Publications of Jörg Neugebauer

Zendegani, A.; Körmann, F.; Hickel, T.; Hallstedt, B.; Neugebauer, J.: Thermodynamic properties of the quaternary Q phase in Al–Cu–Mg–Si: a combined ab-initio, phonon and compound energy formalism approach. Materials Science and Engineering 2016 (MSE), Darmstadt, Germany (2016)

Zendegani, A.; Körmann, F.; Hickel, T.; Hallstedt, B.; Neugebauer, J.: Thermodynamic properties of the quaternary Q phase in Al–Cu–Mg–Si: a combined ab-initio, phonon and compound energy formalism approach. International Conference on Advanced Materials Modelling (ICAMM), Rennes, France (2016)

Neugebauer, J.: Ab initio description of defects in materials under extreme conditions. 2016 Joint ICTP-CAS-IAEA School and Workshop on Plasma-Material Interaction in Fusion Devices, Hefei, China (2016)

Gault, B.; Herbig, M.; Povstugar, I.; Liebscher, C.; Kuzmina, M.; Cojocaru-Mirédin, O.; Dehm, G.; Nematollahi, G. A.; Ponge, D.; Scheu, C. et al.; Stoffers, A.; Sandlöbes, S.; Neugebauer, J.; Raabe, D.: Atoms, ions, electrons: simulated, measured and manipulated. Workshop on Scientific Directions for Future Transmission Electron Microscopy, Jülich, Germany (2016)

Ponge, D.; Gault, B.; Herbig, M.; Liebscher, C.; Kuzmina, M.; Dehm, G.; Welsch, E. D.; Yao, M.; Hickel, T.; Li, Z. et al.; Tasan, C. C.; Neugebauer, J.; Scheu, C.; Stoffers, A.; Sandlöbes, S.; Raabe, D.: Chemo-Mechanics at Lattice Defects: from Mechanisms to Bulk Alloys. Gordon Research Conference on Thin Film & Small Scale Mechanical Behavior, Lewiston, ME, USA (2016)

Dutta, B.; Hickel, T.; Neugebauer, J.: Martensitic transformation in metamagnetic NiMnAl-based alloys: Insights for magnetocaloric properties. 2nd German-Dutch Workshop on Computational Materials Science, Domburg, The Netherlands (2016)

Zhu, L.-F.; Grabowski, B.; Neugebauer, J.: Development of methodologies to efficiently compute melting properties fully from ab initio. 2nd German-Dutch Workshop on Computational Materials Science, Domburg, The Netherlands (2016)

Neugebauer, J.: HPC-Based Quantum Mechanical Design of Engineering Materials. Exascale Computing Workshop during ICS 2016, Frankfurt, Germany (2016)

Neugebauer, J.: Hydrogen embrittlement research at the MPIE (Max-Planck-Institut für Eisenforschung). SNEAC Workshop Environmental Assisted Cracking, Trondheim, Norway (2016)

Gault, B.; Herbig, M.; Liebscher, C.; Kuzmina, M.; Dehm, G.; Mayer , J.; Ponge, D.; Scheu, C.; Stoffers, A.; Sandlöbes, S. et al.; Neugebauer, J.; Raabe, D.: Defect Segregation studied by Correlative Atom Probe Tomography and Electron Microscopy. Japan-Germany Joint Symposium on Advanced Characterization of Nanostructured Materials for Energy and Environment, Conference Center Mutterhaus, Düsseldorf, Germany (2016)

Dutta, B.; Hickel, T.; Neugebauer, J.: Phase diagrams in magnetic shape memory alloys: Insights obtained from ab initio thermodynamics. The forty-fifth International Conference on Computer Coupling of Phase Diagrams and Thermochemistry, Awaji Island, Hyogo, Japan (2016)

Neugebauer, J.: Ab initio determination of lattice stabilities and comparison to CALPHAD. Plenary talk, CALPHAD XLV Conference, Awaji Island, Japan (2016)

Dey, P.; Nazarov, R.; Dutta, B.; Yao, M.; Herbig, M.; Friák, M.; Hickel, T.; Raabe, D.; Neugebauer, J.: An ab-initio prediction of the off-stoichiometry of Fe–Mn–Al–C κ carbides. CALPHAD XLV, Awaji Island, Hyogo, Japan (2016)

Neugebauer, J.: Database concepts and ICME links for atomistic simulations. Plenary talk, 2nd International Workshop on Software Solutions for Integrated Computational Materials Engineering ICME 2016, Barcelona, Spain (2016)

Surendralal, S.; Todorova, M.; Neugebauer, J.: Automated calculations for charged point defects in MgO and α-Fe₂O₃. DPG-Frühjahrstagung 2016, Regensburg, Germany (2016)

Dutta, B.; Debashish, D.; Ghosh, S.; Sanyal, B.; Hickel, T.; Neugebauer, J.: Intricacies of phonon line shapes in random alloys: A first-principles study. DPG Spring Meeting of the Condensed Matter Section, Regensburg, Germany (2016)

Dey, P.; Nazarov, R.; Dutta, B.; Yao, M.; Herbig, M.; Friák, M.; Hickel, T.; Raabe, D.; Neugebauer, J.: Origin of the off-stoichiometry of Fe–Mn–Al–C κ carbides: An ab-initio explanation of atom probe tomography data. DPG 2016, Regensburg, Germany (2016)

Dutta, B.; Begum, V.; Hickel, T.; Neugebauer, J.: Impact of point defects on the phase stability in Heusler alloys: A first-principles study. DPG Spring Meeting of the Condensed Matter Section, Regensburg, Germany (2016)

Vatti, A. K.; Todorova, M.; Neugebauer, J.: Ab initio Determination of Formation Energies and Charge Transfer Levels of Charged Ions in Water. APS 2016, Baltimore, MD, USA (2016)

Vatti, A. K.; Todorova, M.; Neugebauer, J.: Formation Energy of Ions in Water using ab-initio Molecular Dynamics. DPG Frühjahrstagung 2016, Regensburg, Germany (2016)