First principles study of site substitution of ternary elements in NiAl
文献类型：期刊论文
| 作者 | Y. Song ; Z. X. Guo ; R. Yang ; D. Li |
| 刊名 | Acta Materialia
 |
| 出版日期 | 2001 |
| 卷号 | 49期号:9页码:1647-1654 |
| 关键词 | intermetallic compounds theory & modelling site preference intermetallic compounds alloying additions preference feal |
| ISSN号 | 1359-6454 |
| 中文摘要 | Site substitution of ternary elements in ordered compounds influences the electronic structure and hence the properties of compounds at the continuous level. The electronic structure and binding energy of a number of NiAl-X alloy systems (X=Ti, V, Cr, Mn, Fe, Co, Zr, Nb, Mo, Hf, Ta, W, Si, Ga, or Gel were calculated using the discrete variational cluster method based on the local density approximation of the density functional theory. The site preference of the ternary additions to NiAl was investigated by employing the Bra,og-Williams model to analyse the calculated binding energy. The results show that all the considered ternary elements possess stronger preference to the Al sublattice sites than a Ni atom does. A new method of identifying sublattice substitution of ternary additions in NiAl was proposed by comparison of the binding energies per atom of the ternary and the binary clusters involving the fourth nearest neighbours. The analysis suggests that Fe and Co atoms occupy the Ni sublattice sites, whereas Si, Ga and Ti atoms occupy the Al sublattice sites. The remaining elements may substitute for both sublattices: Mn is most likely to go for the Ni sublattice; V, Cr, Zr, Nb, Mo, Hf, Ta, W and Ge have a larger preference for the Al sublattice, but Cr and W do not show significant preference to any sublattice. The densities of states involving alloying additions of Co, Si and Cr were further investigated to clarify the site preference of the alloying additions. (C) 2001 Acta Materialia Inc. Published by Elsevier Science Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/36804]  |
| 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 | Y. Song,Z. X. Guo,R. Yang,et al. First principles study of site substitution of ternary elements in NiAl[J]. Acta Materialia,2001,49(9):1647-1654. |
| APA | Y. Song,Z. X. Guo,R. Yang,&D. Li.(2001).First principles study of site substitution of ternary elements in NiAl.Acta Materialia,49(9),1647-1654. |
| MLA | Y. Song,et al."First principles study of site substitution of ternary elements in NiAl".Acta Materialia 49.9(2001):1647-1654. |
入库方式： OAI收割
来源：金属研究所
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