Capabilities of Auto-encoders and Principal Component Analysis of the Reduction of Microstructural Images; Application on the Acceleration of Phase-Field Simulations

Phase-field modeling provides a powerful approach for predicting microstructure evolution but becomes computationally prohibitive for multicomponent and multiphase systems over large spatial and temporal scales. This work presents an AE-GCN-LSTM surrogate framework for long-horizon forecasting of microstructure evolution in the multicomponent AlCrFeNi high-entropy alloy system containing coexisting BCC and FCC phases. A multi-head autoencoder compresses the four elemental concentration fields and phase-field order parameter into latent representations, which are formulated as graphs for learning their spatial and temporal evolution. The framework accurately forecasts microstructure evolution over horizons extending to 3,000,000 simulation timesteps. Its robustness is systematically evaluated under previously unseen conditions without retraining, fine-tuning, or parameter adaptation. These evaluations include variations in FCC precipitate size and initial position, microstructures containing one, two, and five FCC precipitates, and complex phase interactions involving precipitate merging and splitting. Although trained only on 100 x 100 computational domains containing a single nominal alloy composition, the framework is successfully transferred to larger 256 x 256 and 512 x 512 systems and to previously unseen AlCrFeNi compositions. Across the evaluated configurations, the model preserves the dominant phase morphology and compositional evolution while providing computational speedups ranging from approximately 7200 to 62300 relative to conventional phase-field simulations. These results demonstrate that latent graph-based AE-GCN-LSTM forecasting provides a scalable and computationally efficient surrogate for long-horizon simulation of multicomponent, multiphase microstructures and offers a promising foundation for high-throughput alloy design.

The multi-scale and non-linear nature of phase-field models of solidification requires fine spatial and temporal discretization, leading to long computation times. This could be overcome with artificial-intelligence approaches. Surrogate models based on neural operators could have a lower computational cost than conventional numerical discretization methods. We propose a new neural operator approach that bridges classical convex-concave splitting schemes with physics-informed learning to accelerate the simulation of phase-field models. It consists of a Deep Ritz method, where a neural operator is trained to approximate a variational formulation of the phase-field model. By training the neural operator with an energy-splitting variational formulation, we enforce the energy dissipation property of the underlying models. We further introduce a custom Reaction-Diffusion Neural Operator (RDNO) architecture, adapted to the operators of the model equations. We successfully apply the deep learning approach to the isotropic Allen-Cahn equation and to anisotropic dendritic growth simulation. We demonstrate that our physically-informed training provides better generalization in out-of-distribution evaluations than data-driven training, while achieving faster inference than traditional Fourier spectral methods.

Autoencoders are widely used for nonlinear dimensionality reduction and manifold learning. While most common implementations rely on both nonlinear encoders and decoders, we investigate the specific role of the encoder and the extent to which it can be constrained to be linear without reducing accuracy. We conduct a comparative study on four autoencoder architectures: standard fully nonlinear autoencoders (AE), linear-encoder autoencoders (Lenc-AE), linear-decoder autoencoders (Ldec-AE), and fully linear autoencoders (LAE), evaluated on synthetic manifolds, computational mechanics data sets, and real-world image data sets including MNIST. We demonstrate that imposing a linear encoder preserves most of the representational capacity of the autoencoder, provided the decoder remains nonlinear. In particular, Lenc-AE consistently outperforms both Ldec-AE and LAE, and achieves reconstruction quality comparable to fully nonlinear AE, while offering advantages in terms of parsimony and interpretability of the latent representation. These results suggest that the nonlinear decoder is the critical component for manifold learning, rather than the encoder. A geometric interpretation of this finding is developed, which identifies the precise conditions under which a linear encoder is sufficient, and the specific manifold configurations that expose its limitations.