Skip to Main content Skip to Navigation
Journal articles

Systematic theoretical study of [001] symmetric tilt grain boundaries in MgO from 0 to 120 GPa

Abstract : The properties of [001] symmetric tilt grain boundaries (STGBs) in magnesium oxide are investigated systematically with atomic-scale simulations. Their formation energies, atomic structures, and excess volumes are computed. STGBs are found to prefer a symmetric configuration, except for tilt angles larger than 67.4°, where the decomposition of the STGBs into ½[110] dislocations is preferred. Then, the effects of pressure are investigated from 30 up to 120 GPa, a pressure range relevant to the Earth’s lower mantle. Pressure is found to change the atomic configuration of all investigated GBs, sometimes several times as pressure increases. We also find that these changes are irreversible, the GBs retaining their high-pressure configuration even after pressure is released. Implications for the deformation of ferropericlase in the conditions of the Earth’s lower mantle are discussed.
Document type :
Journal articles
Complete list of metadata

Cited literature [48 references]  Display  Hide  Download
Contributor : Lilloa Université de Lille <>
Submitted on : Friday, April 5, 2019 - 2:02:02 PM
Last modification on : Thursday, January 7, 2021 - 4:19:13 PM
Long-term archiving on: : Saturday, July 6, 2019 - 2:06:12 PM


Publication funded by an institution


Distributed under a Creative Commons Attribution 4.0 International License




Pierre Hirel, Gabriel Franck Bouobda Moladje, Philippe Carrez, Patrick Cordier. Systematic theoretical study of [001] symmetric tilt grain boundaries in MgO from 0 to 120 GPa. Physics and Chemistry of Minerals, Springer Verlag, 2019, 46 (1), pp.37-49. ⟨10.1007/s00269-018-0985-7⟩. ⟨hal-02091113⟩



Record views


Files downloads