| CaSO(4) and Its Pressure-Induced Phase Transitions. A Density Functional Theory Study. | |
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MedLine Citation:
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PMID: 22221013 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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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. |
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Authors:
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Lourdes Gracia; Armando Beltrán; Daniel Errandonea; Juan Andrés |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2011-12-19 |
Journal Detail:
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Title: Inorganic chemistry Volume: - ISSN: 1520-510X ISO Abbreviation: - Publication Date: 2011 Dec |
Date Detail:
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Created Date: 2012-1-6 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0366543 Medline TA: Inorg Chem Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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Departament Química Física i Analítica, Universitat Jaume I , 12071 Castelló de la Plana, Spain. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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