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)
Race, C. P.; von Pezold, J.; Neugebauer, J.: Simulations of Grain Boundary Migration via the Nucleation and Growth of Islands. MSE Congress 2012, Darmstadt, Germany (2012)
Albrecht, M.; Markurt, T.; Schulz, T.; Lymperakis, L.; Duff, A.; Neugebauer, J.; Drechsel, P.; Stauss, P.: Dislocation Mechanisms and Strain Relaxation in the Growth of GaN on Silicon Substrates for Solid State Lighting. International Conference on Extended Defects in Semiconductors, Thessaloniki, Greek (2012)
Körmann, F.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Advancing ab initio methods to finite temperatures: The opening of new routes in materials design. Seminar Talk at Institute on Quantum Materials Science, Yekaterinburg, Russia (2012)
Lymperakis, L.; Albrecht, M.; Neugebauer, J.: Excitonic emission from a-type screw dislocations in GaN. International Conference on Extended Defects in Semiconductors, Thessaloniki, Greek (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…
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…
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…