TersoffBrennerPairPotential¶
- class TersoffBrennerPairPotential(particleType1, particleType2, A, B, l, mu, 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.
B (PhysicalQuantity of type energy) – Potential parameter.
l (PhysicalQuantity of type length**-1) – Potential parameter (lambda).
mu (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 between silicon and fluorine.
potentialSet = TremoloXPotentialSet(name = 'TersoffBrenner_CSiF_1999')
_potential = TersoffBrennerPairPotential(
particleType1 = ParticleIdentifier('Si', []),
particleType2 = ParticleIdentifier('Si', []),
A = 1830.8*eV,
B = 471.18*eV,
l = 2.4799*1/Angstrom,
mu = 1.7322*1/Angstrom,
Re = 2.35*Angstrom,
R1 = 2.7*Angstrom,
R2 = 3.0*Angstrom,
)
potentialSet.addPotential(_potential)
_potential = TersoffBrennerPairPotential(
particleType1 = ParticleIdentifier('F', []),
particleType2 = ParticleIdentifier('F', []),
A = 16451.97*eV,
B = 146.8149*eV,
l = 6.8149*1/Angstrom,
mu = 2.8568*1/Angstrom,
Re = 1.4119*Angstrom,
R1 = 1.7*Angstrom,
R2 = 2.0*Angstrom,
)
potentialSet.addPotential(_potential)
_potential = TersoffBrennerPairPotential(
particleType1 = ParticleIdentifier('Si', []),
particleType2 = ParticleIdentifier('F', []),
A = 37412.28*eV,
B = 925.846*eV,
l = 5.4875*1/Angstrom,
mu = 2.7437*1/Angstrom,
Re = 1.6008*Angstrom,
R1 = 1.83922*Angstrom,
R2 = 2.13922*Angstrom,
)
potentialSet.addPotential(_potential)
See also Notes on Tersoff-Brenner Potential.