Molecular Dynamics Simulations of NaCl-type Solid Solution Crystals: The First Application of Molecular Dynamics to Solid Solutions

Abstract

Solid solution crystals appear widely in the fields of earth sciences and inorganic material sciences. The physical properties of solid solutions may vary continuously with chemical composition. Sometimes, linear relationships of the properties with composition are assumed. However, this approximation is not always applicable (e.g., 1], 2], 3]). In order to elucidate the properties of solid solutions, studies on the relation between the macroscopic properties and the atomic configurations (microscopic property) in the crystal are desirable. One of the most effective approaches to the subject is molecular dynamics (MD). However, as far as the authors are aware there have been no molecular dynamics studies on solid solution crystals.