First-principles study on the crystal, electronic structure and stability of LaNi5-xAlx (x=0, 0.25, 0.5, 0.75 and 1)
文献类型：期刊论文
| 作者 | R. J. Zhang ; Y. M. Wang ; M. Q. Lu ; D. S. Xu ; K. Yang |
| 刊名 | Acta Materialia
 |
| 出版日期 | 2005 |
| 卷号 | 53期号:12页码:3445-3452 |
| 关键词 | electronic structure formation energy cohesive energy plane-wave pseudo-potential neutron powder diffraction hydrogen absorption population analysis phase-stability plane-wave hydrides deuterides cohesive properties alloy system x-ray behavior |
| ISSN号 | 1359-6454 |
| 中文摘要 | The crystal, electronic structures and stability of LaNi5-xAlx (x = 0, 0.25, 0.5, 0.75 and 1) have been investigated using a planewave pseudo-potential method. It shows that aluminum atoms tend not to be close to each other and prefer to be set dispersedly in all planes B (the plane where 3g sites lie) rather than in partial ones. The formation and cohesive energy of LaNi5-xAlx alloy is calculated and analyzed. Aluminum induces Ni-d bands to be narrowed and the interaction of Ni-d with Al-sp and La-d to be weakened. The covalence and ionicity analysis shows that the interactions of Ni with Al and La are mainly covalent and ionic, respectively. The relationship of the formation energy of LaNi5-xAlx to its electronic structures shows that the total electronic densities of states at E-F changes with x with the almost same trend to the formation energy of LaNi5-xAlx. The interaction between Ni and Al plays a dominant role in the stability of LaNi5-xAl(x). (c) 2005 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35225]  |
| 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 | R. J. Zhang,Y. M. Wang,M. Q. Lu,et al. First-principles study on the crystal, electronic structure and stability of LaNi5-xAlx (x=0, 0.25, 0.5, 0.75 and 1)[J]. Acta Materialia,2005,53(12):3445-3452. |
| APA | R. J. Zhang,Y. M. Wang,M. Q. Lu,D. S. Xu,&K. Yang.(2005).First-principles study on the crystal, electronic structure and stability of LaNi5-xAlx (x=0, 0.25, 0.5, 0.75 and 1).Acta Materialia,53(12),3445-3452. |
| MLA | R. J. Zhang,et al."First-principles study on the crystal, electronic structure and stability of LaNi5-xAlx (x=0, 0.25, 0.5, 0.75 and 1)".Acta Materialia 53.12(2005):3445-3452. |
入库方式： OAI收割
来源：金属研究所
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