkar, P. Plecháč, E. Kaxiras, R. S. Elliott, and E. B. Tadmor, A force-matching Stillinger-Weber potential for MoS2: Parameterization and Fisher information theory based sensitivity analysis, Journal of Applied Physics, 122, p. 244301, 2017
StillingerWeber_NiSi_2017 (Ni, Si)¶
Hashimoto, R. Yokogawa, S. Oba, S. Asada, T. Xu, M. Tomita, A. Ogura, T. Matsukawa, M. Masahara, and T. Watanabe, Enhanced nickelidation rate in silicon nanowires with interfacial lattice disorder, Journal of Applied Physics, 122, p. 144305, 2017
StillingerWeber_SiGe_1995 (Ge, Si)¶
Laradji, D. Landau, and B. Dünweg, Structural properties of Si 1-x Ge x alloys: A Monte Carlo simulation with the Stillinger-Weber potential, Physical Review B, 51, p. 4894, 1995
StillingerWeber_SiGe_2008 (Ge, Si)¶
Gabriel, Atomistic simulation of solid-phase epitaxial regrowth of amorphous Germanium, 2008
StillingerWeber_SiOCF_2005 (O, Si, F, C)¶
Smirnov, A. Stengach, K. Gaynullin, V. Pavlovsky, S. Rauf, P. Stout, and P. Ventzek, Molecular-dynamics model of energetic fluorocarbon-ion bombardment on SiO 2 I. Basic model and CF 2+-ion etch characterization, Journal of applied physics, 97, p. 093302, 2005
StillingerWeber_Si_1985 (Si)¶
Stillinger and T. A. Weber, Computer simulation of local order in condensed phases of silicon, Phys. Rev. B, 31, pp. 5262–5271, 1985
SuttonChen_Classical_1998 (Ni, Ir, Au, Rh, Ag, Pt, Cu, Pd)¶
Kimura, Y. Qi, T. Cagin, and W. Goddard, The quantum Sutton–Chen many-body potential for properties of fcc metals, Phys. Rev., to be submitted, 1998
SuttonChen_Fe_2000 (Fe)¶
Belonoshko, R. Ahuja, and B. Johansson, Quasi–Ab initio molecular dynamic study of Fe melting, Physical Review Letters, 84, p. 3638, 2000
SuttonChen_NiAl_2008 (Ni, Al)¶
Kazanc and C. Tatar, Investigation of the effect of pressure on some physical parameters and thermoelastic phase transformation of NiAl alloy, International Journal of Solids and Structures, 45, pp. 3282–3289, 2008
SuttonChen_NiCuAgAuPtRh_1999 (Ni, Au, Rh, Ag, Pt, Cu)¶
Cagin, G. Dereli, M. Uludoğan, and M. Tomak, Thermal and mechanical properties of some fcc transition metals, Physical Review B, 59, p. 3468, 1999
SuttonChen_Original_1991 (Ni, Au, Ir, Rh, Ag, Pt, Cu, Pd, Al, Pb)¶
Rafii-Tabar and A. Sulton, Long-range Finnis-Sinclair potentials for fcc metallic alloys, Philosophical Magazine Letters, 63, pp. 217–224, 1991
SuttonChen_Original_1998 (Ni, Ir, Au, Rh, Ag, Pt, Cu, Pd)¶
Kimura, Y. Qi, T. Cagin, and W. Goddard, The quantum Sutton–Chen many-body potential for properties of fcc metals, Phys. Rev., to be submitted, 1998
SuttonChen_Quantum_1998 (Ni, Ir, Au, Rh, Ag, Pt, Cu, Pd)¶
Kimura, Y. Qi, T. Cagin, and W. Goddard, The quantum Sutton–Chen many-body potential for properties of fcc metals, Phys. Rev., to be submitted, 1998
Tangney_AlO_2013 (O, Al)¶
Sarsam, M. W. Finnis, and P. Tangney, Atomistic force field for alumina fit to density functional theory, The Journal of Chemical Physics, 139, p. 204704, 2013
Tangney_OSi_2002 (O, Si)¶
Tangney and S. Scandolo, An ab initio parametrized interatomic force field for silica, The Journal of chemical physics, 117, pp. 8898–8904, 2002
Tangney_OTi_2010 (O, Ti)¶
Han, L. Bergqvist, P. H. Dederichs, H. Müller-Krumbhaar, J. K. Christie, S. Scandolo, and P. Tangney, Polarizable interatomic force field for TiO2 parametrized using density functional theory, Phys. Rev. B, 81, p. 134108, 2010 link
TersoffBrenner_CSiF_1999 (F, C, Si)¶
