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- W914664239 abstract "Abstract The pressure-induced structural phase transition of rhenium monocarbon (ReC) is investigated via the projector augmented wave (PAW) method with the generalized gradient approximation (GGA). Using the first-principles calculations, the equilibrium structural parameters of ReC in rocksalt (NaCl), cesium chloride (CsCl), zinc blende (ZB), wurtzite (WZ), nickel arsenide (NiAs) and tungsten carbide (WC) types are successfully obtained, and the results are well consistent with other theoretical data. It is firstly noted that WC-ReC translates into CsCl-ReC at 510.50 GPa by analyzing the enthalpy difference versus pressure. From the calculated elastic constants, the aggregate elastic modulus ( B , G , E ), the Poisson's ratio ( σ ) and the Debye temperature Θ D of WC-type are also derived. It is observed that all the data of WC-ReC obtained increase monotonically with increasing pressure. Meanwhile, the thermodynamic properties of WC-ReC under high temperature and high pressure are investigated applying nonempirical Debye model in the quasi-harmonic approximation." @default.
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- W914664239 date "2015-10-01" @default.
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- W914664239 title "Pressure-induced structural phase transition, elastic and thermodynamic properties of ReC under high pressure" @default.
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- W914664239 doi "https://doi.org/10.1016/j.solidstatesciences.2015.07.003" @default.
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