Ferroelasticity in MgSiO3 bridgmanite: Assessing the intrinsic structure and motion of (1¯10) twin walls with atomic-scale simulations. (November 2020)

• Record Type: Journal Article
• Authors: Hirel, Pierre; Carrez, Philippe; Cordier, Patrick
• Is Part Of: Scripta materialia. Number 188(2020)
• Page Start: 102
• Page End: 106
• Publication Date: 2020-11
• Subjects: Simulation -- Mechanical properties -- Crystal defects -- Silicates -- Twin boundaries; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2020.07.016
• Languages: English
• ISSNs: 1359-6462

Abstract

Graphical abstract: Abstract: Bridgmanite MgSiO3 with perovskite structure exhibits a ferroelastic behaviour via the motion of {110} twin walls. We use atomic-scale simulations to investigate the properties of ( 1 ¯ 10 ) twin walls in bridgmanite. We resolve their atomic structure and obtain the minimum energy path for their motion in a wide pressure range relevant to the Earth's lower mantle.