Tillack, N.; Hickel, T.; Raabe, D.; Neugebauer, J.: Kinetic Monte Carlo simulations and ab initio studies of nano-precipitation in ferritic steels. Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria (2010)
Zhu, L.-F.; Dick, A.; Friák, M.; Hickel, T.; Neugebauer, J.: First principles study of thermodynamic, structural and elastic properties of eutectic Ti-Fe alloys. Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria (2010)
Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio up to the melting point: Efficient sampling strategies of anharmonic free energies. Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria (2010)
Hickel, T.; Uijttewaal, M.; Al-Zubi, A.; Neugebauer, J.: Ab initio simulation of magnetic shape memory alloys: The interplay of magnetic and vibrational degrees of freedom. Oberseminar: Ultraschnelle Dynamik in Festkörpern und an Grenzflächen, Fakultät für Physik, Universtität Duisburg-Essen, Duisburg, Germany (2010)
Hickel, T.; Neugebauer, J.: Simulation tools for ab initio steel design. CM Special Workshop on "Ab initio Description of Iron, Steel and Related Materials", MPIE, Düsseldorf, Germany (2009)
Nazarov, R.; Hickel, T.; Neugebauer, J.: Wasserstoff in X-IP Stahl (ab initio): Einfluss von Defekten auf die Energetik und Dynamik von Wasserstoff in Manganstählen. X-IP Workshop, Dortmund, Germany (2009)
Dick, A.; Hickel, T.; Neugebauer, J.: Ab Initio Interfacial Austenite/Martensite Energies for Accurate Stacking Fault Energy Calculations in High-Mn Steels. Materials Research Society 2010 Fall Meeting, Boston, MA, USA (2009)
Marquardt, O.; Hickel, T.; Neugebauer, J.: Polarization-induced charge carrier separation in realistic polar and nonpolar grown GaN quantum dots. Collaborative Conference on Interacting Nanostructures CCIN'09, San Diego, CA, USA (2009)
Hickel, T.; Al-Zubi, A.; Neugebauer, J.: Ab initio investigation of temperature dependent effects in magnetic shape memory Heusler alloys. SPP1239 Fokustreffen A "Fundamentals", Bonn, Germany (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)
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)
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)
Nazarov, R.; Hickel, T.; Neugebauer, J.: Wasserstoff in X-IP Stahl (ab initio): Einfluss von Defekten auf die Energetik und Dynamik von Wasserstoff in Manganstählen. X-IP Workshop, 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…
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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…
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