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- W1966106543 abstract "Abstract An investigation on electronic structure, elastic and thermodynamic properties of ZrC and ZrN under high pressure has been conducted using first-principles calculations based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the sequence of the pressure-induced structure transition of ZrC and ZrN is from NaCl-type (B1) to CsCl-type (B2) structure. The transition pressures are 295 and 205 GPa for ZrC and ZrN, respectively. The elastic constants, Debye temperature, and heat capacity each as a function of pressure and/or temperature of ZrN are presented." @default.
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- W1966106543 date "2011-09-01" @default.
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- W1966106543 title "First-principles investigations on electronic, elastic and thermodynamic properties of ZrC and ZrN under high pressure" @default.
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- W1966106543 doi "https://doi.org/10.1016/j.matchemphys.2011.03.060" @default.
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