Advanced Study Group Ab Initio Based Modelling (ABM)
From wetting to melting along grain boundaries using phase field and sharp interface methods
K. Bhogireddy, C. Hüter, J. Neugebauer, O. Shchyglo, I. Steinbach, R. Spatschek.
Computational Materials Science, 108, 293-300, (2015)
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 2σsl=σgb2σsl=σgb, with σslσsl being the solid-melt interfacial energy and σgbσgb 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.