Fast methods for computing centroidal Laguerre tessellations for prescribed volume fractions with applications to microstructure generation of polycrystalline materials

Abstract

Ideas from the mathematical theory of optimal transport have recently been transferred to the micromechanics of polycrystalline materials, leading to fast methods for generating polycrystalline microstructures with grains of prescribed volume fraction in terms of centroidal Laguerre tessellations. In this work, we improve the state of the art solvers.For a given set of seeds and corresponding volume fractions summing to unity, there is a set of Laguerre weights such that the corresponding Laguerre tessellation realizes the prescribed volume fractions exactly. Furthermore, the Laguerre weights are unique up to a constant and can be determined by solving a convex optimization problem. However, whenever the optimization algorithm encounters a weight vector leading to an empty cell, the optimization problem is no longer locally strictly convex. To account for the latter, backtracking strategies are typically employed.We show that modern gradient-based optimization algorithms devoid of backtracking, like the Malitsky–Mishchenko method and the Barzilai–Borwein scheme easily overcome the described difficulty, leading to a significant speed-up compared to more traditional solvers. Furthermore, for computing centroidal Laguerre tessellations of prescribed volume fraction, we propose an Anderson-accelerated version of Lloyd’s algorithm, and show, by numerical experiments, that it consistently reduces the run-time.We demonstrate the capabilities of our proposed methods for generating microstructures of polycrystalline materials with prescribed grain size distribution.