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

doi:10.1146/annurev-matsci-071312-121610

Annual Review of Materials Research

Volume 43, 2013

Review Article

Reactive Potentials for Advanced Atomistic Simulations

Tao Liang¹, Yun Kyung Shin², Yu-Ting Cheng¹, Dundar E. Yilmaz³, Karthik Guda Vishnu², Osvalds Verners², Chenyu Zou², Simon R. Phillpot¹, Susan B. Sinnott¹, and Adri C.T. van Duin²
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Affiliations: ¹Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611; email: [email protected] ²Department of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, Pennsylvania 16802 ³Department of Electrical-Electronics Engineering, Zirve University, Gaziantep, Turkey 27260
Vol. 43:109-129 (Volume publication date July 2013) https://doi.org/10.1146/annurev-matsci-071312-121610
First published as a Review in Advance on March 20, 2013
© Annual Reviews

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.

Keyword(s): charge-optimized many-body potential, COMB, reactive empirical potential, reactive force fields, ReaxFF, variable-charge potential

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2013-07-01

2024-04-24