MolecularDynamicsMeltQuench¶
- class MolecularDynamicsMeltQuench(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, time_step=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: 30
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
time_step (PhysicalQuantity of time time) – Time step per iteration Default: 1*femtosecond
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 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.
Example¶
This class is to be used as a method of amorphize:
method = MolecularDynamicsMeltQuench(amorphous_quality=0.75)
amorphous = amorphize(reference, method, 'amorphous-Si.hdf5', 'amorphous')