Evolution of microstructures in radiation fields using a coupled binary-collision Monte Carlo phase field approach

Abstract

The simulation of radiation effects in materials broadly falls into two categories. In the limit of short time and length scales lies the modeling of primary radiation damage, such as point defect creation, energy deposition, and ballistic mixing. This is followed by the modeling at longer time scales of thermally activated microstructure evolution and defect reactions, such as recombination, clustering, and coarsening. The binary collision Monte Carlo method is an established, numerically efficient method for the computation of primary radiation damage. Conversely, the phase-field method is a state-of-the-art technique for modeling microstructure evolution on longer time and length scales. We present a concurrent coupling of these two methods, overcoming the difference between the discrete object Monte Carlo paradigm for primary radiation damage and the continuum field variable approach for microstructure evolution. The coupling is bidirectional, in which the microstructure evolution in the MOOSE finite-element framework provides the spatial scattering data set for the charged particle transport and receives point defect, mass transport, and heat source terms from the simulated collision cascades that contribute to the field variable evolution. The concurrent coupling scheme is implemented in the code Magpie and demonstrated by investigating patterning for an irradiated immiscible binary model alloy. The results from the coupled binary collision Monte Carlo/phase-field simulations reproduce the results of analytical models for phase separation, and phase mixing and patterning, supporting the approach and indicating its utility for modeling real-world materials systems.