First-principles investigation of 3d transition elements in L1(0) TiAl

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	First-principles investigation of 3d transition elements in L1(0) TiAl; First-principles investigation of 3d transition elements in L1(0) TiAl
	H. L. Dang; C. Y. Wang; T. Yu
	2007 ; 2007
发表期刊	Journal of Applied Physics ; Journal of Applied Physics
ISSN	0021-8979 ; 0021-8979
卷号	101 期号:8
摘要	The effect of 3d transition elements (such as V, Cr, Mn, Fe, Co, and Ni additions) on material properties in L1(0) TiAl has been studied using the first-principles DMol and discrete variational method within the framework of the density-functional theory. The transfer energy calculation indicates that all these 3d elements show a tendency to substitute for Al sites in the stoichiometric TiAl alloy, with the increasing order V < Cr < Mn < Ni < Fe < Co. Our results show that the local distortion of crystal lattice around an impurity atom is nonuniform, and it is found that the important influencing factors on the local lattice distortion are the impurity atom size and the site preference. Based on the effects of the doped alloying elements on the structural parameters and mechanical properties, we conclude that the larger bond strength and the smaller axial ratio benefit the ductility. (c) 2007 American Institute of Physics.; The effect of 3d transition elements (such as V, Cr, Mn, Fe, Co, and Ni additions) on material properties in L1(0) TiAl has been studied using the first-principles DMol and discrete variational method within the framework of the density-functional theory. The transfer energy calculation indicates that all these 3d elements show a tendency to substitute for Al sites in the stoichiometric TiAl alloy, with the increasing order V < Cr < Mn < Ni < Fe < Co. Our results show that the local distortion of crystal lattice around an impurity atom is nonuniform, and it is found that the important influencing factors on the local lattice distortion are the impurity atom size and the site preference. Based on the effects of the doped alloying elements on the structural parameters and mechanical properties, we conclude that the larger bond strength and the smaller axial ratio benefit the ductility. (c) 2007 American Institute of Physics.
部门归属	cent iron & steel res inst, beijing 100081, peoples r china. tsinghua univ, dept phys, beijing 100084, peoples r china. acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;dang, hl (reprint author), cent iron & steel res inst, beijing 100081, peoples r china;hongli_dang@163.com ; cent iron & steel res inst, beijing 100081, peoples r china. tsinghua univ, dept phys, beijing 100084, peoples r china. acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;dang, hl (reprint author), cent iron & steel res inst, beijing 100081, peoples r china;hongli_dang@163.com
关键词	Alloying Elements Alloying Elements Site Preference Site Preference Electronic-structure Electronic-structure Mn Mn Substitutions Substitutions Base Alloys Base Alloys Compound Compound Nb Nb Deformation Deformation Occupancies Occupancies Aluminides Aluminides
URL	查看原文 ; 查看原文
WOS记录号	WOS:000246072200088 ; WOS:000246072200088
引用统计	被引频次：10[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/321006/33490
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. L. Dang,C. Y. Wang,T. Yu. First-principles investigation of 3d transition elements in L1(0) TiAl, First-principles investigation of 3d transition elements in L1(0) TiAl[J]. Journal of Applied Physics, Journal of Applied Physics,2007, 2007,101, 101(8).
APA	H. L. Dang,C. Y. Wang,&T. Yu.(2007).First-principles investigation of 3d transition elements in L1(0) TiAl.Journal of Applied Physics,101(8).
MLA	H. L. Dang,et al."First-principles investigation of 3d transition elements in L1(0) TiAl".Journal of Applied Physics 101.8(2007).