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| FIRST-PRINCIPLES INVESTIGATIONS OF LATTICE PARAMETERS, BULK MODULI AND PHASE STABILITIES OF Ti1-xVx AND Ti1-xNbx ALLOYS |
| ZHAO Yufei1;2; FU Yuechun1; HU Qingmiao2; YANG Rui2 |
1) Key Laboratory of New Processing Technology for Nonferrous Metals and Materials; Ministry of Education; Guangxi University; Nanning 530004
2) Shenyang National Laboratory for Materials Science; Institute of Metal Research; Chinese Academy of Sciences; Shenyang 110016 |
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Cite this article:
ZHAO Yufei FU Yuechun HU Qingmiao YANG Rui. FIRST-PRINCIPLES INVESTIGATIONS OF LATTICE PARAMETERS, BULK MODULI AND PHASE STABILITIES OF Ti1-xVx AND Ti1-xNbx ALLOYS. Acta Metall Sin, 2009, 45(9): 1042-1048.
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Abstract 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 ω and β 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 α(α'), ω, and β 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 aα of the α(α') phase decreases, whereas cα/aα slightly increases; aω and cω/aω of the ω phase and aβ of the $\beta$ phase decrease. For Ti-Nb alloy, with increasing Nb content, aα keeps almost unchanged whereas cα/aα increases; aω increases and cω/aω deceases; aβ does not change significantly. The lattice parameter misfit between the ω and β 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 β phase relative to the α(α') and ω phases. The theoretical predictions are compared in detail with the available experimental data.
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Received: 09 March 2009
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| Fund: Supported by National Basic Research Program of China (No.2006CB605104) and National Natural Science Foundation of China (No.50631030) |
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