From wetting to melting along grain boundaries using phase field and sharp interface methods

TL;DR

This paper combines phase field and sharp interface models to study grain boundary premelting and melting kinetics, confirming theoretical predictions with simulations and analytical solutions.

Contribution

It introduces a multi-order parameter phase field model with obstacle potentials for equilibrium premelting and develops a sharp interface theory for melting kinetics along grain boundaries.

Findings

Transition between dry and wet grain boundaries at melting point follows $2\sigma_{sl}=\sigma_{gb}$.

Numerical simulations confirm premelting predictions.

Melting velocity varies with wetting conditions, matching analytical solutions.

Abstract

We investigate the ability of a multi-order parameter phase field model with obstacle potentials to describe grain boundary premelting in equilibrium situations. In agreement with an energetic picture we find that the transition between dry and wet grain boundaries at the bulk melting point is given by the threshold $2\sigma_{sl}=\sigma_{gb}$, with $\sigma_{sl}$ being the solid-melt interfacial energy and $\sigma_{gb}$ the energy of a dry grain boundary. The predictions for premelting are confirmed by simulations using the phase field package OpenPhase. For the prediction of the kinetics of melting along grain boundaries in pure materials, taking into account the short ranged interactions which are responsible for the grain boundary premelting, a sharp interface theory is developed. It confirms that for overheated grain boundaries the melting velocity is reduced (increased) for non-wetting (wetting) grain boundaries. Numerical steady state predictions are in agreement with a fully analytical solution in a subset of the parameter space. Phase field simulations confirm the predictions of the sharp interface theory.