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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

REFERENCES

1. Hoover, W. G., Hindmarsh, A. C. and Holian, B. L., J. Chem. Phys. 57, 1980 (1972).Google Scholar
2. Valleau, J. P. and Torrie, G. M., in Modern Theoretical Chemistry (eds. Berne, B. J.) (Publisher, New York, 1976).Google Scholar
3. Bennett, C. H., J. Comput. Phys. 22, 245 (1976).Google Scholar
4. Broughton, J. Q. and Li, X. P., Phys. Rev. B 35, 9120 (1987).Google Scholar
5. Frenkel, D. and Ladd, A. J. C., J. Chem. Phys. 81, 3188 (1984).Google Scholar
6. Phillpot, S. R. and Rickman, J. M., submitted to Phys. Rev. B.Google Scholar
7. See for example, Allen, M. P. and Tildesley, D. J., Computer Simulation of Liquids (Oxford Science Publications, Clarendon Press, Oxford, 1987).Google Scholar
8. Ferrenberg, A. M. and Swendsen, R. H., Phys. Rev. Lett. 61, 2635 (1988).Google Scholar
9. See for example, Reichl, L. E., A Modern Course in Statistical Physics 1–709 (University of Texas Press, Austin, 1980).Google Scholar
10. Lutsko, J. F., Wolf, D. and Yip, S., J. Chem. Phys. 88, 6525 (1988).Google Scholar
11. Wolf, D., Acta. Metall. 37, 1983 (1989).Google Scholar