Hodapp Lab

Materials Center Leoben

Südösterreich (AT2) · Austria

ERC-funded
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ERC Starting Grant · 2025

Machine-learned Atomic Descriptors combined with TENSOR Networks unlocks predictive computational design of alloys

Metallic alloys form the backbone of modern infrastructure and technology in our society. Hence, alloys must be understood, not only by their macroscopic behavior, but rather through consideration of the interactions between many length scales, from angstroms to meters. In general, understanding cannot be developed by experiments alone, beyond observations of snapshots, but must be combined with atomistic simulations that can provide a deeper understanding of the nanoscale mechanisms that govern the dynamics observed in experiments. Machine-learning potentials (MLIPs) have been a breakthrough for providing the quantitative accuracy of quantum mechanics to atomistic simulations, required to…

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