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Calculation of Free Energy from the Internal-Energy Distribution Function

Published online by Cambridge University Press:  16 February 2011

S. R. Phillpot  and
J. M. Rickman
S. R. Phillpot
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439
J. M. Rickman
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 211
Copyright
Copyright © Materials Research Society 1990

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References

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