First-principles calculations of elastic,phonon and thermodynamic properties of W |
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| Authors: | Zhi-Cheng Guo Fen Luo Xiu-Lu Zhang Chang-Ying Yuan Cheng-An Liu Ling-Cang Cai |
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| Affiliation: | 1. Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology, Mianyang, Chinaluofen@swust.edu.cn zcguo1986@126.com;3. Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology, Mianyang, China;4. National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, China;5. National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, China |
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| Abstract: | We investigate the elastic properties, lattice dynamical, thermal equation of state and thermodynamic properties of bcc phase W under high pressure using density functional theory. The calculated high-pressure elastic constants of bcc phase W agree well with experimental and theoretical data. Under compression, the phonon dispersion curves of bcc phase W do not show any anomaly or instability. Our calculated zero-pressure phonon dispersion curves are in excellent agreement with experiments. Within the quasiharmonic approximation, we predict the thermal equation of state and other properties including the thermal expansion coefficient, adiabatic bulk modulus, specific heat at constant volume and entropy. |
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| Keywords: | Elastic properties thermodynamic properties density functional theory |
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