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Recent advances in Deep Learning (DL) have significantly impacted the field of materials modelling. DL tools have been recently considered as promising tools to address the complex relationships among processing, microstructure and property of materials. The thermal stability of polycrystalline materials is a highly interesting and complex problem that could be addressed using DL techniques. The Multi-Phase-Field (MPF) method has emerged as a powerful tool for addressing grain growth phenomena from multiple perspectives. Unlike sharp-interface based methods, the MPF approach bypasses the need for detailed information on individual grains. In this work, we use DL to address issues related to MPF simulations of grain growth including numerical efficiency, computing speed, and resource consumption. This presents specific challenges for high-performance computing (HPC) due to the large datasets and complex computations required by both MPF and DL methods. We study various 3D microstructure settings with the goal of accelerating the simulation process while exploring different physical effects. In particular, the impact of grain boundary and triple junction energies on grain growth are to be investigated. The results will be presented in terms of the evolving size and shape distribution of the grains.
A main source of current challenges in materials science and engineering is the ever-increasing complexity in materials chemistry and processing resulting in complex microstructures, making the assessment of process-microstructure-property-performance relations difficult, even unmanageable. Here the computational materials science is facing the same situation. In this talk, I share a viewpoint that the complexities in chemistry, processing and microstructures can be circumscribed by integrating existing knowledges of bulk thermodynamics and kinetics to the unknown thermodynamics and kinetics of microstructure elements. To this end, I discuss several successful examples on grain boundary segregation engineering how this scientific advance can be conducted. A roadmap is proposed, beginning to form on generalizing the concept of phase diagrams.