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Progression of phase behavior for a sequence of model core-softened potentials
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Quigley, David and Probert, M. (2005) Progression of phase behavior for a sequence of model core-softened potentials. Physical Review E, Vol.72 (No.6). 061202. doi:10.1103/PhysRevE.72.061202 ISSN 1539-3755.
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Official URL: http://dx.doi.org/10.1103/PhysRevE.72.061202
Abstract
A series of phase diagrams is obtained in three dimensions for a smooth pair potential with an outer well and a repulsive inner shoulder. Condensed phase boundaries are located using free energy calculations. Liquid-vapor equilibria are obtained with multicanonical methods. As the depth of the outer well is increased, a simple-hexagonal to close-packed transition appears in the solid, leading to a discontinuity in the slope of the melting curve. For deeper wells the simple hexagonal melting temperature exhibits a maximum with respect to pressure. The onset of the predicted metastable isostructural transition is also studied.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Library of Congress Subject Headings (LCSH): | Monte Carlo method, Crystallography, Gibbs' free energy, Phase transformations (Statistical physics), Molecular dynamics -- Computer simulation | ||||
Journal or Publication Title: | Physical Review E | ||||
Publisher: | American Physical Society | ||||
ISSN: | 1539-3755 | ||||
Official Date: | December 2005 | ||||
Dates: |
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Volume: | Vol.72 | ||||
Number: | No.6 | ||||
Page Range: | 061202 | ||||
DOI: | 10.1103/PhysRevE.72.061202 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC) | ||||
Grant number: | R47769 (EPSRC) |
Data sourced from Thomson Reuters' Web of Knowledge
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