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)
Elstnerová, P.; Friák, M.; Neugebauer, J.: Ab initio study of calcite substituted by Mg and P. Seminar talk at Masaryk University, Brno, Czech Republic (2009)
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)
Elstnerová, P.; Friák, M.; Neugebauer, J.: Ab initio study of calcite substituted by Mg and P. Multiscale design modeling 2009, Brno, Czech Republic (2009)
Nikolov, S.; Petrov, M.; Lymperakis, L.; Friák, M.; Sachs, C.; Fabritius, H.; Neugebauer, J.; Raabe, D.: Extremal stiffness of crustacean cuticle through hierarchical optimization: Theory, modeling, and experiment. 3rd International Conference on Mechanics of Biomaterials & Tissues, multiscale modeling of tissue mechanical properties, Clearwater Beach, FL, USA (2009)
Counts, W. A.; Friák, M.; Raabe, D.; Neugebauer, J.: Ab initio Determined Fundamental Materials-design Limits in Mg–Li–X (X = Al, Si, Zn, Ca, Cu) Ternaries. Materials Research Society (MRS) meeting, Boston, MA, USA (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)
Freysoldt, C.; Neugebauer, J.: Theory of defect distribution at semiconductor interfaces based on ab-initio thermodynamics. MRS Fall Meeting, Boston, MA, USA (2009)
Freysoldt, C.; Neugebauer, J.: Calculation of defect distribution at interfaces from ab-initio-based thermodynamic data. MRS Fall Meeting, Boston, MA, USA (2009)
von Pezold, J.; Lymperakis, L.; Neugebauer, J.: Understanding embrittlement in metals: A multiscale study of the Hydrogen-enhanced local plasticity mechanism. Materials Research Society (MRS) 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)
Friak, M.; Raabe, D.; Neugebauer, J.: First-principles based multi-scale approaches to the elasticity of metallic polycrystals and hierarchical bio-composites. AICES meets MPIE workshop, Monschau, Germany (2009)
Lange, B.; Freysoldt, C.; Neugebauer, J.: Highly p-doped GaN:Mg! What hinders the thermal drive-out of hydrogen? 2. Klausurtagung des Graduierten Kollegs: Mikro und Nanostrukturen in der Optoelektronik, Bad Karlshafen, Germany (2009)
Elstnerová, P.; Friák, M.; Neugebauer, J.: Crustacean skeletal elements: Variations in the constructional morphology at different hierarchical levels. Seminar talk at Masaryk University, Brno, Czech Republic (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)
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
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…
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
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…
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 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…