amorphize¶

amorphize(configuration, method, filename, object_id, amorphous_density=None, optimize_geometry_parameters=None)¶

Amorphizes the configuration using a particular method and saving the temporal results (for restarting or visualization) in filename

Parameters:	configuration (`BulkConfiguration`) – The configuration to amorphize, with an attached calculator method (`TimeStampedForceBiasMonteCarloMeltQuench` \| `MolecularDynamicsMeltQuench`) – Amorphization method. filename (str) – File name to save restart information object_id (str) – Identification (label) for objects saved in the filename amorphous_density (PhysicalQuantity of type mass per volume) – The target density of the amorphous structure. If not value is given, then the density will be the same as the configuration. Default: None optimize_geometry_parameters (`OptimizeGeometryParameters`) – Options to be used during final optimization step Default: `OptimizeGeometryParameters` defaults
Returns:	An amorphized configuration
Return type:	`BulkConfiguration`

Notes¶

An example of using this class to create an amorphous structure (used later for diffusivity calculation) is available at Diffusivity calculation in amorphous materials.

This function requires the specification of a particular method to produce the amorphous material:

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