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A molecular dynamics simulation study of the effects of defects on the transformation pressure of polymorphic phase transformations

Devani, S and Anwar, J (1996) A molecular dynamics simulation study of the effects of defects on the transformation pressure of polymorphic phase transformations. Journal of Chemical Physics, 105 (8). pp. 3215-3218. ISSN 0021-9606

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Abstract

The effect of defects (in the form of vacancies) on the transformation pressure of the Fm3m-Pm3m phase transition of KCl has been examined using molecular dynamics simulations. The simulated transformation has been found to be reversible, exhibiting a large hysteresis. Vacancy defects were systematically introduced into the crystal structure of the parent phase, and then a series of simulations using the Parrinello-Rahman method were performed to elucidate the transformation pressure. With an increase in the density of the defects, the hysteresis decreases. These results are entirely consistent with the observed behavior. (C) 1996 American Institute of Physics.

Item Type: Article
Journal or Publication Title: Journal of Chemical Physics
Uncontrolled Keywords: MOLECULAR DYNAMICS CALCULATIONS ; PRESSURE EFFECTS ; COMPUTERIZED SIMULATION ; POTASSIUM CHLORIDES ; CRYSTAL DEFECTS ; VACANCIES ; PHASE TRANSFORMATIONS ; CRYSTAL STRUCTURE
Subjects:
Departments:
ID Code: 62210
Deposited By: ep_importer_pure
Deposited On: 12 Feb 2013 15:45
Refereed?: Yes
Published?: Published
Last Modified: 24 Nov 2017 05:04
Identification Number:
URI: http://eprints.lancs.ac.uk/id/eprint/62210

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