Uijttewaal, M.; Hickel, T.; Neugebauer, J.: Ab initio investigation of temperature dependent effects in Ni_{2}MnGa: The pre-martensitic transition. Convention of the SPP 1239, Castle Eichholz in Wesseling, Germany (2007)
Friák, M.; Sander, B.; Ma, D.; Raabe, D.; Neugebauer, J.: Theory-guided design of Ti-binaries for human implants. XVI. International Materials Research Congress, Cancun (Merrida), Mexico (2007)
Petrov, M.; Lymperakis, L.; Neugebauer, J.; Stefaniuk, R.; Dluzewski, P.: Nonlinear Elastic Effects in Group III-Nitrides: From ab-initio to Finite Element Calculation. 17th International Conference on Computer Methods in Mechanics CMM-2007, Spala, Poland (2007)
Petrov, M.; Lymperakis, L.; Neugebauer, J.; Stefaniuk, R.; Dluzewski, P.: Nonlinear Elastic Effects in Group III-Nitrides: From ab-initio to Finite Element Calculation. 17th International Conference on Computer Methods in Mechanics CMM-2007, Spala, Poland (2007)
Neugebauer, J.: Thermodynamic versus Kinetic Stabilization of Short and Long-Range Order in Nitride Based Alloys. Multiscale approach to alloys: advances and challenges, Sigtuna, Sweden (2007)
Neugebauer, J.: Ab initio Determination of Thermodynamic Quantities: Status and Perspectives. The first Sino-German Symposium on Computational Thermodynamics and Kinetics and their Applications to Solidification, Changsha, China (2007)
Hickel, T.; Grabowski, B.; Uijttewaal, M.; Neugebauer, J.: Determination of symmetry-reduced structures by a soft-phonon analysis in magnetic shape memory alloys. Physics Seminar of Loughborough University, Loughborough, UK (2007)
Neugebauer, J.: Computer assisted design of metastable alloys. Leibniz-Institut für Festkörper und Werkstoffforschung International Workshop, Dresden, Germany (2007)
Marquardt, O.; Hickel, T.; Neugebauer, J.: Application of the 8-band k.p-formalism to semiconductor nanostructures. Forschergruppentreffen Uni Bremen, Bremen, Germany (2007)
Neugebauer, J.: Ab initio based growth simulations of group-III-nitrides. Fifth International Conference on Solid State Crystals & Eight Polish Conference on Crystal Growth, Zakopane, Poland (2007)
Hickel, T.; Grabowski, B.; Neugebauer, J.; Marquardt, O.: Department of Computational Materials Design: Present activities and future research. Guided tour in the MPIE of IMPRS-SurMat, Duesseldorf, Germany (2007)
Friák, M.; Sander, B.; Ma, D.; Raabe, D.; Neugebauer, J.: Ab initio prediction of elastic and thermodynamic properties of metals. Seminar in Friedrich-Alexander-Universitaet, Erlangen-Nürnberg, Germany (2007)
Abu-Farsakh, H.; Neugebauer, J.: In-N anti-correlation in InGaAsN alloys: The delicate interplay between adatom thermodynamics and kinetics. Spring meeting of the German Physical Society (DPG), Regensburg, Germany (2007)
Friák, M.; Neugebauer, J.; Sander, B.; Raabe, D.: Theory-guided design of Ti-based binaries for human implants. Spring meeting of the German Physical Society (DPG), Regensburg, Germany (2007)
Grabowski, B.; Hickel, T.; Neugebauer, J.: Ab initio calculation of free energies and thermodynamic properties of fcc metals. Spring meeting of the German Physical Society (DPG), Regensburg, Germany (2007)
Ismer, L.; Ireta, J.; Neugebauer, J.: Why are pi-helices so seldomly observed in proteins. Spring meeting of the German Physical Society (DPG), Regensburg, Germany (2007)
Kim, O.; Friák, M.; Neugebauer, J.: Ab initio study of the carbon-carbon interaction in iron. Spring meeting of the German Physical Society (DPG), Regensburg, Germany (2007)
Lymperakis, L.; Neugebauer, J.: Ab-initio based multiscale analysis of the 5D configurational space of Grain Boundaries in Aluminum. Spring meeting of the German Physical Society (DPG), Regensburg, Germany (2007)
Marquardt, O.; Hickel, T.; Grabowski, B.; Boeck, S.; Neugebauer, J.: Implementation and application of the k.p-formalism to electronic structure and Coulomb matrix elements. Spring meeting of the German Physical Society (DPG), Regensburg, Germany (2007)
Petrov, M.; Lymperakis, L.; Neugebauer, J.: Nonlinear Elastic Effects in Group III-Nitrides. Spring meeting of the German Physical Society (DPG), Regensburg, Germany (2007)
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
Hydrogen in aluminium can cause embrittlement and critical failure. However, the behaviour of hydrogen in aluminium was not yet understood. Scientists at the Max-Planck-Institut für Eisenforschung were able to locate hydrogen inside aluminium’s microstructure and designed strategies to trap the hydrogen atoms inside the microstructure. This can…
The structure of grain boundaries (GBs) is dependent on the crystallographic structure of the material, orientation of the neighbouring grains, composition of material and temperature. The abovementioned conditions set a specific structure of the GB which dictates several properties of the materials, e.g. mechanical behaviour, diffusion, and…
The project aims to study corrosion, a detrimental process with an enormous impact on global economy, by combining denstiy-functional theory calculations with thermodynamic concepts.