Atomistic simulations of ½<110> screw dislocation core in magnesium oxide - Université de Lille
Article Dans Une Revue Computational Materials Science Année : 2015

Atomistic simulations of ½<110> screw dislocation core in magnesium oxide

Julien Godet

Résumé

Atomistic calculations of the ½〈1 1 0〉 screw dislocation core structure in MgO have been carried out showing the influence of high pressure (up to 100 GPa) on the core spreading. Calculations rely on a periodic arrangement of dislocation quadrupoles. Comparison between first principles and pairwise potential simulations show a remarkable agreement. Our results confirm that the dislocation core evolves from a spreading in {1 1 0} (at low pressure) to a narrower configuration spread in {1 0 0} as pressure increases. The periodic dipole method enables us also to record the pressure induced core energy variations.
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hal-02545016 , version 1 (16-04-2020)

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Philippe Carrez, Julien Godet, Patrick Cordier. Atomistic simulations of ½<110> screw dislocation core in magnesium oxide. Computational Materials Science, 2015, Computational Materials Science, 103, pp.250-255. ⟨10.1016/j.commatsci.2014.10.019⟩. ⟨hal-02545016⟩
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