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

• Type: Article in International Scientific Journal
• Date: 2015

Authors

A. Hidoussi (Author) Other; A. Belcem-Bouzida (Author) Other; M. Helena Braga (Author) FEUP; H. Righi (Author) Other

Journal

Title: Modern Physics Letters B

Vol. 29

ISSN: 0217-9849

Publisher: World Scientific

Indexing

ISI Web of Knowledge - 1 Citation

ISI Web of Science

Scopus - 1 Citation

Scientific classification

FOS: Natural sciences

Other information

Authenticus ID: P-00J-ZWY

DOI: 10.1142/s0217984915502346

Abstract (EN): Point defect structure of B2 TrSc (Tr=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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 14