Dislocation Modelling in Mg2SiO4 Forsterite: an atomic scale study based on the THB1 potential

Mahendran, Srinivasan and Carrez, Philippe and Groh, Sebastien and Cordier, Patrick. (2017) Dislocation Modelling in Mg2SiO4 Forsterite: an atomic scale study based on the THB1 potential. Modelling and Simulation in Materials Science and Engineering, 25 (5). 054002.

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Official URL: http://edoc.unibas.ch/55252/

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Knowledge of the deformation mechanisms of (Mg,Fe)(2)SiO4 olivine is important for the understanding of flow and seismic anisotropy in the Earth's upper mantle. We report here a numerical modelling at the atomic scale of dislocation structures and slip system properties in Mg2SiO4 forsterite. Our study focuses on screw dislocations of [100] and [001] Burgers vectors. Computations are performed using the so-called THB1 empirical potential set for Mg2SiO4. Results of dislocation core structures highlight the primary importance of the (010) plane for [100] slip dislocations. For [001] dislocations, we confirm the occurrence of a stable narrow core that evolves into transient planar configurations to glide in (100) and (010). Such configurations suggest a locking-unlocking mechanism.
Faculties and Departments:03 Faculty of Medicine > Departement Biomedical Engineering > Imaging and Computational Modelling > Center for medical Image Analysis & Navigation (Cattin)
UniBasel Contributors:Groh, Sebastien
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:IOP Publishing
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:09 Oct 2017 14:32
Deposited On:09 Oct 2017 14:32

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