Phys. Rev. Lett. 87, 035504 (2001) [4 pages]Orthorhombic Intermediate State in the Zinc Blende to Rocksalt Transformation Path of SiC at High PressureReceived 20 March 2001; published 28 June 2001 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. © 2001 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.87.035504
DOI:
10.1103/PhysRevLett.87.035504
PACS:
61.50.Ah, 61.50.Ks, 62.50.+p, 64.70.Kb
See AlsoComment: M. S. Miao, Margarita Prikhodko, and Walter R. Lambrecht, Comment on “Orthorhombic Intermediate State in the Zinc Blende to Rocksalt Transformation Path of SiC at High Pressure”, Phys. Rev. Lett. 88, 189601 (2002). Comment: J. M. Perez-Mato, M. Aroyo, C. Capillas, P. Blaha, and K. Schwarz, Comment on “Orthorhombic Intermediate State in the Zinc Blende to Rocksalt Transformation Path of SiC at High Pressure”, Phys. Rev. Lett. 90, 049603 (2003). Reply: Michele Catti, Catti Replies:, Phys. Rev. Lett. 88, 189602 (2002). Reply: Michele Catti, Cattie Replies:, Phys. Rev. Lett. 90, 049604 (2003). |
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