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

J Phys Condens Matter. 2009 Jun 17;21(24):245801. doi: 10.1088/0953-8984/21/24/245801. Epub 2009 May 26.

Abstract

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.