Stochastic model and kinetic Monte Carlo simulation of solute interactions with stationary and moving grain boundaries. II. Application to two-dimensional systems

TL;DR

This paper extends a stochastic model of solute interactions with grain boundaries from 1D to 2D, predicting roughening transitions and analyzing their effects on grain boundary dynamics and solute drag.

Contribution

It introduces a 2D model for grain boundary interactions that captures roughening transitions and their influence on boundary mobility and solute effects.

Findings

Prediction of a grain boundary roughening transition in 2D.

Reversible dynamic roughening in moving grain boundaries.

Comparison with classical models and previous simulations.

Abstract

In Part I of this work, we proposed a stochastic model describing solute interactions with stationary and moving grain boundaries (GBs) and applied it to planar GBs in 1D systems. The model reproduces nonlinear GB dynamics, solute saturation in the segregation atmosphere, and all basic features of the solute drag effect. Part II of this work extends the model to 2D GBs represented by solid-on-solid interfaces. The model predicts a GB roughening transition in stationary GBs and reversible dynamic roughening in moving GBs. The impacts of the GB roughening on GB migration mechanisms, GB mobility, and the solute drag are studied in detail. The threshold effect in GB dynamics is explained by the dynamic roughening transition, which is amplified in the presence of solute segregation. The simulation results are compared with the classical models by Cahn and L\"ucke-St\"uwe and previous computer simulations.