Monte Carlo simulation of the crystal to plastic crystal transition in carbon tetrachloride

Yashonath, S. ; Rao, C. N. R. (1985) Monte Carlo simulation of the crystal to plastic crystal transition in carbon tetrachloride Chemical Physics Letters, 119 (1). pp. 22-28. ISSN 0009-2614

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Official URL: http://linkinghub.elsevier.com/retrieve/pii/000926...

Related URL: http://dx.doi.org/10.1016/0009-2614(85)85413-0

Abstract

The Metropolis Monte Carlo method in the isothermal isobaric ensemble has been extended to enable study of phase transitions in molecular systems, and used to investigate the transition from the crystalline to the orientationally disordered (plastic-crystalline) phase of carbon tetrachloride. 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 C3 axis and the crystallographic [101] direction show clear evidence for the existence of a transition around the temperature expected from experiments.

Item Type:Article
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ID Code:42239
Deposited On:02 Jun 2011 07:18
Last Modified:07 Oct 2011 18:51

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