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Open Access Continuous description of grain boundaries using crystal defectfields: the example of a {3 1 0}/[0 0 1] tilt boundary in MgO

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Continuum dislocation/generalized-disclination modelling of a MgO {3 1 0}/[0 0 1] tilt boundary is proposed by using an atomistic-to-continuum crossover method. Using the relaxed and un-relaxed atomic positions obtained from first-principles simulations, calculation of the displacement, distortion (strain and rotation), curvature and second-order distortion fields is performed in the boundary area. The dislocation and disclination density fields are used to smoothly describe the discontinuities in the displacement and rotation fields across the boundary. In addition, a generalized-disclination density tensor field is introduced to reflect shear and stretch discontinuities across the boundary. This continuous model provides new mechanical insights into the structure of MgO grain boundary, as well as a basis for coarse-grained representations of the polycrystalline structure.

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Keywords: ATOMISTIC SIMULATION; CONTINUUM MECHANICS; DISLOCATION; GENERALIZED DISCLINATION; GRAIN BOUNDARY; MGO

Document Type: Research Article

Publication date: 01 April 2017

This article was made available online on 13 February 2017 as a Fast Track article with title: "Continuous description of grain boundaries using crystal defect fields: the example of a {3 1 0}/[0 0 1] tilt boundary in MgO".

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  • The European Journal of Mineralogy publishes original papers, review articles and letters dealing with the mineralogical sciences s.l. These include primarily mineralogy, petrology, geochemistry, crystallography and ore deposits, as well as environmental, applied and technical mineralogy. Nevertheless, papers in any related field, including cultural heritage, will be considered.
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