Ab initio molecular dynamics simulations are employed to study the atomistic mechanisms and pathways of high-pressure phase transformation in GaN and SiC. Our simulations bring a fundamental level of understanding of the wurtzite to rocksalt phase transformation that undergoes inhomogeneous displacements via a tetragonal atomic configuration, and suggest that the transition path may be independent of the presence of d electrons on the cation in GaN. The discrepancies between experimental and theoretical studies of transition paths are discussed.
Revised: June 22, 2009 |
Published: June 16, 2008
Citation
Xiao H.Y., F. Gao, L.M. Wang, X.T. Zu, Y. Zhang, and W.J. Weber. 2008.Structural Phase Transitions in High-Pressure Wurtzite to Rocksalt Phase in GaN and SiC.Applied Physics Letters 92, no. 24:Art. No. 241909.PNNL-SA-60561.doi:10.1063/1.2938724