The first-principles calculations for the elastic properties of Zr(2)Al under compression
文献类型：期刊论文
| 作者 | X. L. Yuan ; D. Q. Wei ; X. R. Chen ; Q. M. Zhang ; Z. Z. Gong |
| 刊名 | Journal of Alloys and Compounds
 |
| 出版日期 | 2011 |
| 卷号 | 509期号:3页码:769-774 |
| 关键词 | Elastic properties Electronic band structure Density functional theory Zr(2)Al physical-properties thermal-expansion single-crystals ab-initio constants temperature aluminum system alloys pressures |
| ISSN号 | 0925-8388 |
| 中文摘要 | The first-principles calculations were applied to investigate the structural, elastic constants of Zr(2)Al alloy with increasing pressure. These properties are based on the plane wave pseudopotential density functional theory (OFT) method within the generalized gradient approximation (GGA) for exchange and correlation. The result of the heat of formation of Zr(2)Al crystal investigated is in excellent consistent with results from other study. The anisotropy, the shear modulus, and Young's modulus for the ideal polycrystalline Zr(2)Al are also studied. It is found that (higher) pressure can significantly improve the ductility of Zr(2)Al. Moreover, the elastic constants of Zr(2)Al increase monotonically and the anisotropies decrease with the increasing pressure. Finally, it is observed that Zr d electrons are mainly contributed to the density of states at the Fermi level. (C) 2010 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30858]  |
| 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 | X. L. Yuan,D. Q. Wei,X. R. Chen,et al. The first-principles calculations for the elastic properties of Zr(2)Al under compression[J]. Journal of Alloys and Compounds,2011,509(3):769-774. |
| APA | X. L. Yuan,D. Q. Wei,X. R. Chen,Q. M. Zhang,&Z. Z. Gong.(2011).The first-principles calculations for the elastic properties of Zr(2)Al under compression.Journal of Alloys and Compounds,509(3),769-774. |
| MLA | X. L. Yuan,et al."The first-principles calculations for the elastic properties of Zr(2)Al under compression".Journal of Alloys and Compounds 509.3(2011):769-774. |
入库方式： OAI收割
来源：金属研究所
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