Method for Calculating Coefficients of Concentrational Variations in Lattice Constants and the Distribution of Impurity Atoms between Sublattices in Intermetallic Compounds

摘要

A method is proposed for calculating coefficients of concentrational variations in lattice constants in solid solutions, based on first-principles determination of the total energy of solid solutions and the continual approximation in the solutions theory, allowing for the deformation interaction of impurity atoms due to distortions of the solvent crystal lattice.