Energetics and properties of vacancies, anti-sites, and atomic defects (B, C, and N) in ductile B2-YM (M=Ag, Cu, Rh) intermetallics

摘要

The first-principles calculation have been performed to investigate the trends in the energetics of single, double, and triple-like defects in ductile B2-YM(M=Ag, Cu, and Rh) alloy. A systematic study of vacancy, boron, carbon, and nitrogen substituting Y or M atoms in a super-cell structure consisting of 16-atoms is presented. The site preference of each type of defects is determined from the total energy calculations. In addition, the influence of those defects on the ductility of the YM intermetallic compounds is discussed.