First-principles calculations of phase transition, elasticity, and thermodynamic properties for TiZr alloy
First-principles calculations of phase transition, elasticity, and thermodynamic properties for TiZr alloy
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TiZr合金相变、弹性和热力学性能的第一性原理计算
DOI：
10.1016/j.jnucmat.2011.10.039
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发表时间：
2010-09
影响因子：
3.1
通讯作者：
Zhang, Ping
中科院分区：
文献类型：
--
作者：
Wang, Bao-Tian;Li, Wei-Dong;Zhang, Ping
Structural transformation, pressure dependent elasticity behaviors, phonon, and thermodynamic properties of the equiatomic TiZr alloy are investigated by using first-principles density-functional theory. Our calculated lattice parameters and equation of state for α and ω phases as well as the phase transition sequence of α→ω→β are consistent well with experiments. Elastic constants of α and ω phases indicate that they are mechanically stable. For cubic β phase, however, it is mechanically unstable at zero pressure and the critical pressure for its mechanical stability is predicted to equal to 2.19GPa. We find that the moduli, elastic sound velocities, and Debye temperature all increase with pressure for three phases of TiZr alloy. The relatively large B/G values illustrate that the TiZr alloy is rather ductile and its ductility is more predominant than that of element Zr, especially in β phase. Elastic wave velocities and Debye temperature have abrupt increase behaviors upon the α→ω transition at around 10GPa and exhibit abrupt decrease feature upon the ω→β transition at higher pressure. Through Mulliken population analysis, we illustrate that the increase of the d-band occupancy will stabilize the cubic β phase. Phonon dispersions for three phases of TiZr alloy are firstly presented and the β phase phonons clearly indicate its dynamically unstable nature under ambient condition. Thermodynamics of Gibbs free energy, entropy, and heat capacity are obtained by quasiharmonic approximation and Debye model.
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影响因子：
3.7
作者：
Chen, Xiang-Rong;Alfe, Dario;Cai, Ling-Cang;Hao, Yan-Jun;Zhang, Lin;Wu, Qiang
通讯作者：
Wu, Qiang
影响因子：
8.6
作者：
P. Souvatzis;O. Eriksson;M. Katsnelson;S. Rudin
通讯作者：
P. Souvatzis;O. Eriksson;M. Katsnelson;S. Rudin
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
DOI：
10.1088/0953-8984/18/5/001
发表时间：
2006-01
期刊：
Journal of Physics: Condensed Matter
影响因子：
--
作者：
I. Schnell;R. C. Albers
通讯作者：
I. Schnell;R. C. Albers
DOI：
10.1103/physrevb.31.1909
发表时间：
1985-02
期刊：
Physical review. B, Condensed matter
影响因子：
--
作者：
H. L. Skriver
通讯作者：
H. L. Skriver