First-principles calculations of the beta'-Mg(7)Gd precipitate in Mg-Gd binary alloys
文献类型：期刊论文
| 作者 | L. Gao ; J. Zhou ; Z. M. Sun ; R. S. Chen ; E. H. Han |
| 刊名 | Chinese Science Bulletin
 |
| 出版日期 | 2011 |
| 卷号 | 56期号:11页码:1142-1146 |
| 关键词 | transmission electron-microscopy brillouin-zone integrations augmented-wave method wt.percent alloy magnesium alloys intermetallics 250-degrees-c |
| ISSN号 | 1001-6538 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30342]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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