Energetics and properties of vacancies, anti-sites, and atomic defects (B, C, and N) in ductile B2-YM (M=Ag, Cu, Rh) intermetallics

摘要：

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.

关键词： Ductile YM alloy Atomic structural defects Ab initio calculations

作者: Yurong Wu Wangyu Hu

作者单位: College of Electromechanical Engineering, Hunan University of Science and Technology,Xiantang 411201 Department of Applied Physics, Hunan University, Changsha 410082, China

会议类型: 国际会议

会议名称: 11th IUMRS International Conference in Asia(第十一届国际材联亚洲材料大会 IUMRS-ICA 2010)

会议地点: 青岛

会议语种:英文

页码: 91-94

在线出版日期: 2010-09-25（万方平台首次上网日期，不代表论文的发表时间）