Neugebauer, J.: Ab initio guided design of materials with superior mechanical properties. Colloquium, Institut für Technologie, Karlsruhe, Germany (2011)
Elstnerová, P.; Friák, M.; Neugebauer, J.: Enhancing mechanical properties of calcite by Mg substitutions - A Quantum-Mechanical Study. Multi-Scale Mechanics of Biological and Bio-Inspired Hierarchical Materials and Surfaces, Glasgow, UK (2011)
Dick, A.; Körmann, F.; Abbasi, A.; Hickel, T.; Neugebauer, J.: Towards an ab initio based understanding of deformation mechanisms in high-manganese Steels. 1st Int. Conf. on High Manganese Steels, Seoul, South Korea (2011)
Neugebauer, J.: Accuracy and limitations of ab initio approaches in predicting free energies for binaries and unstable phases. CALPHAD Workshop, Rio de Janeiro, Brazil (2011)
Fehr, M.; Schnegg, A.; Teutloff, C.; Bittl, R.; Astakhov, O.; Finger, F.; Pfanner, G.; Freysoldt, C.; Neugebauer, J.; Rech, B.et al.; Lips, K.: A Detailed Investigation of Native and Light-induced Defects in Hydrogenated Amorphous Silicon by Electron-spin Resonance. MRS Spring Meeting and Exhibit 2011, San Francisco, CA, USA (2011)
Elstnerová, P.; Friák, M.; Neugebauer, J.: Enhancing mechanical properties of calcite by Mg substitutions - A quantum-mechanical study. EuroBioMat - European Symposium on Biomaterials and Related Areas, Jena, Germany (2011)
Pfanner, G.; Freysoldt, C.; Neugebauer, J.: EPR parameters of the dangling bond defect in crystalline and amorphous silion: A DFT-study. APS march meeting 2011, Dallas, TX, USA (2011)
Todorova, M.; Valtiner, M.; Neugebauer, J.: Hydrogen adsorption on polar ZnO(0001)–Zn - Extending equilibrium surface phase diagrams to kinetically stabilised structures. March meeting of the American Physical Society (APS), Dallas, TX, USA (2011)
Aydin, U.; Boeck, S.; Hickel, T.; Neugebauer, J.: Hydrogen solution enthalpies derived from first principles: Chemical trends along the series of transition metals. DPG Frühjahrstagung 2011, Dresden, Germany (2011)
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
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…
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…
Electron microscopes offer unique capabilities to probe materials with extremely high spatial resolution. Recent advancements in in situ platforms and electron detectors have opened novel pathways to explore local properties and the dynamic behaviour of materials.