Ab initio pseudopotential calculations an the effect of Mn doped on lattice parameters of Ll(0) TiAl

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	Ab initio pseudopotential calculations an the effect of Mn doped on lattice parameters of Ll(0) TiAl
	L. G. Zhou; L. Dong; L. L. He; C. B. Zhang
	2000
发表期刊	Intermetallics
ISSN	0966-9795
卷号	8 期号:5-6 页码:637-641
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.
部门归属	acad sinica, inst met res, atom imaging solids lab, shenyang 110015, peoples r china. northeastern univ, coll sci, shenyang 110006, peoples r china.;zhou, lg (reprint author), acad sinica, inst met res, atom imaging solids lab, shenyang 110015, peoples r china
关键词	Ternary Alloy Systems Titanium Aluminides Based On Tial Brittleness And Ductility Electronic Structure Of Metals And Alloys Ab-initio Calculations Alloys
URL	查看原文
WOS记录号	WOS:000087393800031
引用统计	被引频次：20[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/37295
专题	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.