Publications of J. Neugebauer

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

Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron. DPG Frühjahrstagung 2012, Berlin, Germany (2012)

Palumbo, M.; Fries, S. G.; Hammerschmidt, T.; Drautz, R.; Körmann, F.; Hickel, T.; Neugebauer, J.: SAPIENS, a DFT and experimental based thermophysical database for pure elements. DPG Frühjahrstagung 2012, Berlin, Germany (2012)

Pfanner, G.; Freysoldt, C.; Neugebauer, J.: The dangling-bond defect in amorphous silicon: Insights from ab initio calculations of EPR parameters. DPG Frühjahrstagung 2012, Berlin, Germany (2012)

Bauer, K. D.; Todorova, M.; Hingerl, K.; Neugebauer, J.: Ab-initio Study on Liquid Metal Embrittlement in the Fe/Zn System. DPG Frühjahrstagung 2012, Bochum, Germany (2012)

Cheng, S.-T.; Todorova, M.; Neugebauer, J.: Interactions of 2^nd row high electron affinity elements with Mg(0001). DPG Frühjahrstagung 2012, Berlin, Germany (2012)

Nematollahi, A.; von Pezold, J.; Neugebauer, J.; Raabe, D.: Decomposition of cemetite under strain in pearlitic. DPG Frühjahrstagung 2012, Berlin, Germany (2012)

Todorova, M.; Neugebauer, J.: On the accuracy of ion hydration energies - An ab-initio study. DPG Frühjahrstagung 2012, Berlin, Germany (2012)

Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Fully ab initio determination of anharmonic contributions by efficient sampling strategies. DPG Frühjahrstagung 2012, Berlin, Germany (2012)

Izanlou, A.; Todorova, M.; Friák, M.; Neugebauer, J.: Ab initio study of stability of Fe₃Al surfaces in contact with an oxygen atmosphere. DPG Frühjahrstagung 2012, Berlin, Germany (2012)

Nazarov, R.; Hickel, T.; Neugebauer, J.: Impact of alloying elements on H solubility in steels. DPG Frühjahrstagung 2012, Berlin, Germany (2012)

Race, C. P.; von Pezold, J.; Neugebauer, J.: Simulations of grain boundary migration via the nucleation and growth of islands. DPG Frühjahrstagung 2012, Berlin, Germany (2012)

Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Fully ab initio determination of anharmonic contributions by efficient sampling strategies. TMS 2012, Orlando, FL, USA (2012)

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)