| A first principles study of the influence of alloying elements on TiAl: site preference |
| Y. Song; R. Yang; D. Li; Z. Q. Hu; Z. X. Guo
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| 2000
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| 发表期刊 | Intermetallics
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| ISSN | 0966-9795
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| 卷号 | 8期号:5-6页码:563-568 |
| 摘要 | The electronic structure and binding energy of a number of TiAl-X alloy systems (X=V, Cr, Mn, Fe, Co, Ni, Y, Zr, Nb, Mo, Hf, Ta, W, Ga, Ge, In or Sb) 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 TiAl was investigated by means of the binding energy data and the Bragg-Williams model. The results showed that Y, Zr, Nb, Mo and Sb preferentially occupy the Ti sublattice sites, Ga and In occupy the Al sublattice sites, while V, Mn, Cr, Co and Ge may occupy either site, depending on the Ti/Al ratio. Investigation of the total and local densities of states for representative elements showed that the substitution behaviour of ternary additions in TiAl is determined by the electronic structure of the systems. The present predictions of the site preference of alloying elements in TiAl show good agreement with the most recent experimental findings. (C) 2000 Elsevier Science Ltd. All rights reserved. |
| 部门归属 | univ london queen mary & westfield coll, dept mat, london e1 4ns, england. chinese acad sci, inst met res, state key lab rapidly solidified nonequilibriun a, shenyang 110015, peoples r china. chinese acad sci, inst met res, titanium alloy lab, shenyang 110015, peoples r china.;guo, zx (reprint author), univ london queen mary & westfield coll, dept mat, mile end rd, london e1 4ns, england
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| 关键词 | Titanium Aluminides
Based On Tial
Electronic Structure Of Metals And
Alloys
Ab-initio Calculations
Gamma-titanium Aluminide
Intermetallic Compounds
Base Alloys
Additions
Cr
Nb
Behavior
Ti3al
Mn
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| URL | 查看原文
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| WOS记录号 | WOS:000087393800018
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| 引用统计 |
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| 文献类型 | 期刊论文
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| 条目标识符 | http://ir.imr.ac.cn/handle/321006/37161
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| 专题 | 中国科学院金属研究所
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推荐引用方式
GB/T 7714 |
Y. Song,R. Yang,D. Li,et al. A first principles study of the influence of alloying elements on TiAl: site preference[J]. Intermetallics,2000,8(5-6):563-568.
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| APA |
Y. Song,R. Yang,D. Li,Z. Q. Hu,&Z. X. Guo.(2000).A first principles study of the influence of alloying elements on TiAl: site preference.Intermetallics,8(5-6),563-568.
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| MLA |
Y. Song,et al."A first principles study of the influence of alloying elements on TiAl: site preference".Intermetallics 8.5-6(2000):563-568.
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