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Continuous description of grain boundaries using crystal defect fields; the example of a {3 1 0}/[0 0 1] tilt boundary in MgO

Xiao-Yu Sun, Patrick Cordier, Vincent Taupin, Claude Fressengeas and Bijaya B. Karki
Continuous description of grain boundaries using crystal defect fields; the example of a {3 1 0}/[0 0 1] tilt boundary in MgO
European Journal of Mineralogy (May 2017) 29 (2): 155-165

Abstract

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.


ISSN: 0935-1221
EISSN: 1617-4011
Serial Title: European Journal of Mineralogy
Serial Volume: 29
Serial Issue: 2
Title: Continuous description of grain boundaries using crystal defect fields; the example of a {3 1 0}/[0 0 1] tilt boundary in MgO
Affiliation: Universite Lille I, Unite Materiaux et Transformations, Villeneuve d'Ascq, France
Pages: 155-165
Published: 201705
Text Language: English
Publisher: Schweizerbart'sche Verlagsbuchhandlung (Naegele u. Obermiller), Stuttgart, Germany
References: 31
Accession Number: 2017-075914
Categories: Mineralogy of non-silicates
Document Type: Serial
Bibliographic Level: Analytic
Illustration Description: illus.
Secondary Affiliation: Universite de Lorraine, FRA, FranceLouisiana State University, USA, United States
Country of Publication: Germany
Secondary Affiliation: GeoRef, Copyright 2017, American Geosciences Institute. Abstract, copyright, Schweizerbart'sche Verlagsbuchhandlung. Reference includes data from GeoScienceWorld, Alexandria, VA, United States
Update Code: 201740
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