Past, Present and Future of Reverse Monte Carlo Modeling: Recent Challenges in Determining Structure‐ Property Relationship in Materials

Disordered materials, including liquids, glasses, and partially ordered solids, are central to
both everyday life and advanced technologies, from battery electrodes and catalysts to phase-change memory materials. Understanding their atomic-level structure is crucial for unlocking their functional properties, such as ion conduction in battery materials or optical switching in phase-change compounds. However, unlike perfect crystals, where diffraction techniques provide direct atomic positions, disordered systems require complementary approaches to reveal structural correlations beyond the nearest-neighbor scale.

Reverse Monte Carlo (RMC) modeling has emerged as a powerful computational tool for
reconstructing atomic configurations from experimental data, including X-ray and neutron
scattering. By iteratively refining atomic positions to match measured structure factors, RMC provides insights into short- and intermediate-range order, structural motifs, and hidden correlations. The method has successfully been applied to liquids, covalent and metallic lasses, and disordered crystals, advancing our understanding of many complex structural henomena.

Despite its successes, challenges remain, particularly in integrating energetic constraints and overcoming the inherent under-determination of experimental data. Recent advances, including hybrid RMC approaches and AI-driven modeling, offer promising pathways to enhance structural reliability. 
This seminar will bring together experts from diverse disciplines—including materials science, condensed matter physics, computational modeling, and scattering communities—to discuss state-of-the-art developments and future directions. By fostering interdisciplinary exchange between early career and experienced researchers, we aim to drive innovation in the structural analysis of disordered materials and strengthen collaborations across research fields.
We hope that individual inspirations and mutual collaborations born in this seminar offer a new avenue for a next-generation materials science.

The conference language will be English. The Wilhelm and Else Heraeus-Foundation bears the cost of full-board accommodation for all participants.