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Evaluation of Free Energy Differences Between Crystalline Phases Using the Lattice-Switch Monte Carlo Method

Published online by Cambridge University Press:  10 February 2011

G. J. Ackland ,
N. B. Wilding  and
A. D. Bruce
G. J. Ackland
Affiliation:
Department of Physics, The University of Edinburgh, James Clerk Maxwell Building, Kings Buildings, Mayfield Road, Edinburgh EH9 3JZ
N. B. Wilding
Affiliation:
Department of Physics, The University of Edinburgh, James Clerk Maxwell Building, Kings Buildings, Mayfield Road, Edinburgh EH9 3JZ
A. D. Bruce
Affiliation:
Department of Physics, The University of Edinburgh, James Clerk Maxwell Building, Kings Buildings, Mayfield Road, Edinburgh EH9 3JZ
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Abstract

A new method [1] of calculating the free energy difference between two crystalline structures is presented. The method involves a single simulation which repeatedly transforms the system between the two crystal phases. Since the configurations of both structures are sampled within a single Monte Carlo process, the difference between their free energies can be evaluated directly from the ratio of the measured probabilities of each. Compared with traditional techniques, the method is most advantageous when applied to highly anharmonic systems. To illustrate the method, an application to the free energy difference between the fee and hep structures of hard spheres is described.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 499: Symposium DD – High Pressure Materials Research , 1997 , 253
Copyright
Copyright © Materials Research Society 1998

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References

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