MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
Diagnostic Structures for Interatomic Potentials
Andrew I. DuffMarcel H. F. Sluiter
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JOURNALS FREE ACCESS

2010 Volume 51 Issue 4 Pages 675-678

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Abstract

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.

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© 2010 The Japan Institute of Metals and Materials
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