Atomistic-informed phase field modeling of magnesium twin growth by disconnections

TL;DR

This paper develops a phase field model informed by molecular dynamics to simulate magnesium twin growth via disconnections, capturing atomic-level details and matching experimental results.

Contribution

It introduces a novel atomistic-informed phase field approach for modeling disconnection-mediated twin growth in magnesium.

Findings

Model accurately predicts twin microstructure and growth kinetics.

Results align with molecular dynamics simulations and experimental observations.

Incorporates anisotropic interface mobility and energy for realistic simulations.

Abstract

The nucleation and propagation of disconnections play an essential role during twin growth. Atomistic methods can reveal such small structural features on twin facets and model their motion, yet are limited by the simulation length and time scales. Alternatively, mesoscale modeling approaches (such as the phase field method) address these constraints of atomistic simulations and can maintain atomic-level accuracy when integrated with atomic-level information. In this work, a phase field model is used to simulate the disconnection-mediated twinning, informed by molecular dynamics (MD) simulations. This work considers the specific case of the growth of $\{10\bar{1}2\}$ twin in magnesium. MD simulations are first conducted to obtain the orientation-dependent interface mobility and motion threshold, and to simulate twin embryo growth and collect facet velocities, which can be used for calibrating the continuum model. The phase field disconnections model, based on the principle of minimum dissipation potential, provides the theoretical framework. This model incorporates a nonconvex grain boundary energy, elasticity and shear coupling, and simulates disconnections as a natural emergence under the elastic driving force. The phase field model is further optimized by including the anisotropic interface mobility and motion threshold suggested by MD simulations. Results agree with MD simulations of twin embryo growth in the aspects of final twin thickness, twin shape, and twin size, as well as the kinetic behavior of twin boundaries and twin tips. The simulated twin microstructure is also consistent with experimental observations, demonstrating the fidelity of the model.