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Calculation of Free Energy from the Internal-Energy Distribution Function

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Abstract

We outline a new method for the calculation of free energies from a cumulant analysis of the internal-energy distribution function obtained from a Monte-Carlo simulation. The new methodology is validated by comparing the free energy calculated for a perfect crystal from this approach with the free energy calculated by a temperature integration scheme. By comparing the two methods for an inhomogeneous system containing grain boundaries, we investigate the effects of the local-strain distribution on the free energy; for the superlattice of twist grain boundaries studied here, the effects are found to be small.

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Acknowledgements

We are happy to acknowledge many useful conversations with J. A. Jaszczak, J. Viials and D. Wolf. We are grateful for access to the computing facility at the Magnetic Fusion Computational Center at Livermore, CA and to the Electron Microscopy Center at Argonne and the support of N. J. Zaluzec. The effort of SRP was supported by US Department of Energy BES-Materials Science under Contract No. W-31-109-Eng-38 and the effort of JMR was supported by the Office of Naval Research under Contract No. N00014-88-F-0019.

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Authors and Affiliations

  1. Materials Science Division, Argonne National Laboratory, Argonne, IL, 60439, USA

    S. R. Phillpot & J. M. Rickman

Authors
  1. S. R. Phillpot
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  2. J. M. Rickman
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Phillpot, S.R., Rickman, J.M. Calculation of Free Energy from the Internal-Energy Distribution Function. MRS Online Proceedings Library 193, 211–217 (1990). https://doi.org/10.1557/PROC-193-211

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