| First-principles study on the crystal, electronic structure and stability of LaNi5-xAlx (x=0, 0.25, 0.5, 0.75 and 1) | |
| R. J. Zhang; Y. M. Wang; M. Q. Lu; D. S. Xu; K. Yang | |
| 2005 | |
| Source Publication | Acta Materialia
 |
| ISSN | 1359-6454 |
| Volume | 53Issue:12Pages:3445-3452 |
| Abstract | 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. |
| description.department | chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. chinese acad sci, natl engn res ctr, inst met res, shenyang 110016, peoples r china. chinese acad sci, inst met res, titanium alloys lab, shenyang 110016, peoples r china.;wang, ym (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china;ymwang@imr.ac.cn |
| Keyword | 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 |
| URL | 查看原文 |
| WOS ID | WOS:000230264600011 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/35225 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation 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. |
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