TersoffBrennerTriplePotential¶
- class TersoffBrennerTriplePotential(particleType1, particleType2, particleType3, alpha, beta, g_c, g_d, g_h)¶
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.
particleType3 (ParticleType or ParticleIdentifier) – Identifier of the second particle type.
alpha (PhysicalQuantity of type length**-beta) – Potential parameter.
beta (int) – Potential parameter.
g_c (float) – Potential parameter.
g_d (float) – Potential parameter.
g_h (float) – Potential parameter.
- 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 triple potentials between silicon and fluorine.
potentialSet = TremoloXPotentialSet(name = 'TersoffBrenner_CSiF_1999')
_potential = TersoffBrennerTriplePotential(
particleType1 = ParticleIdentifier('Si', []),
particleType2 = ParticleIdentifier('Si', []),
particleType3 = ParticleIdentifier('Si', []),
beta = 3,
alpha = 5.197495*1/Angstrom**3,
g_c = 0.0,
g_d = 0.16,
g_h = -0.59826,
)
potentialSet.addPotential(_potential)
_potential = TersoffBrennerTriplePotential(
particleType1 = ParticleIdentifier('Si', []),
particleType2 = ParticleIdentifier('Si', []),
particleType3 = ParticleIdentifier('F', []),
beta = 3,
alpha = 4.0*1/Angstrom**3,
g_c = 0.0216,
g_d = 0.27,
g_h = -0.47,
)
potentialSet.addPotential(_potential)
_potential = TersoffBrennerTriplePotential(
particleType1 = ParticleIdentifier('Si', []),
particleType2 = ParticleIdentifier('F', []),
particleType3 = ParticleIdentifier('Si', []),
beta = 3,
alpha = 4.0*1/Angstrom**3,
g_c = 0.0216,
g_d = 0.27,
g_h = -0.47,
)
potentialSet.addPotential(_potential)
_potential = TersoffBrennerTriplePotential(
particleType1 = ParticleIdentifier('Si', []),
particleType2 = ParticleIdentifier('F', []),
particleType3 = ParticleIdentifier('F', []),
beta = 3,
alpha = 4.0*1/Angstrom**3,
g_c = 0.0216,
g_d = 0.27,
g_h = -0.47,
)
potentialSet.addPotential(_potential)
_potential = TersoffBrennerTriplePotential(
particleType1 = ParticleIdentifier('F', []),
particleType2 = ParticleIdentifier('F', []),
particleType3 = ParticleIdentifier('F', []),
beta = 1,
alpha = 3.0*1/Angstrom,
g_c = 14.0,
g_d = 0.0,
g_h = 0.0,
)
potentialSet.addPotential(_potential)
_potential = TersoffBrennerTriplePotential(
particleType1 = ParticleIdentifier('F', []),
particleType2 = ParticleIdentifier('F', []),
particleType3 = ParticleIdentifier('Si', []),
beta = 1,
alpha = 3.0*1/Angstrom,
g_c = 14.0,
g_d = 0.0,
g_h = 0.0,
)
potentialSet.addPotential(_potential)
_potential = TersoffBrennerTriplePotential(
particleType1 = ParticleIdentifier('F', []),
particleType2 = ParticleIdentifier('Si', []),
particleType3 = ParticleIdentifier('F', []),
beta = 1,
alpha = 3.0*1/Angstrom,
g_c = 14.0,
g_d = 0.0,
g_h = 0.0,
)
potentialSet.addPotential(_potential)
_potential = TersoffBrennerTriplePotential(
particleType1 = ParticleIdentifier('F', []),
particleType2 = ParticleIdentifier('Si', []),
particleType3 = ParticleIdentifier('Si', []),
beta = 1,
alpha = 3.0*1/Angstrom,
g_c = 14.0,
g_d = 0.0,
g_h = 0.0,
)
potentialSet.addPotential(_potential)
See also Notes on Tersoff-Brenner Potential.