Paper Title:
Energetics and Properties of Vacancies, Anti-Sites, and Atomic Defects (B, C, and N) in Ductile B2-YM (M=Ag, Cu, Rh) Intermetallics
  Abstract

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.

  Info
Periodical
Edited by
Enhou Han, Guanghong Lu and Xiaolin Shu
Pages
91-94
DOI
10.4028/www.scientific.net/MSF.689.91
Citation
Y. R. Wu, W. Y. Hu, "Energetics and Properties of Vacancies, Anti-Sites, and Atomic Defects (B, C, and N) in Ductile B2-YM (M=Ag, Cu, Rh) Intermetallics", Materials Science Forum, Vol. 689, pp. 91-94, 2011
Online since
June 2011
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