Atomic-scale properties of jogs along 1/2〈110〉{1¯10} edge dislocations in MgO. (May 2020)

• Record Type: Journal Article
• Authors: Zhai, Jian-Hui; Hirel, Pierre; Carrez, Philippe
• Is Part Of: Scripta materialia. Number 181(2020)
• Page Start: 66
• Page End: 69
• Publication Date: 2020-05
• Subjects: Binary oxides -- Creep -- Dislocation -- Jog -- Modeling; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2020.02.013
• Languages: English
• ISSNs: 1359-6462

Abstract

Graphical abstract: Abstract: We report atomic-scale simulations of the structure and formation energies of jog pairs on 1 / 2 〈 110 〉 { 1 ¯ 10 } edge dislocations in magnesium oxide (MgO). The atomic configurations of elementary jogs of height 1 / 4 [ 1 ¯ 10 ] and super-jogs of height 1 / 2 [ 1 ¯ 10 ] 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.