mat-amorphization

Generate amorphous structures by applying a melt-quench molecular dynamics workflow that heats crystalline inputs above a melting threshold, rapidly cools them to a target temperature, and equilibrates the final disordered configuration.

Verify amorphous character by performing radial distribution function (RDF) and coordination-number analysis on the final structure to confirm the loss of long-range order and validate the disordered atomic configuration.

Yes, preparing a sufficiently large conventional supercell is required to reduce spurious periodicity and support the behavior of a bulk amorphous phase containing over one hundred atoms.

Yes, the melt-quench amorphization workflow supports atomistic materials research by utilizing numpy, matplotlib, ase, and pymatgen dependencies to process crystalline structures and generate disordered configurations.

Spurious periodicity occurs when the initial crystalline supercell is too small, which is why building a sufficiently large conventional supercell is necessary to achieve realistic amorphous behavior.

Use a melt-quench workflow when you need to produce realistic disordered atomic configurations from crystalline starting points for downstream property calculations, benchmarking, or model validation in atomistic materials research.