An adaptive algorithm for n-body field expansions
Weinberg, Martin D.
1998-05-28
New Monte Carlo method to compute the free energy of arbitrary solid phases. Application to the FCC and HCP phases of hard spheres 
Publisher
Date
1984
Description
We present a new method to compute the absolute free energy of arbitrary solid phases by Monte Carlo simulation. The method is based on the construction of a reversible path from the solid phase under consideration to an Einstein crystal with the same crystallographic structure. As an application of the method we have recomputed the free energy of the fcc hard-sphere solid at melting. Our results agree well with the single occupancy cell results of Hoover and Ree. The major source of error is the nature of the extrapolation procedure to the thermodynamic limit. We have also computed the free energy difference between hcp and fcc hard-sphere solids at densities close to melting. We find that this free energy difference is not significantly different from zero: –0.001
Subject
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Format
Identifier
Journal of chemical physics 81(7), 3188-3193 (1984)
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Downloaded 11 Oct 2004 to 145.18.129.130. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/copyright.jsp
Downloaded 11 Oct 2004 to 145.18.129.130. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/copyright.jsp
Downloaded 11 Oct 2004 to 145.18.129.130. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/copyright.jsp
Downloaded 11 Oct 2004 to 145.18.129.130. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/copyright.jsp
Downloaded 11 Oct 2004 to 145.18.129.130. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/copyright.jsp
Downloaded 11 Oct 2004 to 145.18.129.130. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/copyright.jsp
Downloaded 11 Oct 2004 to 145.18.129.130. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/copyright.jsp
Downloaded 11 Oct 2004 to 145.18.129.130. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/copyright.jsp
Downloaded 11 Oct 2004 to 145.18.129.130. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/copyright.jsp
Downloaded 11 Oct 2004 to 145.18.129.130. Redistribution subject to AIP license or copyright, see http://jcp.aip.org/jcp/copyright.jsp
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