An ongoing problem in the study of a classical many-body system is the characterization of its equilibrium behaviour by theory or numerical simulation. For purely repulsive particles, locating the melting line in the pressure–temperature plane can be especially hard if the interparticle potential has a softened core or contains some adjustable parameters. A method is hereby presented that yields reliable melting-curve topologies with negligible computational effort. It is obtained by combining the Lindemann melting criterion with a description of the solid phase as an elastic continuum. A number of examples are given in order to illustrate the scope of the method and possible shortcomings. For a two-body repulsion of Gaussian shape, the outcome of the present approach compares favourably with the more accurate but also more computationally demanding self-consistent harmonic approximation.

On the accuracy of the melting curves drawn from modelling a solid as an elastic medium

PRESTIPINO GIARRITTA, Santi
2012-01-01

Abstract

An ongoing problem in the study of a classical many-body system is the characterization of its equilibrium behaviour by theory or numerical simulation. For purely repulsive particles, locating the melting line in the pressure–temperature plane can be especially hard if the interparticle potential has a softened core or contains some adjustable parameters. A method is hereby presented that yields reliable melting-curve topologies with negligible computational effort. It is obtained by combining the Lindemann melting criterion with a description of the solid phase as an elastic continuum. A number of examples are given in order to illustrate the scope of the method and possible shortcomings. For a two-body repulsion of Gaussian shape, the outcome of the present approach compares favourably with the more accurate but also more computationally demanding self-consistent harmonic approximation.
2012
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11570/1942215
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