Structural Stability, Thermodynamic and Elastic Properties of Cubic Zr<sub>0.5</sub>Nb<sub>0.5</sub> Alloy under High Pressure and High Temperature

oleh: Xiuxiu Yang, Shihao Zhang, Hang Zhu, Peidong Tao, Lili Huang, Mu Li, Wei Zhang, Ying Li, Cangtao Zhou, Yongtao Zou

Format: Article
Diterbitkan: MDPI AG 2022-04-01

Deskripsi

Structural stability, sound velocities, elasticity, and thermodynamic properties of cubic Zr<sub>0.5</sub>Nb<sub>0.5</sub> alloy have been investigated at high pressure and high temperature by first-principles density functional calculations combined with the quasi-harmonic Debye model. A pronounced pressure-induced shear wave velocity stiffening in Zr<sub>0.5</sub>Nb<sub>0.5</sub> alloy is observed at pressures above ~11 GPa, owing to its structural instability under high pressure, whose anomalous behavior is also observed in the end members of Zr-Nb alloys for Zr at ~13 GPa and for Nb at ~6 GPa upon compression, respectively. In addition, high-pressure elasticity and elastic-correlated properties of cubic Zr<sub>0.5</sub>Nb<sub>0.5</sub> are reported, as compared with previous studies on Zr-Nb alloys with different compositions. A comprehensive study of the thermodynamic properties of cubic Zr<sub>0.5</sub>Nb<sub>0.5</sub>, such as heat capacity (<i>C<sub>v</sub></i>), thermal expansion coefficients (<i>α</i>), and Debye temperature (<i>Θ<sub>D</sub></i>), are also predicted at pressures and temperatures up to 30 GPa and 1500 K using the quasi-harmonic Debye model.