First-principles calculations of the beta'-Mg(7)Gd precipitate in Mg-Gd binary alloys

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	First-principles calculations of the beta'-Mg(7)Gd precipitate in Mg-Gd binary alloys
	L. Gao; J. Zhou; Z. M. Sun; R. S. Chen; E. H. Han
	2011
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'-Mg(7)Gd precipitate in Mg-Gd binary alloys were investigated using first-principles calculations based on density functional theory. The lattice mismatches between the coherent beta'-Mg(7)Gd 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'-Mg(7)Gd is brittle in nature. Strong covalent bonding in beta'-Mg(7)Gd, as inferred from its electronic structure, further explains its mechanical properties. Our theoretical results show good agreement with experimental measurements.
部门归属	[gao lei; zhou jian; sun zhimei] xiamen univ, coll mat, dept mat sci & engn, xiamen 361005, peoples r china. [gao lei; chen rongshi; han enhou] chinese acad sci, inst met res, state key lab corros & protect, shenyang 110016, peoples r china.;zhou, j (reprint author), xiamen univ, coll mat, dept mat sci & engn, xiamen 361005, peoples r china;jzhou@xmu.edu.cn rongshichen@yahoo.com
关键词	Transmission Electron-microscopy Brillouin-zone Integrations Augmented-wave Method Wt.percent Alloy Magnesium Alloys Intermetallics 250-degrees-c
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30342
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. Gao,J. Zhou,Z. M. Sun,et al. First-principles calculations of the beta'-Mg(7)Gd precipitate in Mg-Gd binary alloys[J]. Chinese Science Bulletin,2011,56(11):1142-1146.
APA	L. Gao,J. Zhou,Z. M. Sun,R. S. Chen,&E. H. Han.(2011).First-principles calculations of the beta'-Mg(7)Gd precipitate in Mg-Gd binary alloys.Chinese Science Bulletin,56(11),1142-1146.
MLA	L. Gao,et al."First-principles calculations of the beta'-Mg(7)Gd precipitate in Mg-Gd binary alloys".Chinese Science Bulletin 56.11(2011):1142-1146.

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