Multiscale modeling of the effective viscoplastic behavior of Mg$_2$SiO$_4$ wadsleyite: Bridging atomic and polycrystal scales

TL;DR

This paper develops a multiscale modeling approach to predict the viscoplastic behavior of Mg$_2$SiO$_4$ wadsleyite, linking atomic-scale dislocation mechanisms to polycrystal-scale responses under mantle conditions.

Contribution

It introduces a comprehensive multiscale framework combining atomistic, mean-field, and full-field models to accurately simulate wadsleyite's viscoplasticity at high pressure and temperature.

Findings

Model predictions agree with laboratory mechanical tests.

Effective viscosity of polycrystals can be rapidly evaluated.

Stress and strain localization are analyzed within microstructures.

Abstract

The viscoplastic behavior of polycrystalline Mg$_2$SiO$_4$ wadsleyite aggregates, a major high pressure phase of the mantle transition zone of the Earth (depth range: 410 -- 520 km), is obtained by properly bridging several scale transition models. At the very fine nanometric scale corresponding to the disloca-tion core structure, the behavior of thermally activated plastic slip is modeled for strain-rates relevant for laboratory experimental conditions, at high pressure and for a wide range of temperatures, based on the Peierls-Nabarro-Galerkin model. Corresponding single slip reference resolved shear stresses and associated constitutive equations are deduced from Orowan's equation in order to describe the average viscoplastic behavior at the grain scale, for the easiest slip systems. These data have been implemented in two grain-polycrystal scale transition models, a mean-field one (the recent Fully-Optimized Second-Order Viscoplastic Self-Consistent scheme of [44]) allowing rapid evaluation of the effective viscosity of polycrystalline aggregates , and a full-field (FFT based [45] [33]) method allowing investigating stress and strain-rate localization in typical microstructures and heterogeneous activation of slip systems within grains. Calculations have been performed at pressure and temperatures relevant for in-situ conditions. Results are in very good agreement with available mechanical tests conducted at strain-rates typical for laboratory experiments.