Dey, P.; Nazarov, R.; Friák, M.; Hickel, T.; Neugebauer, J.: kappa-carbides as precipitates in austenitic steels: Ab initio study of structural, magnetic and Interface properties. EUROMAT 2013, Sevilla, Spain (2013)
Neugebauer, J.: Ab initio based multiscale modeling of structural materials: From a predictive thermodynamic description to tailored mechanical properties. CECAM Conference, Platja d’Aro, Spain (2013)
Dutta, B.; Körmann, F.; Dey, P.; Hickel, T.; Neugebauer, J.: Ab-initio based prediction of chemical trends for phase transitions in magnetic shape memory alloys. Weekly Seminar, Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universität Bochum, Bochum, Germany (2013)
Lymperakis, L.; Weidlich, P. H.; Eisele, H.; Schnedler, M.; Nys, J.-P.; Grandidier, B.; Stievenard, D.; Dunin-Borkowski, R.; Neugebauer, J.; Ebert, P.: Revealing Hidden Surface States of Non-Polar GaN Facets by an Ab Initio Tailored STM Approach. 10th International Conference on Nitride Semiconductors, Washigton DC, USA (2013)
Dutta, B.; Hickel, T.; Neugebauer, J.: Ab-initio based prediction of chemical trends in magnetic shape memory alloys. Mini Workshop on Lattice Dynamics, Uppsala University, Uppsala, Sweden (2013)
Vatti, A. K.; Todorova, M.; Neugebauer, J.: Modelling Mica from first-principles. 1st Dutch/German Workshop on Computational Materials Design, Balk, The Netherlands (2013)
Dutta, B.; Hickel, T.; Neugebauer, J.: Phase transitions in magnetic shape memory alloys: Ab-initio based prediction of chemical trends. Fourth International Conference on Ferromagnetic Shape Memory Alloys (ICFSMA'13), Boise, ID, USA (2013)
Ilhan, M.; Todorova, M.; Neugebauer, J.: Adsorption of H, S, and O on the Iron (100) surface. 1st Dutch/German Workshop on Computational Materials Design, Balk, The Netherlands (2013)
Izanlou, A.; Todorova, M.; Neugebauer, J.: Interactions of water and its derivatives with low index Fe3Al surfaces. 1st Dutch/German Workshop on Computational Materials Design, Balk, The Netherlands (2013)
The mission of our group is to uncover the fundamental mechanisms of deformation and degradation in battery systems and to leverage mechanical principles to design damage-resilient energy storage systems.
Here the focus lies on investigating the temperature dependent deformation of material interfaces down to the individual microstructural length-scales, such as grain/phase boundaries or hetero-interfaces, to understand brittle-ductile transitions in deformation and the role of chemistry or crystallography on it.
The group aims at unraveling the inner workings of ion batteries, with a focus on probing the microstructural and interfacial character of electrodes and electrolytes that control ionic transport and insertion into the electrode.
The full potential of energy materials can only be exploited if the interplay between mechanics and chemistry at the interfaces is well known. This leads to more sustainable and efficient energy solutions.
In order to develop more efficient catalysts for energy conversion, the relationship between the surface composition of MXene-based electrode materials and its behavior has to be understood in operando. Our group will demonstrate how APT combined with scanning photoemission electron microscopy can advance the understanding of complex relationships…