| First principles study of site substitution of ternary elements in NiAl | |
| Y. Song; Z. X. Guo; R. Yang; D. Li | |
| 2001 | |
| Source Publication | Acta Materialia
 |
| ISSN | 1359-6454 |
| Volume | 49Issue:9Pages:1647-1654 |
| Abstract | 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. |
| description.department | univ london queen mary coll, dept mat, london e1 4ns, england. acad sinica, inst met res, titanium alloy lab, shenyang 110015, peoples r china.;song, y (reprint author), univ london queen mary coll, dept mat, mile end rd, london e1 4ns, england |
| Keyword | Intermetallic Compounds Theory & Modelling Site Preference Intermetallic Compounds Alloying Additions Preference Feal |
| URL | 查看原文 |
| WOS ID | WOS:000168904700015 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/36804 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation 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. |
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