First-principles calculations of the beta'-Mg7Gd precipitate in Mg-Gd binary alloys

doi:10.1007/s11434-010-4061-z

IMR OpenIR

	First-principles calculations of the beta'-Mg7Gd precipitate in Mg-Gd binary alloys
	Gao Lei 1,2; Zhou Jian 1; Sun ZhiMei 1; Chen RongShi 2; Han EnHou 2
通讯作者	Zhou Jian(jzhou@xmu.edu.cn)
	2011-04-01
发表期刊	CHINESE SCIENCE BULLETIN
ISSN	1001-6538
卷号	56 期号:11 页码:1142-1146
摘要	The metastable beta' phase is often the most effective hardening precipitate in Mg-Gd based alloys. In this paper, the structural, elastic and electronic properties of the recently identified beta'-Mg7Gd precipitate in Mg-Gd binary alloys were investigated using first-principles calculations based on density functional theory. The lattice mismatches between the coherent beta'-Mg7Gd precipitate and alpha-Mg matrix are discussed and used to rationalize the experimentally observed morphology of the precipitate. The mechanical properties were investigated through analysis of the single-crystal elastic constants and the polycrystalline elastic moduli. It is found that beta'-Mg7Gd is brittle in nature. Strong covalent bonding in beta'-Mg7Gd, as inferred from its electronic structure, further explains its mechanical properties. Our theoretical results show good agreement with experimental measurements.
资助者	National Basic Research Program of China ; National Natural Science Foundation of China
DOI	10.1007/s11434-010-4061-z
收录类别	SCI
语种	英语
资助项目	National Basic Research Program of China[2007CB613704] ; National Natural Science Foundation of China[50874100]
WOS研究方向	Science & Technology - Other Topics
WOS类目	Multidisciplinary Sciences
WOS记录号	WOS:000289898600013
出版者	SCIENCE PRESS
引用统计	被引频次：25[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/105975
专题	中国科学院金属研究所
通讯作者	Zhou Jian
作者单位	1.Xiamen Univ, Coll Mat, Dept Mat Sci & Engn, Xiamen 361005, Peoples R China 2.Chinese Acad Sci, Inst Met Res, State Key Lab Corros & Protect, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Gao Lei,Zhou Jian,Sun ZhiMei,et al. First-principles calculations of the beta'-Mg7Gd precipitate in Mg-Gd binary alloys[J]. CHINESE SCIENCE BULLETIN,2011,56(11):1142-1146.
APA	Gao Lei,Zhou Jian,Sun ZhiMei,Chen RongShi,&Han EnHou.(2011).First-principles calculations of the beta'-Mg7Gd precipitate in Mg-Gd binary alloys.CHINESE SCIENCE BULLETIN,56(11),1142-1146.
MLA	Gao Lei,et al."First-principles calculations of the beta'-Mg7Gd precipitate in Mg-Gd binary alloys".CHINESE SCIENCE BULLETIN 56.11(2011):1142-1146.