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)
Scientists of the Max-Planck-Institut für Eisenforschung pioneer new machine learning model for corrosion-resistant alloy design. Their results are now published in the journal Science Advances
Complex simulation protocols combine distinctly different computer codes and have to run on heterogeneous computer architectures. To enable these complex simulation protocols, the CM department has developed pyiron.
Statistical significance in materials science is a challenge that has been trying to overcome by miniaturization. However, this process is still limited to 4-5 tests per parameter variance, i.e. Size, orientation, grain size, composition, etc. as the process of fabricating pillars and testing has to be done one by one. With this project, we aim to…
Atom probe tomography (APT) provides three dimensional(3D) chemical mapping of materials at sub nanometer spatial resolution. In this project, we develop machine-learning tools to facilitate the microstructure analysis of APT data sets in a well-controlled way.
Atom probe tomography (APT) is one of the MPIE’s key experiments for understanding the interplay of chemical composition in very complex microstructures down to the level of individual atoms. In APT, a needle-shaped specimen (tip diameter ≈100nm) is prepared from the material of interest and subjected to a high voltage. Additional voltage or laser…
Ever since the discovery of electricity, chemical reactions occurring at the interface between a solid electrode and an aqueous solution have aroused great scientific interest, not least by the opportunity to influence and control the reactions by applying a voltage across the interface. Our current textbook knowledge is mostly based on mesoscopic…