Phase field dislocation dynamics formulation coupled with Fourier based micromechanics solver and its application to grain boundary-dislocation interactions

TL;DR

This paper introduces a novel phase field dislocation dynamics model coupled with a Fourier-based micromechanics solver, enabling detailed simulation of grain boundary-dislocation interactions validated against molecular dynamics.

Contribution

It presents a new coupled formulation that integrates micromechanical solvers with phase field dislocation dynamics, specifically modeling grain boundary effects from molecular statics data.

Findings

Accurate modeling of grain boundary-dislocation interactions.

Good agreement with molecular dynamics simulations.

Effective simulation of screw dislocation interactions with grain boundaries.

Abstract

A new phase field dislocation dynamics formulation is presented, which couples micromechanical solvers and the time-dependent Ginzburg-Landau equation. Grain boundary (GB)-dislocation interactions are studied by describing GBs as inclusions. Grain boundary properties are computed from Molecular Statics simulations and an additional contribution to the total energy that takes into account the GB energy is considered in the calculations. Interaction of a screw dislocation with minimum energy and metastable states of low and high angle $\langle$110$\rangle$ symmetric tilt grain boundaries are studied. We show good agreement between predictions from our phase field dislocation dynamics formulation and molecular dynamics simulations of grain boundary-dislocation interactions.