Universität zu Köln

Sun, Xiao-Yu, Cordier, Patrick ORCID: 0000-0002-1883-2994, Taupin, Vincent, Fressengeas, Claude ORCID: 0000-0002-2436-6037 and Jahn, Sandro ORCID: 0000-0002-2137-8833 (2016). Continuous description of a grain boundary in forsterite from atomic scale simulations: the role of disclinations. Philos. Mag., 96 (17). S. 1757 - 1773. ABINGDON: TAYLOR & FRANCIS LTD. ISSN 1478-6443

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Abstract

We present continuous modelling at inter-atomic scale of a high-angle symmetric tilt boundary in forsterite. The model is grounded in periodic arrays of dislocation and disclination dipoles built on information gathered from discrete atomistic configurations generated by molecular dynamics simulations. The displacement, distortion (strain and rotation), curvature, dislocation and disclination density fields are determined in the boundary area using finite difference and interpolation techniques between atomic sites. The distortion fields of the O, Si and Mg sub-lattices are detailed to compare their roles in the accommodation of lattice incompatibility along the boundary. It is shown that the strain and curvature fields associated with the dislocation and disclination fields in the 'skeleton' O and Si sub-lattices accommodate the tilt incompatibility, whereas the elastic strain and rotation fields of the Mg sub-lattice are essentially compatible and induce stresses balancing the incompatibility stresses in the overall equilibrium.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Sun, Xiao-Yu UNSPECIFIED UNSPECIFIED UNSPECIFIED Cordier, Patrick UNSPECIFIED orcid.org/0000-0002-1883-2994 UNSPECIFIED Taupin, Vincent UNSPECIFIED UNSPECIFIED UNSPECIFIED Fressengeas, Claude UNSPECIFIED orcid.org/0000-0002-2436-6037 UNSPECIFIED Jahn, Sandro UNSPECIFIED orcid.org/0000-0002-2137-8833 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-289961
DOI:	10.1080/14786435.2016.1177232
Journal or Publication Title:	Philos. Mag.
Volume:	96
Number:	17
Page Range:	S. 1757 - 1773
Date:	2016
Publisher:	TAYLOR & FRANCIS LTD
Place of Publication:	ABINGDON
ISSN:	1478-6443
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language ELASTOPLASTIC THEORY; DISLOCATION; DEFORMATION; ENERGIES; DYNAMICS; MANTLE Multiple languages Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/28996