Multicrystalline informatics: a methodology to advance materials science by unraveling complex phenomena

Abstract

Multicrystalline materials play a crucial role in our society. However, their microstructure is complicated, and there is no universal approach to achieving high performance. Therefore, a methodology is necessary to answer the fundamental question of how we should design and create microstructures. ‘Multicrystalline informatics’ is an innovative approach that combines experimental, theoretical, computational, and data sciences. This approach helps us understand complex phenomena in multicrystalline materials and improve their performance. The paper covers various original research bases of multicrystalline informatics, such as the three-dimensional visualization of crystal defects in multicrystalline materials, the machine learning model for predicting crystal orientation distribution, network analysis of multicrystalline structures, computational methods using artificial neural network interatomic potentials, and so on. The integration of these research bases proves to be useful in understanding unexplained phenomena in complex multicrystalline materials. The paper also presents examples of efficient optimization of the growth process of high-quality materials with the aid of informatics, as well as prospects for extending the methodology to other materials.

Keywords

• Multicrystalline informatics
• grain boundary
• dislocation
• silicon
• machine learning
• artificial neural network interatomic potential