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

Journal Article · Wed Jun 17 00:00:00 EDT 2009 · Journal of Physics. Condensed matter, 21(24):Article Number: 123527

DOI:https://doi.org/10.1088/0953-8984/21/24/245801· OSTI ID:963197

Xiao, Haiyan J; Gao, Fei; Zu, Xiaotao T; Weber, William J

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.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 963197
• Report Number(s): PNNL-SA-66933; JCOMEL; KC0201020; TRN: US200917%%194
• Journal Information: Journal of Physics. Condensed matter, 21(24):Article Number: 123527, Vol. 21, Issue 24; ISSN 0953-8984
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CRYSTAL-PHASE TRANSFORMATIONS
SILICON CARBIDES
MOLECULAR DYNAMICS METHOD
CRYSTAL STRUCTURE
Phase transformation
Ab initio molecular dynamics
High-pressure
SiC