Abrams and D. B. Graves, Molecular dynamics simulations of Si etching by energetic CF 3+, Journal of applied physics, 86, pp. 5938–5948, 1999
TersoffBrenner_ClFSi_2003 (F, Cl, Si)¶
Humbird and D. B. Graves, Improved interatomic potentials for silicon–fluorine and silicon–chlorine, The Journal of Chemical Physics, 120, pp. 2405-2412, 2004 link
TersoffBrenner_SiF_1999 (F, Si)¶
Abrams and D. B. Graves, Molecular dynamics simulations of Si etching by energetic CF 3+, Journal of applied physics, 86, pp. 5938–5948, 1999
TersoffBrenner_SiF_1999_RepulsionCorrection (F, Si)¶
Abrams and D. B. Graves, Molecular dynamics simulations of Si etching by energetic CF 3+, Journal of applied physics, 86, pp. 5938–5948, 1999
Tersoff_AlGaAs_2000 (Ga, As, Al)¶
Nordlund, J. Nord, J. Frantz, and J. Keinonen, Strain-induced Kirkendall mixing at semiconductor interfaces, Computational materials science, 18, pp. 283–294, 2000
Tersoff_AlNO_2009 (O, Al, N)¶
Okeke and J. Lowther, Molecular dynamics of binary metal nitrides and ternary oxynitrides, Physica B: Condensed Matter, 404, pp. 3577–3581, 2009
Tersoff_AlNO_2009b (O, Al, N)¶
Okeke and J. Lowther, Molecular dynamics of binary metal nitrides and ternary oxynitrides, Physica B: Condensed Matter, 404, pp. 3577–3581, 2009
Tersoff_Au_2012 (Au)¶
Backman, N. Juslin, and K. Nordlund, Bond order potential for gold, The European Physical Journal B, 85, pp. 1–5, 2012
Tersoff_BNC_2000 (B, N, C)¶
Matsunaga, C. Fisher, and H. Matsubara, Tersoff potential parameters for simulating cubic boron carbonitrides, JAPANESE JOURNAL OF APPLIED PHYSICS PART 2 LETTERS, 39, pp. L48–L51, 2000
Tersoff_BNO_2009 (B, N, O)¶
Okeke and J. Lowther, Molecular dynamics of binary metal nitrides and ternary oxynitrides, Physica B: Condensed Matter, 404, pp. 3577–3581, 2009
Tersoff_BNO_2009b (B, N, O)¶
Okeke and J. Lowther, Molecular dynamics of binary metal nitrides and ternary oxynitrides, Physica B: Condensed Matter, 404, pp. 3577–3581, 2009
Tersoff_BN_2003 (B, N)¶
Moon, M. S. Son, and H. J. Hwang, Molecular-dynamics simulation of structural properties of cubic boron nitride, Physica B: Condensed Matter, 336, pp. 329–334, 2003
Tersoff_BeCH_2009 (Be, H, C)¶
Björkas, N. Juslin, H. Timko, K. Vörtler, K. Nordlund, K. Henriksson, and P. Erhart, Interatomic potentials for the Be-C-H system, Journal of Physics: Condensed Matter, 21, p. 445002, 2009
Tersoff_BeH_2009 (Be, H)¶
Björkas, N. Juslin, H. Timko, K. Vörtler, K. Nordlund, K. Henriksson, and P. Erhart, Interatomic potentials for the Be-C-H system, Journal of Physics: Condensed Matter, 21, p. 445002, 2009
Tersoff_BeW_2010 (W, Be)¶
Björkas, K. Henriksson, M. Probst, and K. Nordlund, A Be–W interatomic potential, Journal of Physics: Condensed Matter, 22, p. 352206, 2010
Tersoff_CH_2005 (H, C)¶
Juslin, P. Erhart, P. Traskelin, J. Nord, K. O. Henriksson, K. Nordlund, E. Salonen, and K. Albe, Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system, Journal of applied physics, 98, pp. 123520–123520, 2005
Tersoff_CH_2010 (H, C)¶
Lindsay and D. Broido, Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene, Physical Review B, 81, p. 205441, 2010
Juslin, P. Erhart, P. Traskelin, J. Nord, K. O. Henriksson, K. Nordlund, E. Salonen, and K. Albe, Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system, Journal of applied physics, 98, pp. 123520–123520, 2005
Tersoff_C_1989 (C)¶
Tersoff, Modeling solid-state chemistry: Interatomic potentials for multicomponent systems, Phys. Rev. B, 39, pp. 5566–5568, 1989
