Effective Pair Interactions in Random Alloys by Direct Configurational Averaging

摘要: We have recently succeeded in calculating the defect energies metals, such as I-I (I=impurity), P-I (P=probe), V-I (V=vacancy) interaction energies(IE’s).1 The calculations apply Korringa-Kohn-Rostoker (KKR) Green’s function method for impurities and are based on local-spin-density approximation (LSDA) density-functional theory. nice agreement of calculated results TE’s with available accurate measured values2 seems to demonstrate accuracy our calculations. It was also shown that Monte Carlo simulations IE’s reproduce very well values temperature-concentration dependence solid solubility limit metals.