Prof. Dr. Nicola Marzari is nominated for research on the computational design and discovery of novel structural metallic alloy and the simulation of their behaviour under mechanical and electromagnetic load. His U Bremen Excellence Chair is established in MAPEX, the University of Bremen’s
Center for Materials and Processes and hosted by Prof. Dr. Lucio Colombi Ciacchi.
The Excellence Chair will ignite and drive an effort in the computational design and discovery of novel structural metallic alloys of key industrial and applied relevance, and to the simulation of their behaviour under mechanical and electromagnetic load. The strength of this effort will come from a combination of novel atomistic modelling techniques, based on neural networks and machine learning, with novel informatics approaches in the high-throughput exploration of materials combinations. On one hand, the work will comprise the development and applications of machine-learning interatomic potentials, augmented with spin Hamiltonians, to simulate the elasto-plastic response of magnetic alloys (e.g. Fe, Co, Ni alloys) in the presence of extended defects (grain boundaries, dislocations, etc). On the other hand, it will comprise the first-principles, high-throughput evaluation of alloy properties as a function of their composition and thermomechanical treatment. This will be realized via a descriptor-based procedure assisted by inverse-problem solving and machine learning methods.