Models of configurationally-complex alloys made simple

Published: 30 January 2023| Version 1 | DOI: 10.17632/m2sb3wzcvc.1


We present a Python package for the efficient generation of special quasi-random structures (SQS) for atomic-scale calculations of disordered systems. Both, a Monte-Carlo approach or a systematic enumeration of structures can be used to carry out optimizations to ensure the best optimal configuration is found for given cell size and composition. We present a measure of randomness based on Warren-Cowley short-range order parameters allowing for fast analysis of atomic structures. Hence, optimal structures are found in a reasonable time for several dozens or even hundreds of atoms. Both SQS optimizations and analysis of structures can be carried out via a command-line interface or a Python API. Additional features, such as optimization towards partial ordering or independent sublattices allow the generation of atomistic models of modern complex materials. Moreover, hybrid parallelization, as well as distribution of vacancies, are supported. The output data format is compatible with ase, pymatgen and pyiron packages to be easily embeddable in complex simulation workflows.



Condensed Matter Physics, Computational Physics