Neugebauer, J.: Fully ab initio determination of free energies: Basis for inverse approaches in materials design. MRS Fall Meeting, Boston, MA, USA (2012)
Sandlöbes, S.; Friák, M.; Dick, A.; Zaefferer, S.; Pei, Z.; Zhu, L.-F.; Sha, G.; Ringer, S.; Neugebauer, J.; Raabe, D.: Combining ab initio calculations and high resolution experiments to improve the understanding of advanced Mg-Y and Mg-RE alloys. 7th Annual Conference of the ARC Centre of Excellence for Design in Light Metals, Melbourne, VIC, Australia (2012)
Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: The influence of magnetic excitations on the phase stability of metals and steels. Seminar Talk at Institute for Pure and Applied Math, UCLA, University of California, Los Angeles, CA, USA (2012)
Neugebauer, J.: Ab initio based multiscale modeling of structural materials: From a predictive thermodynamic description to tailored mechanical properties. MMM 2012 - Multiscale Materials Modeling Conference, Singapore City, Singapore (2012)
Neugebauer, J.: Ab initio computation of free energies. MDWS1: Workshop on Quantum and Atomistic Modeling of Materials Defects, Los Angeles, CA, USA (2012)
Schulz, T.; Remmele, T.; Markurt, T.; Korytov, M.; Albrecht, M.; Duff, A.; Lymperakis, L.; Neugebauer, J.: Alloy fluctuations in III-Nitrides revisited by aberration corrected transmission electron microscopy. International Workshop on Nitride Semiconductors 2012, Sapporo, Japan (2012)
Nazarov, R.; Hickel, T.; Neugebauer, J.: Consequences of H-Vacancy Interactions: An Ab Initio Insight. International Hydrogen Conference, Jackson Lake Lodge, Moran, WY, USA (2012)
Neugebauer, J.: Understanding H-embrittlement in high-strength steels by ab initio methods. 2012 International Hydrogen Conference, Moran, WY, USA (2012)
Neugebauer, J.: Density functional theory: From the chemical bond to microstructural information. Workshop Multiscale Material Modeling 2012, Bad Herrenalb, Germany (2012)
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…