Lange, B.; Freysoldt, C.; Neugebauer, J.: Role of the parasitic Mg3N2 phase in post-growth activation of p-doped Mg:GaN. CECAM Workshop 09: Which Electronic Structure Method for the Study of Defects?, CECAM-HQ-EPFL, Lausanne, Switzerland (2009)
Abu-Farsakh, H.; Neugebauer, J.: The role of surface kinetics in achieving high non-equilibrium N concentrations in bulk GaAs. DPG Spring Meeting 2009, Dresden, Germany (2009)
Grabowski, B.; Hickel, T.; Neugebauer, J.: Ab initio up to the melting point: Anharmonicity and vacancies in aluminum. International Workshop on Multiscale Materials Modelling (IWoM3), Berlin, Germany (2009)
Hickel, T.; Uijttewaal, M.; Grabowski, B.; Lencer, D.; Neugebauer, J.: First principles determination of structural phase transitions in smart materials. International Workshop on Multiscale Materials Modelling (IWoM3), Berlin, Germany (2009)
Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: The free energy of iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. International Workshop on Multiscale Materials Modelling (IWoM3), Berlin, Germany (2009)
Udyansky, A.; von Pezold, J.; Friák, M.; Neugebauer, J.: Atomistic modeling of the strain-induced interactions between C atoms in Fe–C solid solutions. International Workshop on Multiscale Materials Modelling (IWoM3), Berlin, Germany (2009)
von Pezold, J.; Lymperakis, L.; Neugebauer, J.: A multiscale study of the Hydrogen enhanced local plasticity (HELP) mechanism. IWoM3 2009 - International Workshop on Multiscale Materials Modeling, Berlin, Germany (2009)
Nazarov, R.; Hickel, T.; Neugebauer, J.: First Principle Study on the Thermodynamics of Hydrogen in Iron and Steels. MRS Fall Meeting 2009 , Boston, MA, USA (2009)
Dick, A.; Hickel, T.; Neugebauer, J.: First principles calculation of stacking fault energies of FeMn-alloys. International Workshop on Ab initio Description of Iron and Steel (ADIS2008), Ringberg Castle, Germany (2008)
Friák, M.; Sob, M.; Kim, O.; Ismer, L.; Neugebauer, J.: First principles study of the alpha-iron stability limits. Ab initio Description of Iron and Steel: Magnetism and Phase diagrams (ADIS 2008), Ringberg Castle, Tegernsee, Germany (2008)
Todorova, M.; Neugebauer, J.: Towards an ab initio description of corrosion. International Workshop on Ab initio Description of Iron and Steel (ADIS2008), Ringberg Castle, Germany (2008)
Udyansky, A.; Friák, M.; Grabowski, B.; Hickel, T.; Neugebauer, J.: First Principles Study of Fe–C interstitial solid solutions. International Workshop on Ab initio Description of Iron and Steel (ADIS2008), Ringberg Castle, Germany (2008)
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
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…
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…
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…