Aydin, U.; Hickel, T.; Neugebauer, J.: Solution enthalpy of hydrogen in 3d transition metals and neighboring elements. 1st Austrian/German Workshop on Computational Materials Design, Kramsach, Austria (2012)
Bleskov, I.; Hickel, T.; Neugebauer, J.: Ab initio investigation of the stacking fault in Fe-based alloys. 1st Austrian-German workshop on Computational Materials Design, Kramsach, Austria (2012)
Izanlou, A.; Todorova, M.; Friák, M.; Neugebauer, J.: Ab initio study of stability of Fe3Al surfaces in contact with an oxygen atmosphere. 1st Austrian/German Workshop on Computational Materials Design, Kramsach, Austria (2012)
Lange, B.; Freysoldt, C.; Neugebauer, J.: Point-defect energetics from LDA, PBE, and HSE: Different functionals, different energetics? 1.st Austrian/German Workshop on Computational Materials Design, Kramsach, Tyrol, Austria (2012)
Haghighat, S. M. H.; von Pezold, J.; Neugebauer, J.; Raabe, D.: Effect of local stress state on the glide of ½a₀<111> screw dislocation in bcc-Fe. 1st Austrian-German Workshop on Computational Materials Design, Kramsach, Austria (2012)
Körmann, F.; Dick, A.; Hickel, T.; Neugebauer, J.: The influence of magnetic excitations on the phase stability of metals and steels. ADIS2012: Thermodynamics and Kinetics, Ringberg, Germany (2012)
Nazarov, R.; Hickel, T.; Neugebauer, J.: Thermodynamics and kinetics of H interaction with vacancies in fcc metals. ADIS 2012 Workshop, Ringberg, Germany (2012)
Nematollahi, A.; von Pezold, J.; Neugebauer, J.; Raabe, D.: Thermodynamics of the strain-induced dissolution of cementite in pearlitic structure steel: An ab-initio study. 1st Austrian-German workshop on Computational Materials Design, Kramsach, Austria (2012)
Race, C. P.; von Pezold, J.; Neugebauer, J.: Grain boundary migration via the nucleation and growth of islands in molecular dynamics. 1st Austrian-German Workshop on Computational Materials Design, Kramsach, Austria (2012)
Elstnerová, P.; Friák, M.; Šob, M.; Neugebauer, J.: Prediction of the Ground State of NiN and Ni2N within the Quantum Mechanical Study. Multiscale Design of Advanced Materials, Brno, Czech Republic (2011)
Hickel, T.; Glensk, A.; Grabowski, B.; Neugebauer, J.: Ab initio up to the melting point: Integrated approach to derive accurate thermodynamic data for Al alloys. European Aluminium Association, European Aluminium Technology Platform, Working Group 5: Predictive Modelling, 5th workshop: ab initio modelling, Aachen, Germany (2011)
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…
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…