Computer simulation of polytypes

Uppal, MK and Ramasesha, S and Rao, CNR (1980) Computer simulation of polytypes. In: Acta Crystallographica Section A Crystal Physics, Diffraction, Theoretical and General Crystallography, 36 (3). pp. 356-361.

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Abstract

Polytypes have been simulated, treating them as analogues of a one-dimensional spin-half Ising chain with competing short-range and infinite-range interactions. Short-range interactions are treated as random variables to approximate conditions of growth from melt as well as from vapour. Besides ordered polytypes up to 12R, short stretches of long-period polytypes (up to 33R) have been observed. Such long-period sequences could be of significance in the context of Frank's theory of polytypism. The form of short-range interactions employed in the study has been justified by carrying out model potential calculations.

Item Type:	Journal Article
Publication:	Acta Crystallographica Section A Crystal Physics, Diffraction, Theoretical and General Crystallography
Publisher:	International Union of Crystallography
Additional Information:	Copyright of this article belongs to International Union of Crystallography .
Department/Centre:	Division of Biological Sciences > Molecular Biophysics Unit
Date Deposited:	04 Aug 2009 03:23
Last Modified:	19 Sep 2010 05:39
URI:	http://eprints.iisc.ac.in/id/eprint/21991

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