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Atomic-scale properties of jogs along 1/2〈110〉{1¯10} edge dislocations in MgO

Abstract : We report atomic-scale simulations of the structure and formation energies of jog pairs on edge dislocations in magnesium oxide (MgO). The atomic configurations of elementary jogs of height and super-jogs of height are fully characterized showing that stable jogs spread in {111}. Besides, our simulations confirm that elementary jogs carry an electric charge ± q/2 where q is the charge of a Mg ion, while super-jogs are charge-neutral. The computation of the formation energy reveals the predominance of charged elementary jogs. This offers new insight into the mechanisms for dislocation climb in MgO.
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https://hal.univ-lille.fr/hal-02491770
Contributeur : Lilloa Université de Lille <>
Soumis le : mercredi 26 février 2020 - 13:02:58
Dernière modification le : mercredi 27 mai 2020 - 00:34:02

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Jian-Hui Zhai, Pierre Hirel, Philippe Carrez. Atomic-scale properties of jogs along 1/2〈110〉{1¯10} edge dislocations in MgO. Scripta Materialia, 2020, Scripta Materialia, 181, pp.66-69. ⟨10.1016/j.scriptamat.2020.02.013⟩. ⟨hal-02491770⟩

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