Structural and energy properties of bivacansions in CuAu I alloy

Abstract

Subject of research: model alloy CuAu I. The purpose of research: to study the influence of divacancies of various types on the structural and energy characteristics of the alloy. Methods and objects of research: computer experiments were carried out using the method of molecular dynamics for the calculation block of an ordered CuAu I alloy with the L10 superstructure. The main results of research: the formation energy of each type of divacancy and the energy gain of the divacancy compared to two non-interacting vacancies were calculated, the most energetically favorable type of divacancy was determined, and the patterns of displacements of atoms near this type of defect were shown.