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FM: Fachverband Funktionsmaterialien

FM 6: Focus Session: Materials Discovery I – Material informatics

Dienstag, 10. März 2026, 09:30–12:45, BEY/0138

chairs: Anna E. Böhmer (Ruhr Universität Bochum, DE), Suguru Yoshida (Kyoto University, JP)

Discovering new functional materials is crucial to advance today’s technologies, ranging from caloric cooling via catalysis to next-generation energy conversion and storage, such as thermoelectric, ferroelectric, and ionic conductor materials. New materials also form the basis for potential applications in quantum information technologies. This session provides a platform to highlight functional materials discoveries and how they come about. Notably, systematic searches with high-throughput synthesis approaches, as well as predictions from materials informatics, have helped to go beyond serendipitous discoveries in recent years. However, intuition guided by general principles remains an important factor. In this session, we particularly welcome contributions that showcase the discovery of new functional materials with original approaches. Diverse material systems - from well-established to emerging and niche classes across condensed-matter and materials physics - will be featured. Bringing together diverse discoveries in a single session will help delineate general principles and inspire future work.

	09:30	FM 6.1	Hauptvortrag: Robust Data Generation, Heuristics and Machine Learning for Materials Design — •Janine George
	10:00	FM 6.2	Data-driven Discovery of 2D Non-van der Waals Materials and Design of Their Heterostructures — Anastasiia Nihei, Tom Barnowsky, and •Rico Friedrich
	10:15	FM 6.3	Exfoliation and Cleavage of Crystals from a Universal Potential — •Tom Barnowsky, Carsten Timm, and Rico Friedrich
	10:30	FM 6.4	Research data management for high-throughput DFT calculations using NOMAD Oasis — •Vikrant Chaudhary, Fu Li, Yue Zhao, Joseph F. Rudzinski, Nathan Daelman, and Hongbin Zhang
	10:45	FM 6.5	Finding interoperable datasets in diverse databases via provenance and similarity analysis — •Martin Kuban, Alvin Noe Ladines, Thea Denell, Lauri Himanen, Joseph F. Rudzinski, Claudia Draxl, and FAIRmat team
	11:00		Coffee break
	11:15	FM 6.6	Search for thermodynamically stable ambient-pressure superconducting hydrides in GNoME database — Antonio Sanna, Tiago F. T. Cerqueira, Ekin Dogus Cubuk, Ion Errea, and •Yue-Wen Fang
	11:30	FM 6.7	Exploration of high-entropy alloys for key electrochemical reactions: a comparative study for the solid solution systems X-Pd-Pt-Ru (X=Cu, Ir, Ni) — •Jan Lukas Bürgel, Rico Zehl, Felix Thelen, Ridha Zerdoumi, Olga A. Krysiak, Benedikt Kohnen, Ellen Suhr, Wolfgang Schuhmann, and Alfred Ludwig
	11:45	FM 6.8	Phase formation and stability of transition-metal solid solutions containing volatile elements — Martin Kostka, Luqman Mustafa, Jill Fortmann, Aurelija Mockute, Alan Savan, Susanne Kunzmann, Anna Grünebohm, Alfred Ludwig, Andreas Kreyssig, and •Anna E. Böhmer
	12:00	FM 6.9	AI for Complex Catalytic Systems: C2 Catalysis — •Haobo Li
	12:15	FM 6.10	Compositional and Structural Impact on the Hydrogen Evolution Reaction Activity across Noble-Metal-Based Compositionally Complex Solid Solutions Thin Film Libraries — •Natalia Pukhareva, Moonjoo Kim, Felix Thelen, Geovane Arruda de Oliveria, Rico Zehl, Wolfgang Schuhmann, and Alfred Ludwig
	12:30	FM 6.11	Soft Degradable Magnetic Microcarriers for Encapsulation and Guided Transport of Drugs and 3D Spheroids — •Lulu Song, Xinne Zhao, Xuan Peng, Željko Janićijević, Lin Guo, Denys Makarov, and Larysa Baraban