Publications of J. Neugebauer

Grabowski, B.; Söderlind, P.; Hickel, T.; Neugebauer, J.: Ab Initio Thermodynamics of the fcc-bcc Transition in Ca Including All Relevant FiniteTemperature Excitation Mechanisms. TMS 2012, Orlando, FL, USA (2012)

Nazarov, R.; Hickel, T.; Neugebauer, J.: Accelerated self-diffusion in fcc metals due to H induced superabundant vacancies. TMS 2012 Meeting, Orlando, FL, USA (2012)

Elstnerová, P.; Friák, M.; Hickel, T.; Fabritius, H.-O.; Ma, D.; Raabe, D.; Ziegler, A. S.; Neugebauer, J.: On the Role of Mg Atoms in Calcite Crystals: An Ab Initio Study. EURO Bio-inspired Materials, International School and Conference on Biological Materials Science, Potsdam, Germany (2012)

Elstnerová, P.; Friák, M.; Hickel, T.; Fabritius, H.-O.; Raabe, D.; Ziegler, A. S.; Neugebauer, J.: On the role of Mg atoms in calcite crystals: An ab initio study. DPG Frühjahrstagung, Berlin, Germany (2012)

Freysoldt, C.; Wang, J.; Neugebauer, J.: Vibrational spectra of charged point defects in ionic oxides. DPG Frühjahrstagung 2012, Berlin, Germany (2012)

Hickel, T.; Dick, A.; Körmann, F.; Grabowski, B.; Neugebauer, J.: Advancing ab initio to finite temperatures for applications in materials design. DPG Frühjahrstagung 2012, Berlin, Germany (2012)

Neugebauer, J.: Long time scale simulations to determine accurate ab initio free energies. Beyond Molecular Dynamics (BEMOD) workshop, Dresden, Germany (2012)

Neugebauer, J.: Fully ab initio determination of free energies: Where do we stand? TMS Spring Meeting, Orlando, FL, USA (2012)

Ponge, D.; Millán, J.; Yuan, L.; Sandlöbes, S.; Kostka, A.; Choi, P.; Hickel, T.; Wittig, J.; Inden, G.; Assadi, H. et al.; Kirchheim, R.; Neugebauer, J.; Raabe, D.: Nanostructuring of 1 Mio tons: Designing ultrastrong and ductile steels. DPG meeting (Deutsche Physikalische Gesellschaft), Berlin, Germany (2012)

Ponge, D.; Millán, J.; Yuan, L.; Zaefferer, S.; Konijnenberg, P. J.; Khorashadizadeh, A.; Sandlöbes, S.; Gutiérrez-Urrutia, I.; Kostka, A.; Choi, P. et al.; Hickel, T.; Neugebauer, J.; Raabe, D.: The art of experimentation in micromechanics: Lattice defects in steels. GAMM Conference, Darmstadt, Germany (2012)

Sandlöbes, S.; Friak, M.; Pei, Z.; Zaefferer, S.; Yi, S.; Neugebauer, J.; Raabe, D.: Joint DFT and TEM study on the ductilizing effect of rare earth elements (RE) on Mg alloys. TMS 2012 Annual Meeting, Orlando, FL, USA (2012)

Ziegler, A.; Ruangchaj, S.; Seidl, B.; Huber, J.; Hild, S.; Reisecker, C.; Raabe, D.; Fabritius, H.; Janus, A.; Karsten, S. et al.; Lu, J.; Neugebauer, J.; Friák, M.; Elsternova, P.; Nikolov, S.: Crustacean skeletal elements: Variations in the constructional morphology at different hierarchical levels. DFG Winter School Priotity Programme 1420: "Biomimetic Materials Research: Functionality by Hierarchical Structuring of Materials", Potsdam, Germany (2012)

Lange, B.; Freysoldt, C.; Neugebauer, J.: Quantitativly optimized atomic orbitals (QUAMOLs) - SxQuamol. 1st International S/PHI/nX Developers Convention, Erkrath, Germany (2012)

Dutta, B.; Al-Zubi, A.; Hickel, T.; Neugebauer, J.: Ab-initio study of phase transitions in Magnetic Shape Memory Alloys. SPP1239 focus meeting, IFW Dresden, Germany (2012)

Nazarov, R.; Hickel, T.; Neugebauer, J.: Influence of alloying elements on solubility and diffusivity of H in different steel phases. HYDRAMYCROS Workshop, Ghent, Belgium (2012)

Nematollahi, A.; von Pezold, J.; Neugebauer, J.; Raabe, D.: Why do co-deformed composites have high strength after phase dissolution? SurMat Seminar 2012, Meschede, Germany (2012)

Raabe, D.; Ponge, D.; Choi, P.; Zaefferer, S.; Hickel, T.; Friák, M.; Neugebauer, J.: Nanostructuring of 1 Million tons: Designing steels using quantum mechanics and atom probe tomography. Seminar Talk at University of Saarland, Saarbrücken, Germany (2012)

von Pezold, J.; Lymperakis, L.; Neugebauer, J.: Towards an ab-initio based understanding of H-embrittlement: An atomistic study of the HELP mechanism. Joint Hydrogenius and ICNER International Workshop on Hydrogen-Materials Interactions, Kyushu, Japan (2012)

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)