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Atomic-scale models of dislocation cores in minerals: progress and prospects

Published online by Cambridge University Press:  05 July 2018

A. M. Walker*
Department of Earth Sciences, University College London, Gower Street, London, WC1E 6BT, UK
P. Carrez
Unité Matériaux et Transformations, UMR 8207 CNRS-Université Lille 1, Univ Lille Nord de France, F-59655 Villeneuve d'Ascq, France
P. Cordier
Unité Matériaux et Transformations, UMR 8207 CNRS-Université Lille 1, Univ Lille Nord de France, F-59655 Villeneuve d'Ascq, France


Recent advances in computer simulation at the atomic scale have made it possible to probe the structure and behaviour of the cores of dislocations in minerals. Such simulation offers the possibility to understand and predict the dislocation-mediated properties of minerals such as mechanisms of plastic deformation, pipe diffusion and crystal growth. In this review the three major methods available for the simulation of dislocation cores are described and compared. The methods are: (1) cluster-based models which combine continuum elastic theory of the extended crystal with an atomistic model of the core; (2) dipole models which seek to cancel the long-range elastic displacement caused by the dislocation by arranging for the simulation to contain several dislocations with zero net Burgers vector, thus allowing a fully periodic super-cell calculation; and (3) the Peierls-Nabarro approach which attempts to recast the problem so that it can be solved using only continuum-based methods, but parameterizes the model using results from atomic-scale calculations. The strengths of these methods are compared and illustrated by some of the recent studies of dislocations in mantle silicate minerals. Some of the unresolved problems in the field are discussed.

Copyright © The Mineralogical Society of Great Britain and Ireland 2010

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