Raabe, D.; Fabritius, H.; Nikolov, S.; Petrov, M.; Friak, M.; Elstnerová, P.; Neugebauer, J.: Ab initio based multiscale modeling of biological composites: Example of the exoskeleton of the lobster Homarus Americanus. Colloquium Lecture, Center for Nanoscience CeNS, Ludwigs-Maximilians Universität München, München, Germany (2010)
von Pezold, J.; Lymperakis, L.; Neugebauer, J.: Atomistic study of the Hydrogen enhanced local plasticity (HELP) mechanism. ADIS 2010, Mechanical Properties, Ringberg, Germany (2010)
Friák, M.; Counts, W. A.; Raabe, D.; Neugebauer, J.: Identification of fundamental materials‐design limits in ultra lightweight Mg–Li alloys via quantum-mechanical calculations. Multiscale Materials Modeling, Freiburg, Germany (2010)
Hickel, T.; Al-Zubi, A.; Uijttewaal, M.; Neugebauer, J.: First principles determination of phase transitions in magnetic shape memory alloys. Multiscale Materials Modelling, Freiburg, Germany (2010)
Nazarov, R.; Hickel, T.; Neugebauer, J.: Interaction of H with vacancies in iron and steels: The combination of atomistic, thermodynamic and elastic effects. MMM 2010 Conference, Freiburg, Germany (2010)
Körmann, F.; Dick, A.; Hickel, T.; Neugebauer, J.: Integrating finite temperature magnetism into ab initio free energy calculations. ICAMS Scientific Retreat, Akademie Biggesee, Attendorn, Germany (2010)
Himmerlich, M.; Lorenz, P.; Lymperakis, L.; Gutt, R.; Neugebauer, J.; Krischok, S.: GaN(0001) Surface States: A Comparison Between Photoelectron Spectroscopy and Density Functional Theory. International Workshop on Nitride Semiconductors, Tampa, Florida, USA (2010)
Lymperakis, L.; Neugebauer, J.: Ab initio Based Growth Simulations of III-Nitride Nanowires. International Workshop on Nitride Semiconductors, Tampa, Florida, USA (2010)
Grabowski, B.; Hickel, T.; Glensk, A.; Neugebauer, J.: Integrated approach to derive thermodynamic data for pure Al and Al alloys up to the melting point. Psi-k Conference 2010, Berlin, Germany (2010)
Friák, M.; Zhu, L.-F.; Dick, A.; Hickel, T.; Neugebauer, J.: First-principles study of the Ti-Fe eutectic system. Seminar at Institute of Physics of Materials at Czech Academy of Sciences, Brno, Czech Republic (2010)
Neugebauer, J.: Designing novel engineering materials using ab initio based multiscale simulations: Where do we stand? Annual conference of the Doctoral Training Centre in Theory and Simulation of Materials at Imperial College London, London, UK (2010)
Neugebauer, J.: Materials design based on ab initio thermodynamics: Development of accurate and efficient multiscale strategies. Psi-k Conference 2010, Berlin, Germany (2010)
Max Planck scientists design a process that merges metal extraction, alloying and processing into one single, eco-friendly step. Their results are now published in the journal Nature.
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
Hydrogen in aluminium can cause embrittlement and critical failure. However, the behaviour of hydrogen in aluminium was not yet understood. Scientists at the Max-Planck-Institut für Eisenforschung were able to locate hydrogen inside aluminium’s microstructure and designed strategies to trap the hydrogen atoms inside the microstructure. This can…
Developing and providing accurate simulation techniques to explore and predict structural properties and chemical reactions at electrified surfaces and interfaces is critical to surmount materials-related challenges in the context of sustainability, energy conversion and storage. The groups of C. Freysoldt, M. Todorova and S. Wippermann develop…