Considerations for choosing and using force fields and interatomic potentials in materials science and engineering

被引：202

作者：

Becker, Chandler A. ^{[1
]}

Tavazza, Francesca ^{[1
]}

Trautt, Zachary T. ^{[1
,2
]}

de Macedo, Robert A. Buarque ^{[3
]}

机构：

[1] NIST, Mat Sci & Engn Div, Gaithersburg, MD 20899 USA

[2] NIST, Mat Measurement Sci Div, Gaithersburg, MD 20899 USA

[3] Carnegie Mellon Univ, Dept Mat Sci & Engn, Pittsburgh, PA 15213 USA

来源：

CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE | 2013年 / 17卷 / 06期

基金：

美国国家科学基金会;

关键词：

Force fields; Interatomic potentials; Molecular simulation; Atomistic simulation; MANY-BODY POTENTIALS; EMBEDDED-ATOM METHOD; SIMULATION; SYSTEMS; IMPURITIES; SURFACES; METALS; WATER; ORDER; ZNO;

D O I：

10.1016/j.cossms.2013.10.001

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Atomistic simulations are increasingly important in scientific and engineering applications. However, the chosen force field affects the simulation results, sometimes significantly. In this paper, we give some examples of this dependence and outline a set of considerations in the use of force fields, also known as interatomic potentials. It is hoped that this will help users and the wider simulation community better judge the force fields themselves and results derived from their use. Published by Elsevier Ltd.

引用

页码：277 / 283

页数：7

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