Structural Phase Transitions in High-Pressure Wurtzite to Rocksalt Phase in GaN and SiC

Journal Article · Mon Jun 16 00:00:00 EDT 2008 · Applied Physics Letters, 92(24):Art. No. 241909

DOI:https://doi.org/10.1063/1.2938724· OSTI ID:936211

Xiao, H Y; Gao, Fei; Wang, Lumin M; Zu, Xiaotao T; Zhang, Yanwen; Weber, William J

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.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 936211
• Report Number(s): PNNL-SA-60561; APPLAB; KC0201020; TRN: US200818%%503
• Journal Information: Applied Physics Letters, 92(24):Art. No. 241909, Vol. 92, Issue 24; ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
GALLIUM NITRIDES
SILICON CARBIDES
PHASE TRANSFORMATIONS
MOLECULAR DYNAMICS METHOD
KINETICS
Ab initio molecular dynamics
high-pressure phase transformation
GaN
SiC