Publications of J. Neugebauer

Elstnerová, P.; Friák, M.; Šob, M.; Neugebauer, J.: Prediction of the Ground State of NiN and Ni₂N within the Quantum Mechanical Study. Multiscale Design of Advanced Materials, Brno, Czech Republic (2011)

Hickel, T.; Glensk, A.; Grabowski, B.; Neugebauer, J.: Ab initio up to the melting point: Integrated approach to derive accurate thermodynamic data for Al alloys. European Aluminium Association, European Aluminium Technology Platform, Working Group 5: Predictive Modelling, 5th workshop: ab initio modelling, Aachen, Germany (2011)

Fabritius, H.; Nikolov, S.; Karsten, S.; Ziegler, A.; Seidl, B.; Friák, M.; Elstnerová, P.; Hild, S.; Huemer, K.; Raabe, D. et al.; Neugebauer, J.: Function-related Variations in Structure and Composition of Crustacean Cuticle. MRS Fall Meeting 2011, Boston, MA, USA (2011)

Hickel, T.; Al-Zubi, A.; Neugebauer, J.: Ab initio based prediction of phase diagrams: Application to magnetic shape-memory alloys. 9. Materialwissenschaftlicher Tag der Ruhr-Universtät Bochum, Bochum, Germany (2011)

Neugebauer, J.: Fully ab initio determination of free energies: Methodological challenges and applications. Conference on Computational Physics (CCP2011), Gatlinburg, TN, USA (2011)

Ponge, D.; Millán, J.; Yuan, L.; Sandlöbes, S.; Kostka, A.; Choi, P.; Hickel, T.; Neugebauer, J.; Raabe, D.: Nanostructuring of 100 thousand tons. GDCh Kolloquium Universität Duisburg-Essen, Essen, Germany (2011)

Sandlöbes, S.; Friák, M.; Dick, A.; Zaefferer, S.; Pei, Z.; Neugebauer, J.; Raabe, D.: The effect of rare earth elements on the mechanical properties of Mg - Theory and experiment. MagNET Workshop 6, Hamilton, ON, Canada (2011)

Duff, A.; Lymperakis, L.; Neugebauer, J.: Ab-initio Study of Indium Adsorption in c-plane InGaN. SINOPLE meeting, Düsseldorf, Germany (2011)

Freysoldt, C.; Pfanner, G.; Neugebauer, J.: The dangling-bond defect in amorphous silicon: Insights from theoretical calculations of the EPR parameters. Workshop on Advanced EPR for material and solar energy research, Berlin, Germany (2011)

Izanlou, A.; Todorova, M.; Friák, M.; Palm, M.; Neugebauer, J.: Theoretical study of the environmental effect of H-containing gases on Fe–Al surfaces. FeAl2011, Discussion Meeting on the Development of Innovative Iron Aluminium Alloys, Lanzarote, Canary Islands, Spain (2011)

Neugebauer, J.: Doping and growth issues in group-III nitrides: An ab initio perspective. Workshop on III-Nitrides Growth, Characterization and Simulation, Berlin, Germany (2011)

Neugebauer, J.: Ab initio guided materials characterization and design. Science Vision for the European Spallation Source, Bad Reichenhall, Germany (2011)

Fabritius, H.; Karsten, S.; Nikolov, S.; Hild, S.; Ziegler, A.; Friák, M.; Elstnerová, P.; Neugebauer, J.; Raabe, D.: Function-related variations in the design principles of cuticle forming the exoskeleton of Crustacea. Euromat 2011 Conference, Montpellier, France (2011)

Elstnerová, P.; Friák, M.; Neugebauer, J.: Enhancing mechanical properties of calcite by Mg substitutions - A Quantum-Mechanical Study. 12th International Symposium on Physics of Materials, Prague, Czech Republic (2011)

Haghighat, S. M. H.; von Pezold, J.; Schäublin, R.; Neugebauer, J.; Raabe, D.: Atomistic modeling of the mobility of the ½a₀<111> screw dislocation in iron. E-MRS Fall Meeting, Warsaw, Poland (2011)

Hickel, T.; Ismer, L.; Nazarov, R.; von Pezold, J.; Friák, M.; Neugebauer, J.: Ab initio investigation of hydrogen solubility and mobility in steels: Indentification of hydrogen related mechanisms in steels. Steel Hydrogen Conference, Gent, Belgium (2011)

Neugebauer, J.: Ab initio based modeling of structural materials with superior properties: From a predictive thermodynamic description to tailored mechanical properties. EUROMAT 2011, Montpellier, France (2011)

Nazarov, R.; Hickel, T.; Neugebauer, J.: Ab-initio based thermodynamics and kinetics of superabundant vacancies in fcc. ICMM, Paris, France (2011)

Freysoldt, C.; Pfanner, G.; Neugebauer, J.: The Dangling-Bond Defect in Amorphous Silicon: Statistical Random Versus Kinetically Driven Defect Geometries. 24th International Conference on Amorphous and Nanocrystalline Semiconductors (ICANS 24), Nara, Japan (2011)

Gutierrez-Urrutia, I.; Dick, A.; Hickel, T.; Neugebauer, J.; Raabe, D.: Understanding TWIP steel microstructures by using advanced electron microscopy and ab initio predictions. International Conference on Processing & Manufacturing of Advanced Materials THERMEC 2011, Québec City, QC, Canada (2011)