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The dependence on structure of the projected vibrational density of states of various phases of ice as calculated by ab initio methods

Jenkins, S and Morrison, I 2001, 'The dependence on structure of the projected vibrational density of states of various phases of ice as calculated by ab initio methods' , Journal of Physics: Condensed Matter, 13 (41) , pp. 9207-9229.

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Abstract

We determine the structural data of seven of the polymorphs of ice (ice Ih, ice Ic, ice IX, ice II, ice VI, ice VII and ice VIII) from ab initio calculations. The dynamical properties have been analysed within the harmonic approximation via a finite-difference evaluation of dynamical matrices from atomic forces. Supercells are used to model the various ordered and disordered phases considered. Calculations are done at zero pressure in order to compare directly with neutron scattering studies performed on recovered phases. The normal modes are resolved into projections chosen to display their intra- and inter-molecular character. Further projections are performed for ice VI, ice VII and ice VIII to probe the interactions between sub-lattices. Trends in the dynamical results are discussed in terms of changes in the structural complexity of the various phases considered.

Item Type: Article
Themes: Subjects / Themes > Q Science > QC Physics
Subjects outside of the University Themes
Schools: Schools > School of Computing, Science and Engineering
Schools > School of Computing, Science and Engineering > Salford Innovation Research Centre (SIRC)
Journal or Publication Title: Journal of Physics: Condensed Matter
Publisher: Institute of Physics
Refereed: Yes
ISSN: 1361648X
Depositing User: H Kenna
Date Deposited: 23 Aug 2007 09:52
Last Modified: 01 Dec 2015 00:03
URI: http://usir.salford.ac.uk/id/eprint/323

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