Advanced Study Group Ab Initio Based Modelling (ABM)
See also for this department: Members Publications
Phase-field modeling of grain-boundary premelting using obstacle potentials
V. Sai Pavan Bhogireddy, C. Hüter, J. Neugebauer, I. Steinbach, A. Karma, R. Spatschek.
Physical Review E, The American Physical Society, 90, 012401, (2014)
We investigate the multiorder parameter phase field model of Steinbach and Pezzolla [Physica D 134, 385 (1999)] concerning its ability to describe grain boundary premelting. For a single order parameter situation solid-melt interfaces are always attractive, which allows us to have (unstable) equilibrium solid-melt-solid coexistence above the bulk melting point. The temperature-dependent melt layer thickness and the disjoining potential, which describe the interface interaction, are affected by the choice of the thermal coupling function and the measure to define the amount of the liquid phase. Due to the strictly finite interface thickness the interaction range also is finite. For a multiorder parameter model we find either purely attractive or purely repulsive finite-ranged interactions. The premelting transition is then directly linked to the ratio of the grain boundary and solid-melt interfacial energy.