Recent advances in the interface structure prediction for heteromaterial systems

Abstract

The atomic structures of solid-solid interfaces in materials are of fundamental importance for understanding the physical properties of interfacial materials, which is, however, difficult to determine both in experimental and theoretical approaches. New theoretical methodologies utilizing various global optimization algorithms and machine learning (ML) potentials have emerged in recent years, offering a promising approach to unraveling interfacial structures. In this review, we give a concise overview of state-of-the-art techniques employed in the studies of interfacial structures, e.g., ML-assisted phenomenological theory for the global search of interface structure (ML-interface). We also present a few applications of these methodologies.