EXTENDED ABSTRACT: The disordered characteristics and heterogeneity of amorphous alloy structures present significant challenges for experimental research into their atomic-scale properties and the correlations of their physical properties. Current experimental methods are still limited by insufficient temporal and spatial resolution, making it difficult to capture their atomic-scale features and responses to external fields. Theoretical research based on computational simulations provides an effective pathway to overcome these challenges. However, due to the difficulties in accurately describing multi-element interactions and the limitations of computational methods and capabilities, there remains a significant gap between model systems and real amorphous alloy materials. In recent years, we have fully utilized and integrated knowledge
and advancements from multiple disciplines, exploring and developing effective atomic-level research models based on the application of artificial intelligence technology. These approaches have been successfully applied to understand the structure and performance correlations of complex amorphous alloy systems, providing potential pathways for establishing a theoretical framework for disordered alloys and intelligent design of material properties.
Keywords: Disordered Materials, Machine Learning, Multiscale Modeling, Computational Material Design
Pengfei Guan is the Director of the Advanced Interdisciplinary Science Research (AiR) Center, NIMTE, and a professor at the Beijing Computational Science Research Center. He has conducted multidisciplinary research focused on the microscopic mechanisms and theoretical design of advanced material properties. Through the development of multiscale simulation methods, he explores the microstructures, property mechanisms, and evolution laws of advanced materials, providing theoretical support for performance optimization design. He has published over 150 papers in academic journals such as Nature Materials, Physical Review Letters, Nature Communications, Proceedings of the National Academy of Sciences, and Acta Materialia. He serves as a committee member of the Computational Materials Division of the Chinese Materials Research Society and the Amorphous Alloys and Applications Division of the Chinese Society for Metals and as an associate editor/editorial board member for academic journals such as National Science Open and Materials Future.