Computer simulation of polytypes

Uppal, M. K. ; Ramasesha, S. ; Rao, C. N. R. (1980) Computer simulation of polytypes Acta Crystallographica Section A, 36 . pp. 356-361. ISSN 0108-7673

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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.

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