Theoretical investigation of defect structure in B2 TrSc (Tr =Cd, Ru) alloys

Abstract

Point defect structure of B2 TrSc (Tr[Formula: see text]Cd, Ru) alloys was investigated using supercell and special quasi-random structure (SQS) approaches. According to our results, Tr and Sc anti-sites are the constitutional point defects in Tr-rich and Sc-rich B2 TrSc, respectively. To investigate the thermal defect concentrations at finite temperatures, we adopted the Wagner–Schottky model using point defect formation enthalpies obtained from supercell and SQS approaches. The present results suggest that the predominant thermal defects in B2 CdSc are of exchange type, and in B2 RuSc are of interbranch Sc type. The calculated results show an agreement with the available theoretical and experimental data.