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Computer Simulation of Transformations in Solids

Rao, CNR and Yashonath, S (1987) Computer Simulation of Transformations in Solids. In: Journal of Solid State Chemistry, 68 (2). pp. 193-213.

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Abstract

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: Journal Article
Additional Information: Copyright of this article belongs to Elsevier.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 17 Jun 2008
Last Modified: 19 Sep 2010 04:46
URI: http://eprints.iisc.ernet.in/id/eprint/14475

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