Document Detail

Ab initio molecular dynamics simulation of a pressure induced zinc blende to rocksalt phase transition in SiC.
MedLine Citation:
PMID:  21693956     Owner:  NLM     Status:  In-Data-Review    
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.
H Y Xiao; Fei Gao; X T Zu; W J Weber
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Publication Detail:
Type:  Journal Article     Date:  2009-05-26
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  21     ISSN:  0953-8984     ISO Abbreviation:  J Phys Condens Matter     Publication Date:  2009 Jun 
Date Detail:
Created Date:  2011-06-22     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  England    
Other Details:
Languages:  eng     Pagination:  245801     Citation Subset:  -    
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, People's Republic of China.
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