Counts, W. A.; Friak, M.; Raabe, D.; Neugebauer, J.: Ab Initio Determined Materials-Design Limits in Ultra Light-Weight Mg-Li Alloys. 8th International Conference on Magnesium Alloys and their Applications, Weimar, Germany (2009)
Lymperakis, L.; Neugebauer, J.: Adatom Kinetics, Thermodynamics, and Si Incorporation on Non-Polar III-Nitride Surfaces: Implications on Nanowire Growth. 8th nternational Conference on Nitride Semiconductors, Jeju Island, South Korea (2009)
Todorova, M.; Neugebauer, J.: Extending the Concept of Semiconductor Defect Chemistry to Electro Chemistry: A Novel Approach to Construct ab Initio Electrochemical E/pH Diagrams. 216th ECS Meeting, Vienna, Austria (2009)
Hickel, T.; Körmann, F.; Dick, A.; Neugebauer, J.: Considerations on the magnetic contribution to the free energy of Fe and related alloys. MCA-Fe. International workshop "Modern computational approaches in iron based alloys”, Ekaterinburg, Russia (2009)
Neugebauer, J.: Computing the free energy: Possibilities, challenges and limitations of present day ab initio techniques. Workshop: “Modern computational approaches in iron based alloys”, Ekaterinburg, Russia (2009)
Dick, A.; Hickel, T.; Neugebauer, J.: Thermodynamics of high-Mn steels from ab initio theory. Workshop of the SFB761 "Steel - ab initio", Salzgitter, Germany (2009)
Hickel, T.; Uijttewaal, M.; Neugebauer, J.: First principles determination of phase transitions in magnetic shape memory alloys. 1st International Conference on Material Modeling, Dortmund, Germany (2009)
Ma, D.; Friák, M.; Raabe, D.; Neugebauer, J.: Multi-physical alloy approaches to solid solution strengthening of Al. 1st International Conference on Material Modelling, Dortmund, Germany (2009)
Hickel, T.; Neugebauer, J.: First principles determination of phase transitions in magnetic shape memory alloys. Esomat 2009. The 8th European Symposium on Martensitic Transformations, Prague, Czech Republic (2009)
Hickel, T.; Uijttewaal, M.; Neugebauer, J.: First principles determination of phase transitions in magnetic shape memory alloys. Euromat 2009, Glasgow, UK (2009)
Ma, D.; Friák, M.; Raabe, D.; Neugebauer, J.: Investigation of solid solution strengthening by density functional theory. EUROMAT 2009, Glasgow, Scotland, UK (2009)
Udyansky, A.; von Pezold, J.; Friák, M.; Neugebauer, J.: Influence of long-range C–C elastic interactions on the structural stability of dilute Fe–C solid solutions. EUROMAT 2009, Glasgow, UK (2009)
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
This project will aim at developing MEMS based nanoforce sensors with capacitive sensing capabilities. The nanoforce sensors will be further incorporated with in situ SEM and TEM small scale testing systems, for allowing simultaneous visualization of the deformation process during mechanical tests
The utilization of Kelvin Probe (KP) techniques for spatially resolved high sensitivity measurement of hydrogen has been a major break-through for our work on hydrogen in materials. A relatively straight forward approach was hydrogen mapping for supporting research on hydrogen embrittlement that was successfully applied on different materials, and…
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…
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…
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…