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- W2030928249 abstract "The mechanism of the B3/B1 phase transition of SiC has been investigated by periodic LCAO-DFT least-enthalpy calculations. A new transformation pathway, based on a Pmm2 orthorhombic intermediate state with two SiC units per cell, is found to be energetically favored over the traditional R3m mechanism. The computed activation enthalpy is 0.75 eV/SiC unit at the predicted transition pressure of 92 GPa (B3LYP functional). Activation enthalpy and activation volume vs pressure are analyzed to characterize the kinetic aspects of the transformation." @default.
- W2030928249 created "2016-06-24" @default.
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- W2030928249 date "2001-06-28" @default.
- W2030928249 modified "2023-09-23" @default.
- W2030928249 title "Orthorhombic Intermediate State in the Zinc Blende to Rocksalt Transformation Path of SiC at High Pressure" @default.
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- W2030928249 doi "https://doi.org/10.1103/physrevlett.87.035504" @default.
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