Effective pair interactions in random alloys by direct configurational averaging

摘要

We have recently succeeded in calculating the defect energies in metals, such as I-I (I=impurity), P-I (P=probe), V-I (V=vacancy) interaction energies (IE's).~1 The calculations apply the Korringa-Kohn-Rostoker (KKR) Green's function method for impurities and are based on the local-spin-density approximation (LSDA) for density-functional theory. The nice agreement of calcualted results for P-I IE's with available accurate measured values~2 seems to demonstrate the accuracy of our calculations. It was also shown that the Monte Carlo simulation based on the calculated I-I IE's reproduce very well the measured values of temperature-concentration dependence for the solid solubility limit of impurities in metals.