Computational thermomechanics of crystalline rock, Part I: A combined multi-phase-field/crystal plasticity approach for single crystal simulations

Abstract Rock salt is one of the major materials used for nuclear waste geological disposal. The desired characteristics of rock salt, i.e., high thermal conductivity, low permeability, and self-healing are highly related to its crystalline microstructure. Conventionally, this microstructural effect is often incorporated phenomenologically in macroscopic damage models. Nevertheless, the thermo-mechanical behavior of a crystalline material is dictated by the nature of crystal lattice and micromechanics (i.e., the slip-system). This paper presents a model proposed to examine these fundamental mechanisms at the grain scale level. We employ a crystal plasticity framework in which single-crystal halite is modeled as a face-centered cubic (FCC) structure with the secondary atoms in its octahedral holes, where a pair of Na + and Cl − ions forms the bond basis. Utilizing the crystal plasticity framework, we capture the existence of an elastic region in the stress space and the sequence of slip system activation of single-crystal halite under different temperature ranges. To capture the anisotropic nature of the intragranular fracture, we couple a crystal plasticity model with a multi-phase-field formulation that does not require high-order terms for the phase field. Numerical examples demonstrate that the proposed model is able to capture the anisotropy of inelastic and damage behavior under various loading rates and temperature conditions.