Computer simulation of transformations in solids

Rao, C. N. R. ; Yashonath, S. (1987) Computer simulation of transformations in solids Journal of Solid State Chemistry, 68 (2). pp. 193-213. ISSN 0022-4596

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Recent developments in molecular dynamics (MD) and Monte Carlo (MC) methods enable us to fruitfully investigate transformations in solids by employing appropriate potentials. The possibility of varying both the volume and the shape of the simulation cell in these simulation techniques is especially noteworthy. In this article we briefly describe some of the highlights of the recent MD and MC methods and show how they are useful in the study of transitions in monatomic solids, ionic solids, molecular solids (especially orientationally disordered solids), and glasses. The availability of reliable pair potentials will undoubtedly make these methods more and more useful for studying various aspects of condensed matter in the years to come.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
ID Code:41903
Deposited On:31 May 2011 12:50
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