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Monte Carlo simulation of polytypes

Rao, CNR and Ramasesha, S (1977) Monte Carlo simulation of polytypes. In: Philosophical Magazine , 36 (4). pp. 827-833.

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Official URL: http://www.tandfonline.com/doi/abs/10.1080/1478643...


Based on the analogy between polytypes and spin-half Ising chains with competing short- and infinite-range interactions, a Monte Carlo simulation of polytypes has been attempted. A general double-layer mechanism connects different states of the polytype chain with about the same probability as the spin-flip mechanism in magnetic Ising chains. It has been possible to simulate various polytypes with periodicities extending up to 12 layers. The Monte Carlo method should be useful in testing different interaction models that may be proposed in the future to describe polytypism.

Item Type: Journal Article
Publication: Philosophical Magazine
Publisher: Taylor and Francis Group
Additional Information: Copyright of this article belongs to Taylor and Francis Group.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 23 Feb 2012 06:23
Last Modified: 23 Feb 2012 06:23
URI: http://eprints.iisc.ac.in/id/eprint/43186

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