The high-pressure induced phase transformation from the zinc blende to rocksalt structure in SiC has been studied by ab initio molecular dynamics. The simulations show that SiC passes through tetragonal and then monoclinic intermediate states before finally forming the rock salt structure 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. It is found that the phase transition has to overcome an energy barrier of 0.44 eV/pair.
Revised: August 19, 2009 |
Published: June 17, 2009
Citation
Xiao H.J., F. Gao, X.T. Zu, and W.J. Weber. 2009.Ab initio molecular dynamics simulation of pressure-induced zinc blende to rocksalt phase transition in SiC.Journal of Physics: Condensed Matter 21, no. 24:Article Number: 123527.PNNL-SA-66933.