Determination of impurity–point defect binding energies in alloys

Abstract

Modelling of radiation induced or thermal non-equilibrium segregation needs data on impurity–point defect binding energies. These data are generally unavailable although some attempts have been made to calculate them. In the present paper an approach to calculating impurity–interstitial (mixed dumbbell) binding energies is established on the basis of strain field arguments. Earlier work is slightly modified for more accurate calculation of oversized impurity–vacancy binding energies. The method is applied to predictions of various impurity–point defect binding energies in several transition metal matrixes. With the aid of these predictions, other experimental and theoretical results on impurity–point defect binding energies and radiation induced segregation are reasonably explained.

MST/3512