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Phases of vanadium under pressure investigated from first principles.
MedLine Citation:
PMID:  21694379     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
The existence and stability under pressure of three phases of vanadium are calculated from first principles. The phases are one body-centered cubic (bcc) and two rhombohedral phases (rh(u) and rh(l)), which have greater and lower α values than the primitive bcc rhombohedral cell. The bcc phase is shown in two ways to become unstable at 0.65 Mbar, in agreement with an observed phase transition, but in disagreement with previous higher estimates. The rh phases exist when the bcc phase is unstable, but the bcc phase stabilizes again at 3 Mbar, and the rh phases disappear. At 1.15 Mbar the rh(u) phase becomes and remains unstable and the rh(l) phase becomes the ground state up to 3 Mbar, where the rh(l) phase disappears and the bcc phase takes over. The theory gives four phase transitions among the phases over the pressure range from 0 to 3 Mbar; two of them are bcc to rh(u)-a low pressure (0.3 Mbar) thermodynamic transition found from Gibbs free energies being equal (not observed) and a higher pressure (0.65 Mbar) instability transition when the bcc phase becomes unstable (observed).
Authors:
S L Qiu; P M Marcus
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Publication Detail:
Type:  Journal Article     Date:  2008-06-04
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  20     ISSN:  0953-8984     ISO Abbreviation:  J Phys Condens Matter     Publication Date:  2008 Jul 
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:  275218     Citation Subset:  -    
Affiliation:
Department of Physics, Florida Atlantic University, Boca Raton, FL 33431-0991, USA.
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