Tersoff_C_1994 (C)¶
Tersoff, Chemical order in amorphous silicon carbide, Physical Review B, 49, p. 16349, 1994
Tersoff_C_2005 (C)¶
Erhart and K. Albe, Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide, Physical Review B, 71, p. 035211, 2005
Tersoff_C_2010 (C)¶
Lindsay and D. Broido, Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene, Physical Review B, 81, p. 205441, 2010
Tersoff_C_2012 (C)¶
Bellido and J. M. Seminario, Molecular Dynamics Simulations of Ion-Bombarded Graphene, The Journal of Physical Chemistry C, 116, pp. 4044-4049, 2012
Tersoff_ErH_2011 (Er, H)¶
Peng, L. Yang, X. Long, H. Shen, Q. Sun, X. Zu, and F. Gao, Bond-Order Potential for Erbium-Hydride System, The Journal of Physical Chemistry C, 115, pp. 25097–25104, 2011
Tersoff_FeC_2009 (Fe, C)¶
Henriksson and K. Nordlund, Simulations of cementite: An analytical potential for the Fe-C system, Physical Review B, 79, p. 144107, 2009
Tersoff_FeCu_2012 (Fe, Cu)¶
Hou, R. S. Wang, J. T. Wang, X. B. Liu, G. Chen, and P. Huang, An analytic bond-order potential for the Fe–Cu system, Modelling and Simulation in Materials Science and Engineering, 20, p. 045016, 2012
Tersoff_FePt_2007 (Fe, Pt)¶
Müller, P. E. K., and Albe, Thermodynamics of L1_ 0 ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential, Physical Review B, 76, p. 155412, 2007
Tersoff_Fe_2007 (Fe)¶
Müller, P. Erhart, and K. Albe, Analytic bond-order potential for bcc and fcc iron—comparison with established embedded-atom method potentials, Journal of Physics: Condensed Matter, 19, p. 326220, 2007
Tersoff_GaAs_2002 (Ga, As)¶
Albe, K. Nordlund, J. Nord, and A. Kuronen, Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs, Physical Review B, 66, p. 035205, 2002
Tersoff_GaAs_2008 (Ga, As)¶
Hammerschmidt, P. Kratzer, and M. Scheffler, Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots, Physical Review B, 77, p. 235303, 2008
Tersoff_GaAs_2011 (Ga, As)¶
Fichthorn, Y. Tiwary, T. Hammerschmidt, P. Kratzer, and M. Scheffler, Analytic many-body potential for GaAs (001) homoepitaxy: Bulk and surface properties, Physical Review B, 83, p. 195328, 2011
Tersoff_GaNO_2009 (O, Ga, N)¶
Okeke and J. Lowther, Molecular dynamics of binary metal nitrides and ternary oxynitrides, Physica B: Condensed Matter, 404, pp. 3577–3581, 2009
Tersoff_GaNO_2009b (O, Ga, N)¶
Okeke and J. Lowther, Molecular dynamics of binary metal nitrides and ternary oxynitrides, Physica B: Condensed Matter, 404, pp. 3577–3581, 2009
Tersoff_GaN_2003 (Ga, N)¶
Nord, K. Albe, P. Erhart, and K. Nordlund, Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride, Journal of Physics: Condensed Matter, 15, p. 5649, 2003
Tersoff_InAs_2008 (In, As)¶
Hammerschmidt, P. Kratzer, and M. Scheffler, Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots, Physical Review B, 77, p. 235303, 2008
Tersoff_InGaAs_2000 (In, Ga, As)¶
Nordlund, J. Nord, J. Frantz, and J. Keinonen, Strain-induced Kirkendall mixing at semiconductor interfaces, Computational materials science, 18, pp. 283–294, 2000
Tersoff_InNO_2009 (In, N, O)¶
Okeke and J. Lowther, Molecular dynamics of binary metal nitrides and ternary oxynitrides, Physica B: Condensed Matter, 404, pp. 3577–3581, 2009
Tersoff_InNO_2009b (In, N, O)¶
Okeke and J. Lowther, Molecular dynamics of binary metal nitrides and ternary oxynitrides, Physica B: Condensed Matter, 404, pp. 3577–3581, 2009
Tersoff_O_2006 (O)¶
