title: Ab initio molecular dynamics simulation of a pressure induced zinc blende to rocksalt phase transition in SiC.
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.
authors.affiliation: Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, People's Republic of China.
authors.forename: H Y
authors.initials: HY
authors.lastname: Xiao
authors.forename: Fei
authors.initials: F
authors.lastname: Gao
authors.forename: X T
authors.initials: XT
authors.lastname: Zu
authors.forename: W J
authors.initials: WJ
authors.lastname: Weber