TersoffBrennerPairPotential2¶
- class TersoffBrennerPairPotential2(particleType1, particleType2, A, l, Q, B1, B2, B3, mu1, mu2, mu3, Re, R1, R2, fType=None)¶
Constructor of the potential.
- Parameters:
particleType1 (ParticleType or ParticleIdentifier) – Identifier of the first particle type.
particleType2 (ParticleType or ParticleIdentifier) – Identifier of the second particle type.
A (PhysicalQuantity of type energy) – Potential parameter.
l (PhysicalQuantity of type length**-1) – Potential parameter (lambda).
Q (PhysicalQuantity of type length) – Potential parameter.
B1 (PhysicalQuantity of type energy) – Potential parameter.
B2 (PhysicalQuantity of type energy) – Potential parameter.
B3 (PhysicalQuantity of type energy) – Potential parameter.
mu1 (PhysicalQuantity of type length**-1) – Potential parameter.
mu2 (PhysicalQuantity of type length**-1) – Potential parameter.
mu3 (PhysicalQuantity of type length**-1) – Potential parameter.
Re (PhysicalQuantity of type length) – Potential parameter.
R1 (PhysicalQuantity of type length) – Potential parameter.
R2 (PhysicalQuantity of type length) – Potential parameter.
fType –
The smoothing function that will be used. Must be one of the following variables:
TwoBodyPotential.Brenner TwoBodyPotential.MurtyAtwater TwoBodyPotential.HumbridGraves
- classmethod getAllParameterNames()¶
Return the names of all used parameters as a list.
- getAllParameters()¶
Return all parameters of this potential and their current values as a <parameterName / parameterValue> dictionary.
- static getDefaults()¶
Get the default parameters of this potential and return them in form of a dictionary of <parameter name, default value> key-value pairs.
- getParameter(parameterName)¶
Get the current value of the parameter parameterName.
- setParameter(parameterName, value)¶
Set the parameter parameterName to the given value.
- Parameters:
parameterName (str) – The name of the parameter that will be modified.
value – The new value that will be assigned to the parameter parameterName.
Usage Examples¶
Define Tersoff-Brenner pair potentials for carbon.
potentialSet = TremoloXPotentialSet(name = 'Brenner_CH_2002')
potentialSet.addParticleType(ParticleType(
symbol = 'C',
mass = 12.0107*atomic_mass_unit,
charge = None,
sigma = None,
sigma14 = None,
epsilon = None,
epsilon14 = None,
atomicNumber = 6,
tags = [],
))
_potential = TersoffBrennerPairPotential2(
particleType1 = ParticleIdentifier('C', []),
particleType2 = ParticleIdentifier('C', []),
A = 10953.5441622*eV,
Q = 0.313460296083*Angstrom,
l = 4.74653906066*1/Angstrom,
B1 = 12388.791978*eV,
B2 = 17.567406465*eV,
B3 = 30.7149320807*eV,
mu1 = 4.7204523127*1/Angstrom,
mu2 = 1.4332132499*1/Angstrom,
mu3 = 1.3826912506*1/Angstrom,
Re = 0.0*Angstrom,
R1 = 1.7*Angstrom,
R2 = 2.0*Angstrom,
)
Notes¶
Todo
We should add the actual formula once the TremoloX Manual is updated.
The pair potential that is used in the second generation REBO [1] and the AIREBO [2] potential. When added to a potential set, this class activates the repulsive and attractive terms between two types of particles. Interactions are added in a symmetric fashion, which means that adding a TersoffBrennerPairPotential2 object with particle types A and B to a potential set will activate interactions between particles of type A and B but also between B and A.