Diagnostic Structures for Interatomic Potentials

被引：2

作者：

Duff, Andrew I. ^{[1
]}

Sluiter, Marcel H. F. ^{[1
]}

机构：

[1] Delft Univ Technol, Dept Mat Sci & Engn, NL-2628 CD Delft, Netherlands

来源：

MATERIALS TRANSACTIONS | 2010年 / 51卷 / 04期

关键词：

interatomic potentials; embedded-atom method; atomic forces; ab-initio calculations; TOTAL-ENERGY CALCULATIONS; EMBEDDED-ATOM METHOD; WAVE BASIS-SET; AB-INITIO; ELECTRON-GAS; FE; IMPURITIES; DEFECTS; METALS; SYSTEM;

D O I：

10.2320/matertrans.M2009418

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We design special structures for testing interatomic potentials. These are highly symmetric structures for which the simple mathematical forms of interatomic potentials result in artificial relations between atomic force components. Here, pair-potentials and embedded-atom method (EAM) potentials are considered and we quantify the extent to which these relations are violated by ab-initio calculations. From such analysis we deduce more generally the suitability of using such potentials to reproduce atomic forces and hence their suitability in describing atomic dynamics. [doi:10.2320/matertrans.M2009418]

引用

页码：675 / 678

页数：4

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