First-principles study of structural and electronic properties of Al-Os intermetallic compounds

详细信息    查看全文

• 作者：Gang Yao ; Yiding Liu ; Weibin Zhang ; Xinyou An ; Yu Chen ; Hongwen Lei ; Yajun Fu ; Zhongqian Jiang ; Yan Zhao ; Xuemin Wang ; Linhong Cao ; Weidong Wu
• 关键词：Al&ndash ; Os intermetallic compounds ; Alloying ability ; Electronic properties ; Ab initio calculations
• 刊名：Journal of Alloys and Compounds
• 出版年：2013
• 出版时间：25 December, 2013
• 年：2013
• 卷：581
• 期：Complete
• 页码：109-114
• 全文大小：1121 K

文摘

We have performed a first-principles study to evaluate the structural properties, alloying ability, elastic properties, and electronic structures of four kinds of binary Al-Os intermetallics. The structural properties of these intermetallic agree well with previously reported experimental data. The results of the formation heats indicate that the alloying ability of Al₃Os₂ is much stronger than Al₁₃Os₄, Al₂Os and AlOs. Besides, the bulk modulus increased linearly from 72.2 to 418 GPa with increasing Os concentrations from 0 to 1. Meanwhile, our calculations revealed that most of the Al-Os alloys considered are conductors, while the Al₂Os alloy is an indirect band gap semiconductor with a band gap of 0.322 eV.