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A Monte Carlo study of crystal structure transformations

Yashonath, S and Rao, CNR (1985) A Monte Carlo study of crystal structure transformations. In: Molecular Physics, 54 (1). pp. 245-251.

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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.

Item Type: Journal Article
Publication: Molecular Physics
Publisher: Taylor and Francis Group
Additional Information: Copy right of this article belongs to Taylor and Francis Group.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 27 Nov 2009 09:11
Last Modified: 27 Nov 2009 09:11
URI: http://eprints.iisc.ac.in/id/eprint/22036

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