Reactive Potentials for Advanced Atomistic Simulations

T Liang and YK Shin and YT Cheng and DE Yilmaz and KG Vishnu and O Verners and CY Zou and SR Phillpot and SB Sinnott and ACT van Duin, ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 43, 43, 109-129 (2013).

DOI: 10.1146/annurev-matsci-071312-121610

This article reviews recent advances in the development of reactive empirical force fields or potentials. In particular, we compare two widely used reactive potentials with variable-charge schemes that are desirable for multicomponent or multifunctional systems: the ReaxFF (reactive force field) and charge-optimized many-body (COMB) potentials. Several applications of these approaches in atomistic simulations that involve metal-based heterogeneous systems are also discussed.

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