期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 588, 期 -, 页码 96-102出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2013.11.018
关键词
Cu-Zr intermetallic compounds; Phase stability; Elastic properties; Electronic band structure; First-principles study
资金
- National Natural Science Foundation of China [51121061, 51131002]
- Key Basic Research Program of Hebei Province of China [12965135D]
- Natural Science Foundation for Distinguished Young Scholars of Hebei Province of China [E2013203265]
- NSERC
- CRC programs, Canada
First-principle calculations have been performed to investigate the structural, mechanical, thermodynamic and electronic properties of eight binary Cu-Zr intermetallic compounds. The results indicated that with increasing Zr concentration, the mass density decreases monotonously. All Cu-Zr intermetallic compounds considered here are mechanically stable structures, and they are ductile materials. Among the eight binary Cu-Zr intermetallic compounds, CuZr is the most ductile phase. Furthermore, the heats of formation of the Cu-Zr intermetallic compounds are negative. Furthermore, CuZr2 is a semiconductor with indirect band gap of 0.227 eV, while the other seven Cu-Zr intermetallic compounds considered here are conductors. (C) 2013 Elsevier B. V. All rights reserved.
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