Document Detail

Thermodynamically stable phases of carbon at multiterapascal pressures.
MedLine Citation:
PMID:  22400866     Owner:  NLM     Status:  In-Data-Review    
Phases of carbon are studied up to pressures of 1 petapascal (PPa) using first-principles density-functional-theory methods and a structure searching algorithm. Our extensive search over the potential energy surface supports the sequence of transitions diamond→BC8→simple cubic under increasing pressure found in previous theoretical studies. At higher pressures we predict a soft-phonon driven transition to a simple hexagonal structure at 6.4 terapascals (TPa), and further transitions to the face centered cubic electride structure at 21 TPa, a double hexagonal close packed structure at 270 TPa, and the body centered cubic structure at 650 TPa.
Miguel Martinez-Canales; Chris J Pickard; Richard J Needs
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Publication Detail:
Type:  Journal Article     Date:  2012-01-26
Journal Detail:
Title:  Physical review letters     Volume:  108     ISSN:  1079-7114     ISO Abbreviation:  Phys. Rev. Lett.     Publication Date:  2012 Jan 
Date Detail:
Created Date:  2012-03-09     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0401141     Medline TA:  Phys Rev Lett     Country:  United States    
Other Details:
Languages:  eng     Pagination:  045704     Citation Subset:  IM    
Department of Physics & Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom.
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