Publications of J. Neugebauer

Pfanner, G.; Freysoldt, C.; Neugebauer, J.: The dangling-bond defect in amorphous silicon: Insights from ab initio calculations of EPR parameters. 1st Austrian-German workshop on computational materials design, Kramsach, Austria (2012)

Aydin, U.; Hickel, T.; Neugebauer, J.: Solution enthalpy of hydrogen in 3d transition metals and neighboring elements. 1st Austrian/German Workshop on Computational Materials Design, Kramsach, Austria (2012)

Bleskov, I.; Hickel, T.; Neugebauer, J.: Ab initio investigation of the stacking fault in Fe-based alloys. 1st Austrian-German workshop on Computational Materials Design, Kramsach, Austria (2012)

Dutta, B.; Hickel, T.; Neugebauer, J.: Ab-initio calculation of phonons in disordered systems. 1st Austrian-German Workshop on Computational Materials Design, Kramsach, Austria (2012)

Izanlou, A.; Todorova, M.; Friák, M.; Neugebauer, J.: Ab initio study of stability of Fe₃Al surfaces in contact with an oxygen atmosphere. 1st Austrian/German Workshop on Computational Materials Design, Kramsach, Austria (2012)

Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron. 1st Austrian/German Workshop on Computational Materials Design, Kramsach, Austria (2012)

Lange, B.; Freysoldt, C.; Neugebauer, J.: Point-defect energetics from LDA, PBE, and HSE: Different functionals, different energetics? 1.st Austrian/German Workshop on Computational Materials Design, Kramsach, Tyrol, Austria (2012)

von Pezold, J.; Udyansky, A.; Neugebauer, J.: Understanding H-H interactions in fcc metals. 1st Austrian-german workshop on Computational Materials Design, Kramsach, Austria (2012)

Friák, M.; Petrov, M.; Nikolov, S.; Sachs, C.; Fabritius, H.-O.; Elstnerová, P.; Ma, D.; Lymperakis, L.; Raabe, D.; Hild, S. et al.; Ziegler, A. S.; Neugebauer, J.: Arthropod cuticle: A biological multi-functional composite used as template for nano-to-macro-scale hierarchical modelling. EURO Bio-inspired Materials, International School and Conference on Biological Materials Science, Potsdam, Germany (2012)

Haghighat, S. M. H.; von Pezold, J.; Neugebauer, J.; Raabe, D.: Effect of local stress state on the glide of ½a₀<111> screw dislocation in bcc-Fe. 1st Austrian-German Workshop on Computational Materials Design, Kramsach, Austria (2012)

Janus, A.; Fabritius, H.; Lu, J.; Raabe, D.; Friák, M.; Elstnerová, P.; Neugebauer, J.; Nikolov, S.: Structural interfaces enable function-related variations of properties in the exoskeleton of crustacea. Ringberg Symposium 2012: Generation of Inorganic Functional Materials Implementation of Biomineralization Principles, Rottach-Egern, Germany (2012)

Körmann, F.; Dick, A.; Hickel, T.; Neugebauer, J.: The influence of magnetic excitations on the phase stability of metals and steels. ADIS2012: Thermodynamics and Kinetics, Ringberg, Germany (2012)

Nazarov, R.; Hickel, T.; Neugebauer, J.: Thermodynamics and kinetics of H interaction with vacancies in fcc metals. ADIS 2012 Workshop, Ringberg, Germany (2012)

Nematollahi, A.; von Pezold, J.; Neugebauer, J.; Raabe, D.: Thermodynamics of the strain-induced dissolution of cementite in pearlitic structure steel: An ab-initio study. 1st Austrian-German workshop on Computational Materials Design, Kramsach, Austria (2012)

Neugebauer, J.: Fully ab initio determination of free energies: Application to modern high-strength steels. Mini2012 Workshop, Barcelona, Spain (2012)

Neugebauer, J.: Ab initio guided materials design: Concepts, prospects and challenges. Seminar talk at Universität Münster, Münster, Germany (2012)

Race, C. P.; von Pezold, J.; Neugebauer, J.: Grain boundary migration via the nucleation and growth of islands in molecular dynamics. 1st Austrian-German Workshop on Computational Materials Design, Kramsach, Austria (2012)

Spatschek, R.; Korbmacher, D.; von Pezold, J.; Hüter, C.; Brinckmann, S.; Neugebauer, J.: Scale bridging modeling of hydrogen embrittlement. MMM 2012, Singapore City, Singapore (2012)

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)