A Monte Carlo study of crystal structure transformations

Yashonath, S. ; Rao, C. N. R. (1985) A Monte Carlo study of crystal structure transformations Molecular Physics, 54 (1). pp. 245-251. ISSN 0026-8976

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Related URL: http://dx.doi.org/10.1080/00268978500100201


The Metropolis algorithm has been generalized to allow for the variation of shape and size of the MC cell. A calculation using different potentials illustrates how the generalized method can be used for the study of crystal structure transformations. A restricted MC integration in the nine dimensional space of the cell components also leads to the stable structure for the Lennard-Jones potential.

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