Stochastic model and kinetic Monte Carlo simulation of solute interactions with stationary and moving grain boundaries. I. Model formulation and application to one-dimensional systems

TL;DR

This paper introduces a stochastic model and kinetic Monte Carlo simulations to describe solute interactions with moving grain boundaries, capturing nonlinear dynamics, saturation, and breakaway phenomena in one-dimensional systems.

Contribution

It presents a novel stochastic model for solute drag on grain boundaries and demonstrates its effectiveness through kinetic Monte Carlo simulations, challenging classical scaling predictions.

Findings

Model reproduces solute drag features including maximum force at critical velocity.

Simulation results show deviations from classical scaling laws.

The approach captures nonlinear and saturation effects in solute-GB interactions.

Abstract

A simple stochastic model of solute drag by moving grain boundaries (GBs) is presented. Using a small number of parameters, the model describes solute interactions with GBs and captures nonlinear GB dynamics, solute saturation in the segregation atmosphere, and the breakaway from the atmosphere. The model is solved by kinetic Monte-Carlo (KMC) simulations with time-dependent transition barriers. The non-Markovian nature of the KMC process is discussed. In Part I of this work, the model is applied to planar GBs driven by an external force. The model reproduces all basic features of the solute drag effect, including the maximum of the drag force at a critical GB velocity. The force-velocity functions obtained depart from the scaling predicted by the classical models by Cahn and L\"ucke-St\"uwe, which are based on more restrictive assumptions. The paper sets the stage for Part II, in which the GB will be treated as a 2D solid-on-solid interface.