Progression of phase behavior for a sequence of model core-softened potentials

D Quigley; M I J Probert

doi:10.1103/PhysRevE.72.061202

Progression of phase behavior for a sequence of model core-softened potentials

D Quigley, M I J Probert

Physics

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Article number	061202
Pages (from-to)	-
Number of pages	10
Journal	Physical Review E
Volume	72
Issue number	6
DOIs	https://doi.org/10.1103/PhysRevE.72.061202
Publication status	Published - Dec 2005

Keywords

MONTE-CARLO METHOD
CRYSTALLINE SOLIDS
FREE-ENERGY
LIQUID
TRANSITION
SIMULATIONS
WATER
TEMPERATURE
DYNAMICS
SYSTEMS

Access to Document

10.1103/PhysRevE.72.061202

http://dx.doi.org/10.1103/PhysRevE.72.061202

Cite this

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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.",

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AB - 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.

KW - MONTE-CARLO METHOD

KW - CRYSTALLINE SOLIDS

KW - FREE-ENERGY

KW - LIQUID

KW - TRANSITION

KW - SIMULATIONS

KW - WATER

KW - TEMPERATURE

KW - DYNAMICS

KW - SYSTEMS

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SP - -

JO - Physical Review E

JF - Physical Review E

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