Reactive Potentials for Advanced Atomistic Simulations

被引：177

作者：

Liang, Tao ^{[1
]}

Shin, Yun Kyung ^{[2
]}

Cheng, Yu-Ting ^{[1
]}

Yilmaz, Dundar E. ^{[3
]}

Vishnu, Karthik Guda ^{[2
]}

Verners, Osvalds ^{[2
]}

Zou, Chenyu ^{[2
]}

Phillpot, Simon R. ^{[1
]}

Sinnott, Susan B. ^{[1
]}

van Duin, Adri C. T. ^{[2
]}

机构：

[1] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA

[2] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA

[3] Zirve Univ, Dept Elect Elect Engn, TR-27260 Gaziantep, Turkey

来源：

ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 43 | 2013年 / 43卷

基金：

美国国家科学基金会;

关键词：

reactive empirical potential; reactive force fields; variable-charge potential; charge-optimized many-body potential; COMB; ReaxFF; EMBEDDED-ATOM-METHOD; ELECTRONEGATIVITY EQUALIZATION METHOD; MOLECULAR-DYNAMICS SIMULATIONS; CHEMICAL-VAPOR-DEPOSITION; BOND-ORDER POTENTIALS; FORCE-FIELD; INTERATOMIC POTENTIALS; THERMAL-DECOMPOSITION; CARBON NANOTUBES; TERSOFF-BRENNER;

D O I：

10.1146/annurev-matsci-071312-121610

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：109 / 129

页数：21

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