Temperature-induced phase transitions in the rock-salt type SiC: a first-principles study.

The phase transitions in the rock-salt type SiC (1-SiC) under decompression are studied in the framework of first-principles molecular dynamics simulations up to room temperature. The transformation pathways were determined based on an analysis of the symmetry and phonon spectra of high-symmetry transient structures identified in the simulations. The plausible pathways of the transformation of1-SiC into the 3-, 2-, 4-, 12-SiC polytypes were suggested.