Diagnostic Structures for Interatomic Potentials

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.