Microstructure Representation and Reconstruction of Heterogeneous Materials Via Deep Belief Network for Computational Material Design

TLDR

Integrated Computational Materials Engineering seeks to accelerate optimal design of complex material systems by integrating materials science with design automation, yet existing structural presentation schemes rely on designer bias and fail to provide property‑preserving reconstruction of physically meaningful microstructures. This work develops a convolutional deep belief network to automate a two‑way conversion between microstructures and low‑dimensional feature representations, achieving a 1000‑fold dimensionality reduction. The model is applied to diverse heterogeneous materials—Ti–6Al–4V alloy, Pb63–Sn37 alloy, Fontainebleau sandstone, and spherical colloids—to generate reconstructions that closely match the originals in two‑point correlation functions and mean critical fracture strength. Unlike existing synthesis methods that assume Markovian microstructures, the proposed approach successfully reconstructs microstructures without that assumption.

Abstract

Integrated Computational Materials Engineering (ICME) aims to accelerate optimal design of complex material systems by integrating material science and design automation. For tractable ICME, it is required that (1) a structural feature space be identified to allow reconstruction of new designs, and (2) the reconstruction process be property-preserving. The majority of existing structural presentation schemes relies on the designer's understanding of specific material systems to identify geometric and statistical features, which could be biased and insufficient for reconstructing physically meaningful microstructures of complex material systems. In this paper, we develop a feature learning mechanism based on convolutional deep belief network (CDBN) to automate a two-way conversion between microstructures and their lower-dimensional feature representations, and to achieve a 1000-fold dimension reduction from the microstructure space. The proposed model is applied to a wide spectrum of heterogeneous material systems with distinct microstructural features including Ti–6Al–4V alloy, Pb63–Sn37 alloy, Fontainebleau sandstone, and spherical colloids, to produce material reconstructions that are close to the original samples with respect to two-point correlation functions and mean critical fracture strength. This capability is not achieved by existing synthesis methods that rely on the Markovian assumption of material microstructures.