ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Atomistic modelling of the structure and functional properties of technological materials

Date: 27.06.2018
Time: 12:30 p.m.
Place: 10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany

Thomas Hammerschmidt
Miroslav Čák
Jan Jenke
Alvin Noe Ladines
Yury Lysogorskiy
Aparna Subramanyam
Ning Wang
Ralf Drautz

Modelling and simulating technological materials requires robust predictions of their crystal structure and functional properties. To this end we combine electronic-structure calculations at different levels of coarse-graining with data-driven approaches. Density-functional theory (DFT) as accurate small-scale method is complemented with tight-binding (TB) and analytic bond-order potentials (BOPs) as approximate large-scale methods that preserve the quantum-mechanical nature of the interatomic bonds. The chemical trends identified at the TB/BOP level are used to develop descriptors that chart the experimentally observed structural stability in low-dimensional structure maps. The moments of the electronic density of states at the BOP level are used as descriptors of local atomic environments for machine-learning the results of DFT calculations. In this talk we will review recent applications of these methods to superalloys, high-entropy alloys, intermetallics and steels.

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