Modeling grain boundaries in solids using a combined nonlinear and geometrical method

Abstract

The complex arrangements of atoms near grain boundaries are difficult to understand theoretically. We propose a phenomenological (Ginzburg-Landau-like) description of crystalline phases based on symmetries and fairly general stability arguments. This method allows a very detailed description of defects at the lattice scale with virtually no tunning parameters, unlike usual phase-field methods. The model equations are directly inspired from those used in a very different physical context, namely, the formation of periodic patterns in systems out-of-equilibrium ({\it e.g.} Rayleigh-B\'enard convection, Turing patterns). We apply the formalism to the study of symmetric tilt boundaries. Our results are in quantitative agreement with those predicted by a recent crystallographic theory of grain boundaries based on a geometrical quasicrystal-like construction. These results suggest that frustration and competition effects near defects in crystalline arrangements have some universal features, of interest in solids or other periodic phases.