Ab initio molecular dynamics simulation of a pressure induced zinc blende to rocksalt phase transition in SiC.

The high-pressure induced phase transformation from the zinc blende to rocksalt structure in SiC has been studied by the ab initio molecular dynamics method. The simulations showed that SiC passes through a tetragonal intermediate state before transforming to a monoclinic phase at 160 GPa. The mechanism for this phase transformation agrees well with recent ab initio MD simulations, in which the applied pressure was as high as ∼600 GPa, but in the present study the transformation occurs at much lower pressure.