TimeStampedForceBiasMonteCarloMeltQuench

class TimeStampedForceBiasMonteCarloMeltQuench(amorphous_quality=None, max_retries=None, melt_quality=None, max_melt_retries=None, melt_temperature=None, melt_steps=None, quench_temperature=None, quench_rate=None, random_seed=None)

Parameters:

• amorphous_quality (float) – Expected quality for the amorphous material, 0 to 1. 1 being free of defects.
  Default: 0.75

• max_retries (int) – Maximum number of tries to satisfy amorphous quality
  Default: 2

• melt_quality (float) – Requested percentage of melted material
  Default: 0.35

• max_melt_retries (float) – Maximum number of tries to melt the material with the requested quality
  Default: same as max_retries

• melt_temperature (PhysicalQuantity of type temperature) – Suggested melt temperature
  Default: 5000*Kelvin

• melt_steps (int) – Number of Monte Carlo steps during melting
  Default: 2000

• quench_temperature (PhysicalQuantity of type temperature) – The target temperature during the quenching MD simulation.
  Default: 300*Kelvin

• quench_rate (PhysicalQuantity of type temperature) – The rate of temperature change per step during the quenching. This rate will be used to calculate the length of the quenching MC simulation.
  Default: 0.3 Kelvin

• random_seed (int) – Random seed
  Default: 1234

amorphousQuality()

Returns:

requested amorphous quality

Return type:

float

maxMeltRetries()

Returns:

requested maximum number of melt tries

Return type:

int

maxRetries()

Returns:

requested number of maximum tries

Return type:

int

meltQuality()

Returns:

requested melt quality

Return type:

float

meltSteps()

Returns:

The melt Monte Carlo steps

Return type:

int

meltTemperature()

Returns:

requested melt temperature

Return type:

PhysicalQuantity of type temperature

quenchRate()

Returns:

requested quench rate

Return type:

PhysicalQuantity of type temperature

quenchTemperature()

Returns:

requested quench temperature

Return type:

PhysicalQuantity of type temperature

randomSeed()

Returns:

random seed

Return type:

int

uniqueString()

Return a unique string representing the state of the object.

Example

This class is to be used as a method of amorphize:

method = TimeStampedForceBiasMonteCarlo(amorphous_quality=0.75)
amorphous = amorphize(reference, method, 'amorphous-Si.hdf5', 'amorphous')