Erhart, N. Juslin, O. Goy, K. Nordlund, R. Müller, and K. Albe, Analytic bond-order potential for atomistic simulations of zinc oxide, Journal of Physics: Condensed Matter, 18, p. 6585, 2006
Tersoff_Powell_2007 (In, Ga, As, N, P, Sb, Al)¶
Powell, M. Migliorato, and A. Cullis, Optimized Tersoff potential parameters for tetrahedrally bonded III-V semiconductors, Physical Review B, 75, p. 115202, 2007
Tersoff_PtC_2002 (C, Pt)¶
Albe, K. Nordlund, and R. S. Averback, Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon, Physical Review B, 65, p. 195124, 2002
Tersoff_Pt_2002 (Pt)¶
Albe, K. Nordlund, and R. S. Averback, Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon, Physical Review B, 65, p. 195124, 2002
Tersoff_SiBN_2001 (B, N, Si)¶
Matsunaga and Y. Iwamoto, Molecular dynamics study of atomic structure and diffusion behavior in amorphous silicon nitride containing boron, Journal of the American Ceramic Society, 84, pp. 2213–2219, 2001
Tersoff_SiC_1989 (C, Si)¶
Tersoff, Modeling solid-state chemistry: Interatomic potentials for multicomponent systems, Phys. Rev. B, 39, pp. 5566–5568, 1989
Tersoff, Erratum: Modeling solid-state chemistry: Interatomic potentials for multicomponent systems, Physical Review B, 41, pp. 3248–3248, 1990
Tersoff_SiC_1994 (C, Si)¶
Tersoff, Chemical order in amorphous silicon carbide, Physical Review B, 49, p. 16349, 1994
Tersoff_SiC_1998 (Si, C)¶
Devanathan, T. Diaz de la Rubia, and W. Weber, Displacement threshold energies in β-SiC, Journal of nuclear materials, 253, pp. 47–52, 1998
Tersoff_SiC_2005 (C, Si)¶
Erhart and K. Albe, Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide, Physical Review B, 71, p. 035211, 2005
Tersoff_SiGeO_2013 (Ge, Si, O)¶
Chuang, Q. Li, D. Leonhardt, S. M. Han, and T. Sinno, Atomistic analysis of Ge on amorphous SiO2 using an empirical interatomic potential, Surface Science, 609, pp. 221–229, 2013
Tersoff_SiGeO_LT_2013 (Ge, Si, O)¶
Chuang, Q. Li, D. Leonhardt, S. M. Han, and T. Sinno, Atomistic analysis of Ge on amorphous SiO2 using an empirical interatomic potential, Surface Science, 609, pp. 221–229, 2013
Tersoff_SiGe_1989 (Ge, Si)¶
Tersoff, Modeling solid-state chemistry: Interatomic potentials for multicomponent systems, Phys. Rev. B, 39, pp. 5566–5568, 1989
Tersoff, Erratum: Modeling solid-state chemistry: Interatomic potentials for multicomponent systems, Physical Review B, 41, pp. 3248–3248, 1990
Tersoff_SiNH_1999 (H, Si, N)¶
de Brito Mota, J. Justo, and A. Fazzio, Hydrogen role on the properties of amorphous silicon nitride, Journal of applied physics, 86, pp. 1843–1847, 1999
Tersoff_SiO_2007 (O, Si)¶
Munetoh, T. Motooka, K. Moriguchi, and A. Shintani, Interatomic potential for Si–O systems using Tersoff parameterization, Computational materials science, 39, pp. 334–339, 2007
Tersoff_Si_1988 (Si)¶
Tersoff, Empirical interatomic potential for silicon with improved elastic properties, Physical Review B, 38, pp. 9902–9905, 1988
Tersoff, New empirical approach for the structure and energy of covalent systems, Physical Review B, 37, p. 6991, 1988
Tersoff_Si_1988b (Si)¶
Tersoff, Empirical interatomic potential for silicon with improved elastic properties, Physical Review B, 38, pp. 9902–9905, 1988
Tersoff_Si_2005 (Si)¶
Erhart and K. Albe, Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide, Physical Review B, 71, p. 035211, 2005
Tersoff_WCH_2005 (W, H, C)¶
Juslin, P. Erhart, P. Traskelin, J. Nord, K. O. Henriksson, K. Nordlund, E. Salonen, and K. Albe, Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system, Journal of applied physics, 98, pp. 123520–123520, 2005
