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 1; Hu Qingmiao 2; Yang Rai 2
刊名	ACTA METALLURGICA SINICA
	2009-09-11
卷号	45 期号:9 页码:1042-1048
关键词	Ti alloy lattice parameter bulk modulus phase stability first-principle calculation
ISSN号	0412-1961
通讯作者	Hu Qingmiao(qmhu@imr.ac.cn)
英文摘要	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.
WOS研究方向	Metallurgy & Metallurgical Engineering
语种	英语
出版者	SCIENCE PRESS
WOS记录号	WOS:000271663400004
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/99223]
专题	金属研究所_中国科学院金属研究所
通讯作者	Hu Qingmiao
作者单位	1.Guangxi Univ, Key Lab New Proc Technol Nonferrous Met & Mat, Minist Educ, Nanning 530004, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, 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.