TersoffBrennerBOPairPotential¶

class TersoffBrennerBOPairPotential(particleType1, particleType2, delta, eta)¶

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.
delta (float) – Potential parameter.
eta (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 pair and bond-order 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)
_potential = TersoffBrennerBOPairPotential(
    particleType1 = ParticleIdentifier('Si', []),
    particleType2 = ParticleIdentifier('Si', []),
    delta = 0.63505,
    eta = 0.78734,
)
potentialSet.addPotential(_potential)
_potential = TersoffBrennerBOPairPotential(
    particleType1 = ParticleIdentifier('Si', []),
    particleType2 = ParticleIdentifier('F', []),
    delta = 0.80469,
    eta = 1.0,
)
potentialSet.addPotential(_potential)
_potential = TersoffBrennerBOPairPotential(
    particleType1 = ParticleIdentifier('F', []),
    particleType2 = ParticleIdentifier('Si', []),
    delta = 0.5,
    eta = 1.0,
)
potentialSet.addPotential(_potential)
_potential = TersoffBrennerBOPairPotential(
    particleType1 = ParticleIdentifier('F', []),
    particleType2 = ParticleIdentifier('F', []),
    delta = 0.5,
    eta = 1.0,
)
potentialSet.addPotential(_potential)