Engineering composites, often simply referred to as composites, are materials made from two or more drastically different constituent materials. The concept of digital materials has been a popular tool among researchers to mathematically describe the structural constitution of engineering composites, by viewing them as collections of small base voxels. In this dissertation, the term "digital material" is used synonymously with "composite"; however, the former emphasizes its mathematical representation, while the latter pertains more to a material classification. Digital materials (composites) can be carefully tailored to provide mechanical properties that don't exist in traditional homogeneous materials, allowing them to play a crucial role in a wide variety of engineering applications, including aerospace, automotive, marine, construction, and sports equipment. However, this performance flexibility also poses challenges in the material design stage as experimental trial and error composite design search is too costly and inefficient. Therefore, numerical simulations such as finite element method (FEM) have been widely used in the preliminary analysis of digital materials, owing to the well-established theory of solid mechanics and numerical solutions to differential equations. Besides, recent advancement in machine learning (ML) science significantly enhances human beings' ability to manipulate big data, allowing further revolution in the classical computational frameworks on simulation and design of digital materials. A more comprehensive background introduction to the existing literature on engineering composites can be found in the first chapter.
This dissertation is composed of three major components where the first one starts by discussing supervised surrogate modeling for composite materials. Typical numerical simulations possess a computational expense on the order of $N^2-N^3$ where $N$ represents the amount of spatial discretization (mesh). As a result, simulations on large material systems with complicated mesh can take days or months to accomplish. To mitigate the expensive data cost, ML models are trained to surrogate the actual numerical simulation with faster prediction and decent accuracy. We compare some popular ML models' (e.g. linear regression, tree-based model, neural networks. etc.) performance on predicting material displacement field, where prediction time is reduced by orders of magnitudes with decent accuracy.
Despite the outstanding accelerating capability of surrogate models, obtaining sufficient high-fidelity data has been the main bottleneck for most learning problems. In the second part, we show the possibility of training ML models without the supervision of ground truth data. This can be realized by forcing the ML model to respect natural physics laws, creating what is known as physics-informed neural networks (PINNs). Here, we illustrate how weak formulated differential equations can address non-smooth or non-differentiable fields in PINNs. In addition, PINNs can be further combined with supervised learning to approach complex systems whose complete governing equations are not accessible. This physics-based training framework substantially reduces the need for ground truth data.
In the final section, we employ different optimization algorithms on the trained surrogate models to aid composite material design. We showcase the application of ML-assisted genetic algorithms in designing lattice structures and airfoils within large parameter spaces. For a digital material shear homogenization problem, the design optimization process can be harmoniously integrated with the solution process using a common objective function within the PINN framework. Apart from the above-mentioned surrogate model-based optimization schemes, complete black-box digital material design optimization is realized via reinforcement learning exploration.