\begin{document}$\sqrt 2 $\end{document} (corresponding to the fcc structure) to a higher value, which indicates that the fcc-bct transition occurs. And the corresponding transition pressure is located at ~31.6 GPa. When the pressure rises to 34.9 GPa, the bct structure displays a saturated c/a axial ratio close to about 1.67. The Young's modulus E, shear modulus G and the Debye temperature of the fcc phase tend to be " softened” around the phase transition pressure. The vibrational free energy is obtained by using the quasi-harmonic Debye model. And then the thermodynamic properties including the thermal equation of state, heat capacity and entropy under high pressure and high temperature are also predicted successfully. The results show that the heat capacity and entropy increase rapidly with temperature increasing, and decrease with pressure increasing. The high pressure can suppress part of the anharmonicity caused by temperature."> - 必威体育下载

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Citation:

    Wang Yan, Cao Qian-Hui, Hu Cui-E, Zeng Zhao-Yi
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    • Abstract views:9833
    • PDF Downloads:123
    • Cited By:0
    Publishing process
    • Received Date:03 December 2018
    • Accepted Date:30 January 2019
    • Available Online:01 April 2019
    • Published Online:20 April 2019

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