Erhart and K. Albe, Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide, Physical Review B, 71, p. 035211, 2005
Tersoff_WCH_2005b (W, H, C)¶
Juslin, P. Erhart, P. Traskelin, J. Nord, K. O. Henriksson, K. Nordlund, E. Salonen, and K. Albe, Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system, Journal of applied physics, 98, pp. 123520–123520, 2005
Erhart and K. Albe, Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide, Physical Review B, 71, p. 035211, 2005
Tersoff_WH_2011 (W, H)¶
Li, X. Shu, Y. Liu, F. Gao, and G. Lu, Modified analytical interatomic potential for a W–H system with defects, Journal of Nuclear Materials, 408, pp. 12–17, 2011
Tersoff_ZnO_2006 (Zn, O)¶
Erhart, N. Juslin, O. Goy, K. Nordlund, R. Müller, and K. Albe, Analytic bond-order potential for atomistic simulations of zinc oxide, Journal of Physics: Condensed Matter, 18, p. 6585, 2006
Tersoff_Zn_2006 (Zn)¶
Erhart, N. Juslin, O. Goy, K. Nordlund, R. Müller, and K. Albe, Analytic bond-order potential for atomistic simulations of zinc oxide, Journal of Physics: Condensed Matter, 18, p. 6585, 2006
Trinastic_HfOSiTaTi_2013 (Ta, Hf, O, Si, Ti)¶
Trinastic, R. Hamdan, Y. Wu, L. Zhang, and H. Cheng, Unified interatomic potential and energy barrier distributions for amorphous oxides, The Journal of chemical physics, 139, p. 154506, 2013
VFF_Keating_CGeSi_1966 (Ge, C, Si)¶
Keating, Effect of Invariance Requirements on the Elastic Strain Energy of Crystals with Application to the Diamond Structure, Phys. Rev., 145, pp. 637–645, 1966 link
VFF_Martin_CGeSi_1970 (Ge, C, Si)¶
Martin, Elastic Properties of ZnS Structure Semiconductors, Phys. Rev. B, 1, pp. 4005–4011, 1970 link
VanBeest_SiOAlP_1990 (O, Al, Si, P)¶
Van Beest, G. Kramer, and R. Van Santen, Force fields for silicas and aluminophosphates based on ab initio calculations, Physical Review Letters, 64, p. 1955, 1990
Voth_HO_2006 (O, H)¶
Wu, H. L. Tepper, and G. A. Voth, Flexible simple point-charge water model with improved liquid-state properties, The Journal of Chemical Physics, 124, p. 024503, 2006
WalshRichardCatlow_InO_2009 (In, O)¶
Walsh, C. R. A. Catlow, A. A. Sokol, and S. M. Woodley, Physical properties, intrinsic defects, and phase stability of indium sesquioxide, Chemistry of Materials, 21, pp. 4962–4969, 2009
Wang_BCaNaOSi_2018 (B, Ca, O, Na, Si)¶
Wang, N. A. Krishnan, B. Wang, M. M. Smedskjaer, J. C. Mauro, and M. Bauchy, A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses, Journal of Non-Crystalline Solids, 498, pp. 294 - 304, 2018 link
Wang_HfOZr_2012 (O, Zr, Hf)¶
Wang, F. Zahid, J. Wang, and H. Guo, Structure and dielectric properties of amorphous high-κ oxides: HfO2, ZrO2, and their alloys, Phys. Rev. B, 85, p. 224110, 2012 link
Yasukawa_HOSi_1996 (O, H, Si)¶
Yasukawa, Using An Extended Tersoff Interatomic Potential to Analyze The Static-Fatigue Strength of SiO2 under Atmospheric Influence, JSME international journal. Ser. A, Mechanics and material engineering, 39, pp. 313-320, 1996 link
Yasukawa_OSi_2003 (O, Si)¶
Yasukawa, An Interatomic Potential for Strength Analysis under Atomospheric Influence, Ibaraki district conference, 2003, pp. 71-72, 2003 link
Pretrained moment tensor potential (MTP) parameter sets¶
Listed below are the defined pre-trained MTP parameter sets developed by Synopsys QuantumATK. These parameter sets require the QuantumATK-ML-Elite license.
