Phase relationships and structures of inorganic crystals by a combination of the clusterexpansion method and first principles calculations

Abstract

Properties of crystalline solutions are generally dependent not only on their chemicalcomposition but also on the configurations of solute atoms and/or point defects.Quantitative knowledge of the configuration-dependent properties is therefore essential formaterials design. The cluster expansion (CE) method has been widely used to describe theconfigurational properties. Increases in computational power and advances in numericaltechniques enable us to perform a large set of systematic first principles calculations basedon density functional theory (DFT) to be combined with CE calculations. In this paper,our procedure of CE with optimal selections of clusters and DFT structures is described.Two examples of such calculations are then shown. One is the cation arrangement in aseries of spinel oxides. The other is arrangement of the oxygen vacancy in a series of tinsub-dioxides.