Ismer, L.; Hickel, T.; Neugebauer, J.: Effect of interstitial carbon on the magnetic structure of fcc iron: Towards an ab-initio understanding of austenitic steels. DPG Spring Meeting 2009, Dresden, 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. DPG Spring Meeting 2009, Dresden, Germany (2009)
Lange, B.; Freysoldt, C.; Neugebauer, J.: Role of the parasitic Mg3N2 phase in post-growth activation of p-doped Mg:GaN. DPG Frühjahrstagung, TU Dresden, Germany (2009)
Ma, D.; Friák, M.; Raabe, D.; Neugebauer, J.: Multi-physical alloy approaches to solid solution strengthening of Al. Deutsche Physikalische Gesellschaft 2009, Dresden, Germany (2009)
Marquardt, O.; Hickel, T.; Neugebauer, J.: Application of an eight-band k.p model to study III-nitride semiconductor. DPG Spring Meeting 2009, Dresden, Germany (2009)
Pfanner, G.; Freysoldt, C.; Neugebauer, J.: Ab-initio calculations of hyperfine parameters for various Si-dangling bond models. DPG spring meeting, TU Dresden, Germany (2009)
Todorova, M.; Ismer, L.; Neugebauer, J.: Role of anharmonic contributions for the elasticity of ice. Fruehjahrstagung der Deutschen Physikalischen Gesellschaft, Dresden, Germany (2009)
von Pezold, J.; Lymperakis, L.; Neugebauer, J.: A multiscale study of the Hydrogen-enhanced local plasticity mechanism (HELP). Fruehjahrstagung der Deutschen Physikalischen Gesellschaft 2009, Dresden, Germany (2009)
Hickel, T.; Uijttewaal, M.; Neugebauer, J.: First principles determination of phase transitions in magnetic shape memory alloys. APS March Meeting, Pittsburgh, PA, USA (2009)
Marquardt, O.; Hickel, T.; Neugebauer, J.: Investigation of group III-nitride semiconductor nanostructures using an eight-band k.p formalism. APS March meeting, Pittsburgh, PA, USA (2009)
Todorova, M.; Ismer, L.; Neugebauer, J.: Role of anharmonic contributions for the elasticity of ice. March meeting of the American Physical Society (APS), Pittsburg, USA (2009)
von Pezold, J.; Lymperakis, L.; Neugebauer, J.: A multiscale study of hydrogen embrittlement in metals: Revisitting the Hydrogen-enhanced local plasticity mechanism. APS March Meeting, Pittsburgh, PA, USA (2009)
Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G.: Fully ab initio supercell corrections for charged defects. APS march meeting, Pittsburgh, PA, USA (2009)
Neugebauer, J.: Materials design based on ab initio thermodynamics: Development of accurate and efficient multiscale strategies. IWOM3 – International Workshop on Multiscale Materials Modeling, Berlin, Germany (2009)
Hickel, T.; Uijttewaal, M.; Neugebauer, J.: Ab initio investigation of temperature dependent effects in magnetic shape memory Heusler alloys. SPP 1239 Convention, Duisburg, Germany (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
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 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…
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…
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…