The Kob-Andersen model crystal structure: Genetic algorithms vs spontaneous crystallization

YD Fomin and NM Chtchelkatchev, JOURNAL OF CHEMICAL PHYSICS, 161, 204504 (2024).

DOI: 10.1063/5.0237306

The crystal structure of the Kob-Andersen mixture has been probed by genetic algorithm calculations. The stable structures of the system with different molar fractions of the components have been identified, and their stability at finite temperatures has been verified. It has been found that the structures of composition AB(n), where n = 2, 3, or 4, can be formed in the system. Metastable structures with compositions AB(0.4) and AB(0.58) have also been identified. Molecular dynamics simulations of spontaneous crystallization from liquid have been performed.

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