First-principles study of constitutional and thermal point defects in B2 PdIn

Abstract

We performed first-principles calculations to investigate the point defect structure of B2 PdIn. In agreement with experiments, our calculations show that Pd vacancies and Pd antisites are the constitutional point defects in In-rich and Pd-rich B2 PdIn, respectively. To predict the thermal defect concentrations at finite temperatures, we adopted the statistical-mechanical Wagner–Schottky model in combination with our first-principles calculated point defect formation enthalpies. Our calculations suggest that the predominant thermals defects in B2 PdIn are of triple-defect type and not of Schottky type.