A three-dimensional atomistic kinetic Monte Carlo study of dynamic solute-interface interaction

TL;DR

This study develops a 3D atomistic kinetic Monte Carlo model to investigate how solutes interact with migrating interfaces, revealing new insights into solute diffusivity effects beyond existing models.

Contribution

The paper introduces a 3D atomistic Kinetic Monte Carlo model that captures solute-interface interactions and reveals novel effects of solute diffusivity on interface dynamics.

Findings

Solute concentration effects align with classical solute drag models.

Solute diffusivity influences maximum drag pressure in a novel way.

Coupling between interface structure and solute segregation affects drag behavior.

Abstract

A three-dimensional atomistic Kinetic Monte Carlo model was developed and used to study the interaction between mobile solutes and a migrating interface. While the model was developed with a simplified energetic and topological description, it was also constructed to capture, in the absence of solute, the Burke-Turnbull model for interface migration and, in the presence of solutes, solute segregation to different types of interface sites. After parameterizing the model, simulations were performed to study the relationship between average interface velocity and imposed driving pressure for varying solute concentration and solute diffusivity. While the effect of solute concentration on solute drag pressure was found to be consistent with classical solute drag models, the effect of solute diffusivity was found to give a response not captured by either continuum or previously reported two-dimensional atomistic models. The dependence of maximum drag pressure on solute diffusivity was observed and attributed to the coupling between the structure of a migrating interface and the ability for solute to remain segregated to the interface.