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

• Tipo: Artigo em Revista Científica Internacional
• Data: 2015

Autores

A. Hidoussi (Autor) Outra; A. Belcem-Bouzida (Autor) Outra; M. Helena Braga (Autor) FEUP; H. Righi (Autor) Outra

Revista

Título: Modern Physics Letters B

Vol. 29

ISSN: 0217-9849

Editora: World Scientific

Indexação

ISI Web of Knowledge - 1 Citação

ISI Web of Science

Scopus - 1 Citação

Classificação Científica

FOS: Ciências exactas e naturais

Outras Informações

ID Authenticus: 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 14