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First principles studies of elastic and thermodynamic properties of fcc-VH2 with pressure and temperature |
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| Authors: | Zhang ZhijiaoWang Feng Zheng ZhouWang Jianjun An XinyouLiao Guo Ren Weiyi |
| Institution: | a Institute of Theoretical Physics, China West Normal University, Nanchong 637002, China b School of Science, Chongqing Jiaotong University, Chongqing 400074, China c Institute of Nuclear Physics and Chemistry, CAEP, Mianyang 621900, China |
| Abstract: | In this work, we study elastic and thermodynamic properties of VH2 at different pressures and temperatures. Elastic constants and bulk modulus of VH2 decrease with increase in temperature, and hence increase with pressure. Thermal expansion of the crystal lattice will be suppressed by high pressure. When the temperature is 1500 K, 15.99 GPa of pressure can completely restrain the volume expansion caused by temperature. At a given pressure, the lower the temperature, the easier the cell compression. At low temperatures, Cv is proportional to T3, and Cv tends to the Dulong-Petit limit at higher temperatures. The Debye temperature increases with pressure, but decreases with temperature. At low temperature and low pressure, thermal expansion coefficient increases sharply with temperature. At high temperature and high pressure, the increasing trend slows down. |
| Keywords: | VH2 First principle Quasi-harmonic Debye model Elastic constants Thermodynamic properties |
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