Reactive potentials for advanced atomistic simulations

Tao Liang, Yun Kyung Shin, Yu Ting Cheng, Dundar E. Yilmaz, Karthik Guda Vishnu, Osvalds Verners, Chenyu Zou, Simon R. Phillpot, Susan B. Sinnott, Adri C.T. Van Duin

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Abstract

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. ©

Original languageEnglish (US)
Pages (from-to)109-129
Number of pages21
JournalAnnual Review of Materials Research
Volume43
DOIs
StatePublished - Jul 1 2013

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All Science Journal Classification (ASJC) codes

  • Materials Science(all)

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