Peierls potential and kink-pair mechanism in high-pressure MgSiO 3 perovskite: An atomic scale study - Archive ouverte HAL Access content directly
Journal Articles Physical Review B: Condensed Matter and Materials Physics (1998-2015) Year : 2016

Peierls potential and kink-pair mechanism in high-pressure MgSiO 3 perovskite: An atomic scale study

(1) , (1) , (1) , (2) , (1)
1
2

Abstract

The motion of [100](010) screw dislocations via a kink-pair mechanism is investigated in high-pressure MgSiO3 perovskite by means of atomistic calculations and an elastic interaction model for kink nucleation. Atomistic calculations based on the nudged elastic band method provide the Peierls potential, which is shown to be dynamically asymmetric and stress dependent. The elastic interaction model adjusted to match kink width computed atomistically, is used to evaluate the critical nucleation enthalpy. We demonstrate that the kink-pair mechanism in MgSiO3 perovskite is controlled by the nucleation of kinks along the [100] screw dislocation.

Dates and versions

cea-02383198 , version 1 (27-11-2019)

Identifiers

Cite

A. Kraych, Ph. Carrez, P. Hirel, E. Clouet, P. Cordier. Peierls potential and kink-pair mechanism in high-pressure MgSiO 3 perovskite: An atomic scale study. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2016, 93 (1), ⟨10.1103/PhysRevB.93.014103⟩. ⟨cea-02383198⟩
18 View
0 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More