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Dispersion interactions and vibrational effects in ice as a function of pressure: a first principles study.
MedLine Citation:
PMID:  22463422     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
We present a first principles theoretical framework that accurately accounts for several properties of ice, over a wide pressure range. In particular, we show that, by using a recently developed nonlocal van der Waals functional and by taking into account hydrogen zero point motion, one can properly describe the zero temperature equation of state, the vibrational spectra, and the dielectric properties of ice at low pressure and of ice VIII, a stable phase between 2 and 60 GPa. While semilocal density functionals yield a transition pressure from ice XI to VIII that is overestimated by almost an order of magnitude, we find good agreement with experiments when dispersion forces are taken into account. Zero point energy contributions do not alter the computed transition pressure, but they affect structural properties, including equilibrium volumes and bulk moduli.
Authors:
Eamonn D Murray; Giulia Galli
Publication Detail:
Type:  Journal Article     Date:  2012-03-05
Journal Detail:
Title:  Physical review letters     Volume:  108     ISSN:  1079-7114     ISO Abbreviation:  Phys. Rev. Lett.     Publication Date:  2012 Mar 
Date Detail:
Created Date:  2012-04-02     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0401141     Medline TA:  Phys Rev Lett     Country:  United States    
Other Details:
Languages:  eng     Pagination:  105502     Citation Subset:  IM    
Affiliation:
Department of Chemistry, University of California, Davis, California 95616, USA.
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