QuantumATK_MTP_Ag_SiO2_2022 (O, Ag, Si)¶
Synopsys pretrained MTP parameters for c-Ag / SiO2 interfaces. Trained using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and 2000 MTP basis functions., Synopsys QuantumATK, T-2022.03
QuantumATK_MTP_CoSi_2022_12 (Co, Si)¶
Synopsys pretrained MTP parameters for cobalt silicide and Si / Co interfaces. Trained using DFT-LCAO PBE PseudoDojo-medium as reference calculator and 400 MTP basis functions., Synopsys QuantumATK, U-2022.12
QuantumATK_MTP_FeCo_Alloy_2022 (Co, Fe)¶
Synopsys pretrained MTP parameters for bulk FexCo(1-x) alloy configuration, where x=0.5-1. Trained using DFT-LCAO PBE and spin polarization with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis., Synopsys QuantumATK, U-2022.12
QuantumATK_MTP_FeCo_MgO_2022 (O, Co, Fe, Mg)¶
Synopsys pretrained MTP parameters for bulk Fe, FexCo(1-x) alloy, MgO and their interfaces, where x=0.5-1. Trained using DFT-LCAO PBE and spin polarization with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis., Synopsys QuantumATK, U-2022.12
QuantumATK_MTP_FeCo_Ta_2022 (Co, Fe, Ta)¶
Synopsys pretrained MTP parameters for bulk Fe, FexCo(1-x) alloy, Ta and their interfaces, where x=0.5-1. Trained using DFT-LCAO PBE and spin polarization with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis., Synopsys QuantumATK, U-2022.12
QuantumATK_MTP_FeCo_W_2022 (Co, Fe, W)¶
Synopsys pretrained MTP parameters for bulk Fe, FexCo(1-x) alloy, W and their interfaces, where x=0.5-1. Trained using DFT-LCAO PBE and spin polarization with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis., Synopsys QuantumATK, U-2022.12
QuantumATK_MTP_GST_2022_12 (Ge, Sb, Te)¶
Synopsys pretrained MTP parameters for bulk crystal and amorphous Ge2Sb2Te5 systems. Trained using DFT-LCAO PBE PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis., Synopsys QuantumATK, U-2022.12
QuantumATK_MTP_HfO2_2022 (O, Hf)¶
Synopsys pretrained MTP parameters for bulk crystal and amorphous HfO2. Trained to monoclinic, orthorhombic, cubic, and low- and high-temperature am. HfO2, using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis., Synopsys QuantumATK, T-2022.03
QuantumATK_MTP_HfO2_2022_12 (O, Hf)¶
Synopsys pretrained MTP parameters for bulk crystal and amorphous HfO2. Trained to monoclinic, orthorhombic, cubic, and low- and high-temperature am. HfO2, using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis. Retrained version with improved accuracy., Synopsys QuantumATK, U-2022.12
QuantumATK_MTP_HfO2_HfCl4_2022 (O, Cl, Hf)¶
Synopsys pretrained MTP parameters for HfCl4 deposition on HfO2 surfaces. Trained using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis., Synopsys QuantumATK, T-2022.03
QuantumATK_MTP_HfO2_Ru_2022 (O, Ru, Hf)¶
Synopsys pretrained MTP parameters for HfO2 / Ru interfaces. Trained using DFT-LCAO PBE PseudoDojo-medium as reference calculator and 5000 MTP basis functions., Synopsys QuantumATK, U-2022.12
QuantumATK_MTP_HfO2_Sc_2022 (O, Sc, Hf)¶
Synopsys pretrained MTP parameters for HfO2 / Sc interfaces. Trained using DFT-LCAO PBE PseudoDojo-medium as reference calculator and 5000 MTP basis functions., Synopsys QuantumATK, U-2022.12
QuantumATK_MTP_HfO2_SiO2_2022 (O, Si, Hf)¶
Synopsys pretrained MTP parameters for SiO2 / HfO2 interfaces. Trained using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis., Synopsys QuantumATK, T-2022.03
