Hickel, T.; Uijttewaal, M.; Grabowski, B.; Neugebauer, J.: Determination of symmetry reduced structures using a soft phonon analysis for magnetic shape memory alloys. Second Workshop on Theory meets Industry, Erwin-Schrödinger-Institute (ESI), Vienna, Austria, June 12, 2007 - June 14, 2007. Journal of Physics-Condensed Matter (6), 064219, (2008)
Hickel, T.; Uijttewaal, M.; Grabowski, B.; Neugebauer, J.: Determination of symmetry reduced structures by a soft-phonon analysis in Ni2MnGa. MRS Fall Meeting 2007, Boston, MA, USA, November 26, 2007 - November 30, 2007. Magnetic Shape Memory Alloys, (2008)
Nikolov, S.; Sachs, C.; Fabritius, H.; Raabe, D.; Petrov, M.; Friak, M.; Neugebauer, J.; Lymperakis, L.; Ma, D.: Hierarchical modeling of the mechanical properties of lobster cuticle from nano‐ up to macroscale: The influence of the mineral content and the microstructure. In: Proceedings of MMM 2008 "Computational Modeling of biological and soft condensed matter systems", pp. 667 - 670. 4th International Conference on Multiscale Materials Modeling, Tallahassee, FL, USA, October 27, 2008 - October 31, 2008. Dep. of Scientific Computing, Florida State University, USA (2008)
Kenmoe, S.; Todorova, M.; Biedermann, P. U.; Neugebauer, J.: Impact of the vapour pressure of water on the equilibrium shape of ZnO nanoparticles: An ab-initio study. In APS March Meeting 2014, abstract #Q2.009. APS March Meeting 2014 , Denver, CO, USA, March 03, 2014 - March 07, 2014. (2014)
Kenmoe, S.; Todorova, M.; Biedermann, P. U.; Neugebauer, J.: Impact of the vapour pressure of water on the equilibrium shape of ZnO nanoparticles: An ab-initio study. In DPG Spring Meeting 2014, Abstract: O50.6. DPG Spring Meeting 2014 , Dresden, Germany, March 30, 2014 - April 04, 2015. (2014)
Gong, Y.; Ikeda, Y.; Körmann, F.; Neugebauer, J.: Ab initio computation of phase stability and interstitial alloying in bcc compositionally complex alloys. International Conference on High-Entropy Materials (ICHEM 2023), Knoxville, TN, USA (2023)
Todorova, M.; Surendralal, S.; Wippermann, S. M.; Deißenbeck, F.; Neugebauer, J.: Processes at solid/liquid interfaces – insights from ab initio molecular dynamics simulations with potential control. AMaSiS 2021 Online - Applied Mathematics and Simulation for Semiconductors and Electrochemical Systems, Berlin, Germany (2021)
Neugebauer, J.: Ab initio descriptors to guide materials design in high-dimensional chemical and structural configuration spaces. Münchner Physik Kolloquium - Festkolloquium für Professor Winfried Petry, Technische Universität München, delivered online, München, Germany (2021)
Neugebauer, J.: Efficient sampling of high-dimensional chemical and thermodynamic configuration spaces. ELRC2020: Invitation to Complex High-Dimensional Energy Landscapes Reunion Conference II, Delivered online, Lake Arrowhead, CA, USA (2021)
Neugebauer, J.; Zendegani, A.; Hickel, T.: Defect phase diagrams as novel tool to understand and design tailored defect structures in advanced steels. Thermec2021, Virtual Meeting, Vienna, Austria (2021)
Todorova, M.; Surendralal, S.; Wippermann, S. M.; Deißenbeck, F.; Neugebauer, J.: Insights into processes at electrochemical solid/liquid interfaces from ab initio molecular dynamics simulations. ICTP-Workshop on “Physics and Chemistry of Solid/Liquid Interfaces for Energy Conversion and Storage”, Virtual Meeting, Trieste, Italy (2021)
Neugebauer, J.: Materials design by exploiting high-dimensional chemical and structural configuration spaces. Kolloquium im Rahmen des SFB 986, Technische Universität Hamburg-Harburg, Online Meeting, Hamburg-Harburg, Germany (2021)
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…
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…