Neugebauer, J.: Ab initio basiertes Computergestütztes Materialdesign: Von der chemischen Bindung zu realen Werkstoffeigenschaften. Seminar at the TU Clausthal, TU Clausthal, Germany (2008)
Marquardt, O.; Hickel, T.; Neugebauer, J.: Optical properties of semiconductor nanostructures, a PW-approach to real-space properties. MRL seminar at UCSB, UCSB, Santa Barbara, USA (2008)
Grabowski, B.; Hickel, T.; Neugebauer, J.: From ab initio to materials properties: Accuracy and error bars of DFT thermodynamics. Phonon Workshop, Krakau, Poland (2007)
Hickel, T.; Uijttewaal, M.; Grabowski, B.; Neugebauer, J.: Determination of symmetry reduced structures by a soft-phonon analysis in magnetic shape memory alloys. 2nd Workshop on ab initio phonon calculations, Cracow, Poland (2007)
Neugebauer, J.: Ab initio thermodynamic and kinetics based on material design: Present status and perspectives. Seminar at the University of Oxford, Dept. of Materials, Oxford, UK (2007)
Friák, M.; Sander, B.; Ma, D.; Raabe, D.; Neugebauer, J.: Phase stability and mechanical properties of alloys. International Max-Planck Workshop on Multiscale Modeling of Condensed Matter, Sant Feliu de Guixols, Spain (2007)
Neugebauer, J.: Ab initio thermodynamics. International Max-Planck Workshop Multiscale Materials Modeling of Condensed Matter, Sant Feliu de Guixols, Spain (2007)
Friák, M.; Neugebauer, J.: First principles study of the anomalous volume-composition effect in Fe-Al and Fe-Ga alloys. 4th Discussion Meeting on the Development of Innovative Iron Aluminum Alloys, Interlaken, Switzerland (2007)
Abu-Farsakh, H.; Neugebauer, J.: Ab-initio study of the thermodynamics and kinetics of N at GaAs(001) surface. PAW workshop 2007, Goslar, Germany (2007)
Dick, A.; Neugebauer, J.: Ab initio STM and STS simulations on magnetic and nonmagnetic metallic surfaces. Computational Materials Science Workshop, Goslar, Germany (2007)
Kim, O.; Friák, M.; Neugebauer, J.: Ab-initio study of formation energies in steel and their relations to the solubility limits of carbon in austenite and ferrite. PAW workshop 2007, Goslar, Germany (2007)
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
Photovoltaic materials have seen rapid development in the past decades, propelling the global transition towards a sustainable and CO2-free economy. Storing the day-time energy for night-time usage has become a major challenge to integrate sizeable solar farms into the electrical grid. Developing technologies to convert solar energy directly into…
It is very challenging to simulate electron-transfer reactions under potential control within high-level electronic structure theory, e. g. to study electrochemical and electrocatalytic reaction mechanisms. We develop a novel method to sample the canonical NVTΦ or NpTΦ ensemble at constant electrode potential in ab initio molecular dynamics…
The field of micromechanics has seen a large progress in the past two decades, enabled by the development of instrumented nanoindentation. Consequently, diverse methodologies have been tested to extract fundamental properties of materials related to their plastic and elastic behaviour and fracture toughness. Established experimental protocols are…
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…
Crystal Plasticity (CP) modeling [1] is a powerful and well established computational materials science tool to investigate mechanical structure–property relations in crystalline materials. It has been successfully applied to study diverse micromechanical phenomena ranging from strain hardening in single crystals to texture evolution in…