Dynamic reconstruction of heterogeneous materials and microstructure evolution.

Abstract

Reconstructing heterogeneous materials from limited structural information has been a topic that attracts extensive research efforts and still poses many challenges. The Yeong-Torquato procedure is one of the most popular reconstruction techniques, in which the material reconstruction problem based on a set of spatial correlation functions is formulated as a constrained energy minimization (optimization) problem and solved using simulated annealing [Yeong and Torquato, Phys. Rev. E 57, 495 (1998)]. The standard two-point correlation function S2 has been widely used in reconstructions, but can also lead to large structural degeneracy for certain nearly percolating systems. To improve reconstruction accuracy and reduce structural degeneracy, one can successively incorporate additional morphological information (e.g., nonconventional or higher-order correlation functions), which amounts to reshaping the energy landscape to create a deep (local) energy minimum. In this paper, we present a dynamic reconstruction procedure that allows one to use a series of auxiliary S2 to achieve the same level of accuracy as those incorporating additional nonconventional correlation functions. In particular, instead of randomly sampling the microstructure space as in the simulated annealing scheme, our procedure utilizes a series of auxiliary microstructures that mimic a physical structural evolution process (e.g., grain growth). This amounts to constructing a series auxiliary energy landscapes that bias the convergence of the reconstruction to a favored (local) energy minimum. Moreover, our dynamic procedure can be naturally applied to reconstruct an actual microstructure evolution process. In contrast to commonly used evolution reconstruction approaches that separately generate individual static configurations, our procedure continuously evolves a single microstructure according to a time-dependent correlation function. The utility of our procedure is illustrated by successfully reconstructing nearly percolating hard-sphere packings and particle-reinforced composites as well as the coarsening process in a binary metallic alloy.