Atomistic modelling of the structure and functional properties of technological materials
Thomas Hammerschmidt, Ruhr-Universität Bochum, Bochum, GermanyMiroslav Čák, Ruhr-Universität Bochum, Bochum, GermanyJan Jenke, Ruhr-Universität Bochum, Bochum, GermanyAlvin Noe Ladines, Ruhr-Universität Bochum, Bochum, GermanyYury Lysogorskiy, Ruhr-Universität Bochum, Bochum, GermanyAparna Subramanyam, Ruhr-Universität Bochum, Bochum, GermanyNing Wang, Ruhr-Universität Bochum, Bochum, GermanyRalf Drautz, Ruhr-Universität Bochum, Bochum, Germany
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.
Session W2: Wednesday, 27 June 2018
End: 12:45 p.m.