Application of the Hard Spheres Model to Determination of the Energy characteristics of Point Defects in Alloys Containing Antiphase Boundaries

摘要

A technique for the determination of the formation energies and related characteristics of substitutional point defects and vacancies located in a crystal containing antiphase boundaries (APB) is developed within the framework of the hard spheres model. We managed to obtain rather simple expressions for the formation energies of these defects through consideration of the occupation numbers of planes with (HKL) orientation for various superstructural sites. It is shown that, on average, there is the attraction of a vacancy for APB. Numerical calculations are carried out for the Fe_3Al alloy with DO_3 superstructure.