Publications of Jörg Neugebauer

Todorova, M.; Surendralal, S.; Neugebauer, J.: Building an ab-initio potentiostat in a standard DFT code with periodic boundary conditions. ELRC2019 - IPAM reuniuon workshop, Lake Arrowhead, CA, USA (2019)

Huber, L.; Hadian, R.; Grabowski, B.; Neugebauer, J.: Computing and modelling solute-grain boundary interaction. Canadian Materials Science Conference, Vancouver, Canada (2019)

Hickel, T.; Dutta, B.; Stockem, I.; Körmann, F.; Neugebauer, J.: Ab initio design strategies for NiMn-based FSMA. 6th Int. Conf. of Ferromagnetic Shape-Memory Alloys CFSMA, Prague, Czech Republic (2019)

Kwiatkowski da Silva, A.; Ponge, D.; Kamachali, R. D.; Gault, B.; Neugebauer, J.; Raabe, D.: Thermodynamics of Grain Boundary Segregation and Interfacial Spinodal: A CALPHAD-based Modeling Approach and Near-atomic Scale Characterization. CALPHAD XLVIII, Singapore, Singapore (2019)

Zhu, L.-F.; Janßen, J.; Grabowski, B.; Neugebauer, J.: Melting parameters from ab initio using the fast statistical sampling TOR-TILD approach: Applications to Al and Ni. CALPHAD XLVIII CONFERENCE, Singapore, Singapore (2019)

Raabe, D.; Ponge, D.; Kwiatkowski da Silva, A.; Makineni, S. K.; Katnagallu, S.; Stephenson, L.; Kontis, P.; Wu, X.; Freysoldt, C.; Neugebauer, J. et al.; Gault, B.: Chemistry at Lattice Defects Probed at Atomic Scale. The 53rd Annual Meeting of the Israel Society for Microscopy, Tel Aviv, Israel, Tel Aviv, Israel (2019)

Raabe, D.; Ponge, D.; Kwiatkowski da Silva, A.; Makineni, S. K.; Katnagallu, S.; Stephenson, L.; Kontis, P.; Wu, X.; Freysoldt, C.; Neugebauer, J. et al.; Gault, B.: Interaction of Chemistry and Structure at Lattice Defects at Atomic Scale. Russell Berrie Nanotechnology Institute, Technion, Haifa, Israel, Haifa, Israel (2019)

Raabe, D.; Katnagallu, S.; Stephenson, L.; Balachandran, S.; Freysoldt, C.; Neugebauer, J.; Gault, B.: Imaging single vacancies and atoms using joint FIM and APT experiments. Conference on Possibilities and Limitations of Quantitative Materials Modeling and Characterization, Bernkastel-Kues, Germany (2019)

Neugebauer, J.; Janßen, J.; Körmann, F.; Hickel, T.; Grabowski, B.: Exploiting large ab initio data spaces to design materials with superior mechanical propertiess. 2019 BIOVIA User Conference, Düsseldorf, Germany (2019)

Raabe, D.; Ponge, D.; Kwiatkowski da Silva, A.; Makineni, S. K.; Katnagallu, S.; Stephenson, L.; Freysoldt, C.; Neugebauer, J.; Gault, B.: Chemistry and Structure of Lattice Defects. Physics Colloquium, Faculty of Physics, University Duisburg-Essen, Duisburg, Germany (2019)

Todorova, M.; Yoo, S.-H.; Surendralal, S.; Neugebauer, J.: A fully ab initio approach to modelling electrochemical solid/liquid interfaces. Chemiekolloquium der Johannes Kepler Universität Linz, Linz, Austria (2019)

Neugebauer, J.; Janßen, J.; Hickel, T.: Automated uncertainty analysis and quantification for high-precision DFT calculations. Workshop "Precision Quantification in DFT", Louvaine-la-Neuve, Belgien (2019)

Neugebauer, J.: Automizing work flows in computational materials design. Traceability and securing of results as essential challenges of research in the digital age, Berlin, Germany (2019)

Tehranchi, A.; Hickel, T.; Neugebauer, J.: Atomistic simulations of hydrogen-defect interactions in metals. Workshop "Hydrogen in Metals - current understanding and future needs", St Anne's College, Oxford, UK (2019)

Hickel, T.; Janßen, J.; Sözen, H. I.; Körmann, F.; Surendralal, S.; Todorova, M.; Lysogorskiy, Y.; Drautz, R.; Neugebauer, J.: High-throughput optimization of finite temperature phase stabilities: Concepts and application. DPG Frühjahrstagung der Sektion Kondensierte Materie, Regensburg, Germany (2019)

Todorova, M.; Surendralal, S.; Neugebauer, J.: First-principles approach to model electrochemical reactions at the solid-liquid interface. Spring Meeting of the German Physical Society (DPG 2019), Regensburg, Germany (2019)

Hickel, T.; Dey, P.; McEniry, E.; Yao, M.; Herbig, M.; Lipińska-Chwałek, M.; Liebscher, C.; Mušić, D.; Hallstedt, B.; Haase, C. et al.; Song, W.; Scheu, C.; Ponge, D.; Raabe, D.; Neugebauer, J.: κ carbide microstructures and the role of interfaces in high-Mn lightweight steels. High-Mn Steel 2019, Aachen, Germany (2019)

Raabe, D.; Ponge, D.; Kwiatkowski da Silva, A.; Katnagallu, S.; Stephenson, L.; Freysoldt, C.; Diehl, M.; Liebscher, C.; Kamachali, R. D.; Zaefferer, S. et al.; Neugebauer, J.; Sandlöbes, S.; Gault, B.; Scheu, C.; Roters, F.: From Atomistic Understanding to Engineering Design of Advanced Medium and High Manganese Steels. 4th International Conference on medium and high Manganese steels, Aachen, Germany (2019)

Ikeda, Y.; Körmann, F.; Neugebauer, J.: Impact of Interstitial Alloying of High Entropy Alloys from First Principles. TMS 2019, San Antonio, TX, USA (2019)

Neugebauer, J.; Todorova, M.; Grabowski, B.; Hickel, T.: Modelling structural materials in realistic environments by ab initio thermodynamics. Hume-Rothery Award Symposium, TMS2019 Annual Meeting and Exhibition, San Antonio, TX, USA (2019)