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Effective Determination of Coexistence Curves using Reversible-Scaling Molecular Dynamics Simulations

Published online by Cambridge University Press:  21 March 2011

Maurice de Koning ,
Alex Antonelli  and
Sidney Yip
Maurice de Koning
Affiliation:
Department of Nuclear Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139-4307, U.S.A. Lawrence Livermore National Laboratory, University of California, Livermore, CA 94550-9234, U.S.A.
Alex Antonelli
Affiliation:
Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, Unicamp 13083-970, Campinas, São Paulo, Brazil
Sidney Yip
Affiliation:
Department of Nuclear Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139-4307, U.S.A.
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Abstract

We present a simulation technique that allows the calculation of a phase coexistence curve from a single nonequilibrium molecular dynamics (MD) simulation. The approach is based on the simultaneous simulation of two coexisting phases, each in its own computational cell, and the integration of the relevant Clausius-Clapeyron equation starting from a known coexistence point. As an illustration of the effectiveness of our approach we apply the method to explore the melting curve in the Lennard-Jones phase diagram.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 653: Symposium Z – Multiscale Modeling of Materials-2000 , 2000 , Z10.9.1
Copyright
Copyright © Materials Research Society 2001

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