A force field for molecular dynamics simulations of iron oxide system

Zuoheng Zhang,Siyuan He,Yu Mao,Leilei Zhou,Baocai Ma,Yan Li,Bo Chen,Xiao Huang,Ning Gu

Materials Science and Engineering: B（2022）

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摘要

•A force field was fitted for molecular dynamics simulations of iron oxide system.•The force field was validated according to lattice constant and elastic property.•The aggregation and ordered rearrangement of Fe2+ / O2– ions were simulated.•The phase transition of Fe3+ / O2– aggregates were reproduced at high temperature.

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关键词

Iron oxide crystal,Fitting force field,Molecular dynamics simulation,Aggregation of ions

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