FIRST-PRINCIPLES INVESTIGATIONS OF LATTICE PARAMETERS, BULK MODULI AND PHASE STABILITIES OF Ti1-xVx AND Ti1-xNbx ALLOYS

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	FIRST-PRINCIPLES INVESTIGATIONS OF LATTICE PARAMETERS, BULK MODULI AND PHASE STABILITIES OF Ti1-xVx AND Ti1-xNbx ALLOYS
	Zhao Yufei 1,2; Fu Yuechun 2; Hu Qingmiao 1; Yang Rai 1
通讯作者	Hu Qingmiao(qmhu@imr.ac.cn)
	2009-09-11
发表期刊	ACTA METALLURGICA SINICA
ISSN	0412-1961
卷号	45 期号:9 页码:1042-1048
摘要	Although Ti-V and Ti-Nb binary systems are subjected to many investigations, there remain some issues open for discussion, among which are the lattice parameter misfit and phase boundary between the non-equilibrium omega and beta phases. On the other hand, the experimental elastic moduli of the non-equilibrium phases are rarely reported due to the difficulty of the measurement. In this paper, the lattice parameters, bulk moduli and phase stabilities of alpha(alpha') , omega, and beta phases of binary Ti-V(Nb) alloys are investigated by the use of first-principles exact Muffin-Tin orbital method in combination with coherent potential approximation. It is shown that, with the increase in the V content, the lattice parameter a(alpha) of the alpha(alpha') phase decreases, whereas c(alpha)/a(alpha) slightly increases; a(omega) and c(omega)/a(omega) of the omega phase and alpha(beta) of the beta phase decrease. For Ti-Nb alloy, with increasing Nb content, a(alpha) keeps almost unchanged whereas c(alpha)/a(alpha) increases; a(omega) increases and c(omega)/a(omega) deceases; alpha(beta) does not change significantly. The lattice parameter misfit between the omega and beta phases increases with increasing V or Nb content. Both V and Nb harden the bulk modulus of Ti and improve the phase stability of the beta phase relative to the alpha(alpha') and omega phases. The theoretical predictions are compared in detail with the available experimental data.
关键词	Ti alloy lattice parameter bulk modulus phase stability first-principle calculation
收录类别	SCI
语种	英语
WOS研究方向	Metallurgy & Metallurgical Engineering
WOS类目	Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000271663400004
出版者	SCIENCE PRESS
引用统计	被引频次：7[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/321006/99225
专题	中国科学院金属研究所
通讯作者	Hu Qingmiao
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Guangxi Univ, Key Lab New Proc Technol Nonferrous Met & Mat, Minist Educ, Nanning 530004, Peoples R China
推荐引用方式 GB/T 7714	Zhao Yufei,Fu Yuechun,Hu Qingmiao,et al. FIRST-PRINCIPLES INVESTIGATIONS OF LATTICE PARAMETERS, BULK MODULI AND PHASE STABILITIES OF Ti1-xVx AND Ti1-xNbx ALLOYS[J]. ACTA METALLURGICA SINICA,2009,45(9):1042-1048.
APA	Zhao Yufei,Fu Yuechun,Hu Qingmiao,&Yang Rai.(2009).FIRST-PRINCIPLES INVESTIGATIONS OF LATTICE PARAMETERS, BULK MODULI AND PHASE STABILITIES OF Ti1-xVx AND Ti1-xNbx ALLOYS.ACTA METALLURGICA SINICA,45(9),1042-1048.
MLA	Zhao Yufei,et al."FIRST-PRINCIPLES INVESTIGATIONS OF LATTICE PARAMETERS, BULK MODULI AND PHASE STABILITIES OF Ti1-xVx AND Ti1-xNbx ALLOYS".ACTA METALLURGICA SINICA 45.9(2009):1042-1048.