Static lattice distortions in substitutional alloys: a computer simulation

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Abstract
A computer simulation of the static lattice distortions in substitutional potassium-rubidium alloys is presented. Interatomic forces and volume energies are derived from a non-local first-principles pseudopotential; a novel variant of the cluster relaxation technique is used to calculate the equilibrium atomic configuration of finite clusters. It is shown that substantial lattice distortions occur in K-Rb alloys and that they have a non-negligible influence on the heat of formation. The authors find that the distribution of the interatomic spacings and the relaxation energy are well described by the linear harmonic response theory of Froyen and Herring (1981).