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

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')