Ab initio pseudopotential calculations an the effect of Mn doped on lattice parameters of Ll(0) TiAl
文献类型：期刊论文
| 作者 | L. G. Zhou ; L. Dong ; L. L. He ; C. B. Zhang |
| 刊名 | Intermetallics
 |
| 出版日期 | 2000 |
| 卷号 | 8期号:5-6页码:637-641 |
| 关键词 | ternary alloy systems titanium aluminides based on TiAl brittleness and ductility electronic structure of metals and alloys ab-initio calculations alloys |
| ISSN号 | 0966-9795 |
| 中文摘要 | Effects of ternary alloying with Mn on the electronic structure and lattice geometry of TiAl compounds are studied using ab initio pseudopotential method combined with the technique of atomic relaxation. The calculation are preformed on three supercells with different percentage content of Mn. Fine k-point mesh and cutoff energy are chosen to ensure the precision and numerical convergence. Our results show that the effect of Mn atom on lattice parameters of TiAl is strong and nonuniform. The dopant of Mn can cause lattice contraction of TiAl along its c-axes. As a result, the lattice tetragonality of TiAl, which is known to relate with the intrinsic brittleness, can be reduced. The electronic structure of supercells illustrates that such a contraction is primarily contributed by the strong charge accumulation along the first nearest neighbors in the Ti-Mn directions. (C) 2000 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/321006/37295]  |
| 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 | L. G. Zhou,L. Dong,L. L. He,et al. Ab initio pseudopotential calculations an the effect of Mn doped on lattice parameters of Ll(0) TiAl[J]. Intermetallics,2000,8(5-6):637-641. |
| APA | L. G. Zhou,L. Dong,L. L. He,&C. B. Zhang.(2000).Ab initio pseudopotential calculations an the effect of Mn doped on lattice parameters of Ll(0) TiAl.Intermetallics,8(5-6),637-641. |
| MLA | L. G. Zhou,et al."Ab initio pseudopotential calculations an the effect of Mn doped on lattice parameters of Ll(0) TiAl".Intermetallics 8.5-6(2000):637-641. |
入库方式： OAI收割
来源：金属研究所
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