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Issue 17, 2005
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Atomic scale modelling of the cores of dislocations in complex materials part 2: applications

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Abstract

In an accompanying article, we have described a methodology for the simulation of dislocations in structurally complex materials. We illustrate the applicability of this method through studies of screw dislocations in a structurally simple ionic ceramic (MgO), a molecular ionic mineral (forsterite, Mg2SiO4), a semi-ionic zeolite (siliceous zeolite A) and a covalent molecular crystalline material (the pharmaceutical, orthorhombic paracetamol-II). We focus on the extent of relaxation and the structure of the dislocation cores and comment on similarities and points of disparity between these materials. It is found that the magnitude of the relaxation varies from material to material and does not simply correlate with the magnitude of the principal elastic constants in an easily predictable fashion, or with the size of the cohesive lattice energy or length of the Burgers vector, which emphasises the need to model the non-linear forces and atomic structure of the core.

Graphical abstract: Atomic scale modelling of the cores of dislocations in complex materials part 2: applications

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Publication details

The article was received on 22 Apr 2005, accepted on 06 Jul 2005 and first published on 03 Aug 2005


Article type: Paper
DOI: 10.1039/B505716G
Citation: Phys. Chem. Chem. Phys., 2005,7, 3235-3242
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    Atomic scale modelling of the cores of dislocations in complex materials part 2: applications

    A. M. Walker, J. D. Gale, B. Slater and K. Wright, Phys. Chem. Chem. Phys., 2005, 7, 3235
    DOI: 10.1039/B505716G

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