QuantumATK_MTP_HfO2_SiO2_2022_12 (O, Si, Hf)¶
Synopsys pretrained MTP parameters for SiO2 / HfO2 interfaces. Trained using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis. Retrained version with improved accuracy., Synopsys QuantumATK, U-2022.12
QuantumATK_MTP_HfO2_TiN_2022 (O, N, Hf, Ti)¶
Synopsys pretrained MTP parameters for HfO2 / TiN interfaces. Trained using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis., Synopsys QuantumATK, T-2022.03
QuantumATK_MTP_HfO2_TiN_2022_12 (O, N, Hf, Ti)¶
Synopsys pretrained MTP parameters for HfO2 / TiN interfaces. Trained using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis. Retrained version with improved accuracy., Synopsys QuantumATK, U-2022.12
QuantumATK_MTP_HfTiNAlO_2023_09 (Hf, O, N, Al, Ti)¶
Synopsys pretrained MTP parameters for bulk crystal and amorphous HfTiNAlO systems and interfaces. Trained using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and 800 MTP basis functions., Synopsys QuantumATK., V-2023.09
QuantumATK_MTP_InGaZnOH_2023_09 (In, Ga, O, Zn, H)¶
Synopsys pretrained MTP parameters for crystal amorphous InGaZnO (IGZO) with Hydrogen. Trained using DFT-LCAO PBE PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis., Synopsys QuantumATK, U-2023.09
QuantumATK_MTP_InGaZnO_2022_12 (In, Ga, Zn, O)¶
Synopsys pretrained MTP parameters for crystal amorphous InGaZnO (IGZO). Trained using DFT-LCAO PBE PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis., Synopsys QuantumATK, U-2022.12
QuantumATK_MTP_MgO_FeCo_W_Ta_2022_12 (Co, Fe, Ta, O, W, Mg)¶
Synopsys pretrained MTP parameters for MgO / FeCo / W or MgO / FeCo / Ta interfaces in an MRAM stack. Trained using DFT-LCAO PBE PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis., Synopsys QuantumATK, U-2022.12
QuantumATK_MTP_Ru_2022 (Ru)¶
Synopsys pretrained MTP parameters for bulk crystal and amorphous Ru. Trained using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis., Synopsys QuantumATK, U-2022.12
QuantumATK_MTP_Sc_2022 (Sc)¶
Synopsys pretrained MTP parameters for bulk crystal and amorphous Sc. Trained using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis., Synopsys QuantumATK, U-2022.12
QuantumATK_MTP_SiC_Defects_2023 (Si, C)¶
Synopsys pre-trained MTP parameters for 4H and 6H bulk hexagonal SiC. Included defects are Si/C vacancies, Si/C anti-sites (native substitutionals), and various Si/C interstitials. DFT-LCAO PBE PseudoDojo-medium as reference calculator and 3000 MTP basis., Synopsys QuantumATK, V-2023.09
QuantumATK_MTP_SiO2_2022 (O, Si)¶
Synopsys pretrained MTP parameters for bulk crystal and amorphous SiO2. Trained to quartz, cristobalite, and low- and high-temperature am. SiO2, using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis., Synopsys QuantumATK, T-2022.03
QuantumATK_MTP_SiO2_2022_12 (O, Si)¶
Synopsys pretrained MTP parameters for bulk crystal and amorphous SiO2. Trained to quartz, cristobalite, and low- and high-temperature am. SiO2, using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis. Retrained version with improved accuracy., Synopsys QuantumATK, U-2022.12
QuantumATK_MTP_Si_SiO2_2022 (O, Si)¶
Synopsys pretrained MTP parameters for Si / SiO2 interfaces. Trained using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis., Synopsys QuantumATK, T-2022.03
QuantumATK_MTP_Si_SiO2_2022_12 (O, Si)¶
