EmpiricalAmorphizationMethod

class EmpiricalAmorphizationMethod(amorphous_quality=None, max_retries=None, melt_quality=None, max_melt_retries=None, melt_temperature=None, melt_time=None, quench_temperature=None, quench_rate=None, defect_optimization_retries=None, time_step=None, cut_off=None, random_seed=None)

Base class for melt/quench amorphization methods

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_time (PhysicalQuantity of type time) – The length of the melt MD simulation.
  Default: 40*picosecond

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

• quench_rate (PhysicalQuantity of type temperature per time) – The rate of temperature change during the quenching. This rate will be used to calculate the length of the quenching MD simulation.
  Default: 400*Kelvin/picosecond

• defect_optimization_retries (int) – Number of optimization tries requested after melt to decrease the number of defects in the amorphous sample.
  Default: 20

• time_step (PhysicalQuantity of time time) – Time step per iteration
  Default: 1*femtosecond

• cut_off (PhysicalQuantity of type length.) – Cut off radius to consider when building the empirical potentials.
  Default: Second nearest neighbor in associated bulk configuration.

• random_seed (int) – Random seed
  Default: 1234

amorphousQuality()

Returns:

requested amorphous quality

Return type:

float

cutOff()

Returns:

Che cut off value defining the local environment

Return type:

PhysicalQuantity of type length

defectOptimizationRetries()

Returns:

Number of tries requested to decrease defects.

Return type:

int

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 calculated number of melt steps.

Return type:

int

meltTemperature()

Returns:

requested melt temperature

Return type:

PhysicalQuantity of type temperature

meltTime()

Returns:

requested melt time

Return type:

PhysicalQuantity of type time

quenchRate()

Returns:

requested quench rate

Return type:

PhysicalQuantity of type temperature per time

quenchTemperature()

Returns:

requested quench temperature

Return type:

PhysicalQuantity of type temperature

randomSeed()

Returns:

random seed

Return type:

int

timeStep()

Returns:

returns time step

Return type:

int

uniqueString()

Return a unique string representing the state of the object.