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.