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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Abstract
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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