Relations between material properties and barriers for twin boundary motion in ferroic materials

Abstract Ferroic materials typically exhibit a microstructure that contains twins or domains separated by twin boundaries (walls). The deformation of these materials is governed by twin boundary motion under mechanical/electrical/magnetic driving force. The Landau-Ginzburg model is a widely accepted phenomenological model used to describe twin boundary properties. However, it is incapable of describing energy barriers for motion due to its lack of atomistic description. In this work, we present a model interatomic potential for studying the relations between the lattice barrier for twin boundary motion and measurable material properties. The interatomic potential emulates the continuum Landau-Ginzburg model and reproduces known results of twin boundary thickness and energy as a function of the model parameters. An atomic model system is constructed, with a single twin boundary separating crystals of different orientations and we employ the Nudged Elastic Band method to calculate energy barriers for motion of twin boundaries with different thicknesses under different externally-applied shear stresses. The results are summarized in a closed-form expression relating the energy barriers with material properties and the external loading. The energy barrier function extends the Landau-Ginzburg model and allows treating the motion of twin boundary as a thermally activated process.