Monte Carlo Simulation of the Crystal to Plastic Crystal Transition in Carbon Tetrachloride

Yashonath, S and Rao, CNR (1985) Monte Carlo Simulation of the Crystal to Plastic Crystal Transition in Carbon Tetrachloride. In: Chemical Physics Letters, 119 (1). pp. 22-28.

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Abstract

The Metropolis Monte Carlo method in the isothermal isobaric ensemble has been extended to enable study of phase ransitions in molecular systems, and used to investigate the transition from the crystalline to the orientationally disordered (plastic-crystalline) phase of carbon etrachloride. The problem of rotation of the cell has been examined. The radial distribution functions, displays of the molecular arrangements in the crystal, and the cosine of the angle between the molecular $C_3$ axis and the crystallographic [101] direction show clear evidence for he existence of a transition around the temperature expected from experiments.

Item Type:	Journal Article
Publication:	Chemical Physics Letters
Publisher:	Elsevier
Additional Information:	Copyright of this article belongs to Elsevier.
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	21 Jul 2008
Last Modified:	19 Sep 2010 04:47
URI:	http://eprints.iisc.ac.in/id/eprint/15127

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