Quigley, David and Probert, M. (2005) Phase behavior of a three-dimensional core-softened model system. Physical Review E, Vol.71 (No.6). 065701. doi:10.1103/PhysRevE.71.065701

Research output not available from this repository, contact author.

Request Changes to record.

Abstract

The phase behavior of a three-dimensional model substance interacting via a continuous core-softened pair potential is studied. A combination of thermodynamic integration and free-energy augmented metadynamics is employed to identify the ground state structure as simple hexagonal. A transition to close packing is predicted at high pressure. The melting line is traced, which when combined with the liquid-vapor line, allows the liquid to be studied over its entire thermodynamically stable range. We find no liquid anomalies in the range of pressures for which the vaporization transition exists. Our results therefore support suggestions that the anomalous behavior of such fluids is unique to the two-dimensional case.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics
Divisions:	Faculty of Science > Physics
Library of Congress Subject Headings (LCSH):	Phase transformations (Statistical physics), Molecular dynamics -- Computer simulation, Thermodynamics
Journal or Publication Title:	Physical Review E
Publisher:	American Physical Society
ISSN:	1539-3755
Official Date:	June 2005
Dates:	Date Event June 2005 Published
Volume:	Vol.71
Number:	No.6
Page Range:	065701
DOI:	10.1103/PhysRevE.71.065701
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

Request changes or add full text files to a record

Repository staff actions (login required)

View Item