The strain-dependence of the solution energy of substitutional species was estimated by expanding the binary alloy energy to second-order with respect to concentration and strain. Within the approximation of a small strain and concentration inhomogeneity, the energy change was found to be proportional to the solute-induced stress. The strain dependence of the solute energy was equivalent to that deduced from the misfit model for solute atoms. The solute-induced stress was easily calculated from first principles, and was determined for Ag, Cu, Fe, Li, Mg, Mn, Si and Zn atoms in Al. The results were used to estimate the solute-dislocation interaction energy. The enhancement of solute concentrations near to a dislocation core, and the role of dislocations in the precipitation of the above solutes, were considered.

First-Principles Study of Solute-Dislocation Interaction in Aluminium-Rich Alloys. S.Vannarat, M.H.F.Sluiter, Y.Kawazoe: Physical Review B, 2001, 64[22], 224203 (8pp)