Synopsys pretrained MTP parameters for Si / SiO2 interfaces. Trained using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis. Retrained version with improved accuracy., Synopsys QuantumATK, T-2022.03
QuantumATK_MTP_Si_SiO2_HfO2_TiN_2022_12 (Hf, O, N, Si, Ti)¶
Synopsys pretrained MTP parameters for Si / SiO2 / HfO2 / TiN interfaces in an HKMG stack. Trained using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis., Synopsys QuantumATK, U-2022.12
QuantumATK_MTP_Si_Ti_TiSi_2022 (Si, Ti)¶
Synopsys pretrained MTP parameters for Si / Ti / TiSi interfaces. Trained to TiSi, C49- and C54-TiSi2, low- and high-temperature am. TiSi, a well as interfaces with crystalline Si and Ti, using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and 300 MTP basis functions., Synopsys QuantumATK, T-2022.03
QuantumATK_MTP_Si_Ti_TiSi_2023_09 (Si, Ti)¶
Synopsys pretrained MTP parameters for Si / Ti / TiSi interfaces. Trained to TiSi, C49- and C54-TiSi2, low- and high-temperature am. TiSi, a well as interfaces with crystalline Si and Ti, using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and 300 MTP basis functions., Synopsys QuantumATK, V-2023.09
QuantumATK_MTP_TiNAlO_2022 (O, N, Ti, Al)¶
Synopsys pretrained MTP parameters for bulk crystal and amorphous TiNAlO systems and interfaces. Trained using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and 734 MTP basis functions., Synopsys QuantumATK, T-2022.03
QuantumATK_MTP_TiNAlO_2022_12 (O, N, Ti, Al)¶
Synopsys pretrained MTP parameters for bulk crystal and amorphous TiNAlO systems and interfaces. Trained using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and 734 MTP basis functions., Synopsys QuantumATK. Retrained version with improved accuracy., U-2022.12
QuantumATK_MTP_TiNAlO_2023_09 (O, N, Ti, Al)¶
Synopsys pretrained MTP parameters for bulk crystal and amorphous TiNAlO systems and interfaces. Trained using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and 800 MTP basis functions., Synopsys QuantumATK. Retrained version with improved accuracy., V-2023.09
QuantumATK_MTP_TiN_2022 (N, Ti)¶
Synopsys pretrained MTP parameters for bulk crystal and amorphous TiN. Trained using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and PredefinedSmall MTP basis., Synopsys QuantumATK, T-2022.03
QuantumATK_MTP_TiN_2022_12 (N, Ti)¶
Synopsys pretrained MTP parameters for bulk crystal and amorphous TiN. Trained using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and 734 MTP basis functions. Retrained version with improved accuracy., Synopsys QuantumATK, U-2022.12
QuantumATK_MTP_TiSi_2022 (Si, Ti)¶
Synopsys pretrained MTP parameters for bulk crystal and amorphous TiSi. Trained to TiSi, C49- and C54-TiSi2, low- and high-temperature am. TiSi, using DFT-LCAO PBE with PseudoDojo-medium as reference calculator and 300 MTP basis functions., Synopsys QuantumATK, T-2022.03
ASAP potential parameter sets¶
The ASAP package, which provides the Brenner and the effective-medium-theory (EMT) calculators, has been developed by the Department of Physics at Technical University of Danmark (DTU). For details about ASAP, see also https://wiki.fysik.dtu.dk/asap.
BrennerCalculator (H, C, Si, Ge)¶
Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni, and S. B. Sinnott, A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons, J, Phys.: Condens. Matter, pp. 783-802, 2002