Document Detail

CaSO(4) and Its Pressure-Induced Phase Transitions. A Density Functional Theory Study.
MedLine Citation:
PMID:  22221013     Owner:  NLM     Status:  Publisher    
Theoretical investigations concerning possible calcium sulfate, CaSO(4), high-pressure polymorphs have been carried out. Total-energy calculations and geometry optimizations have been performed by using density functional theory at the B3LYP level for all crystal structures considered. The following sequence of pressure-driven structural transitions has been found: anhydrite, Cmcm (in parentheses the transition pressure) → monazite-type, P2(1)/n (5 GPa) → barite-type, Pnma (8 GPa), and scheelite-type, I4(1)/a (8 GPa). The equation of state of the different polymorphs is determined, while their corresponding vibrational properties have been calculated and compared with previous theoretical results and experimental data.
Lourdes Gracia; Armando Beltrán; Daniel Errandonea; Juan Andrés
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2011-12-19
Journal Detail:
Title:  Inorganic chemistry     Volume:  -     ISSN:  1520-510X     ISO Abbreviation:  -     Publication Date:  2011 Dec 
Date Detail:
Created Date:  2012-1-6     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0366543     Medline TA:  Inorg Chem     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Departament Química Física i Analítica, Universitat Jaume I , 12071 Castelló de la Plana, Spain.
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