Publications of J. Neugebauer

Friák, M.; Petrov, M.; Nikolov, S.; Sachs, C.; Fabritius, H. O.; Elstnerová, P.; Ma, D.; Lymperakis, L.; Raabe, D.; Hild, S. et al.; Zigler, A.; Neugebauer, J.: Quantum-mechanics-based study of multi-scale elastic properties of hierarchical biocomposites. Prospects of bionics for functional Materials Science, Montan University Leoben, Leoben, Austria (2010)

von Pezold, J.; Dick, A.; Firák, M.; Neugebauer, J.: Accurate description of elastic properties of random alloys with minimum supercell sizes. Psi-k 2010 Conference, Berlin, Germany (2010)

Abbasi, A.; Dick, A.; Hickel, T.; Neugebauer, J.: The influence of interstitial carbon on the stacking fault energy of Fe based materials. Psi-k Conference 2010, Berlin, Germany (2010)

Elstnerova, P.; Friák, M.; Hickel, T.; Fabritius, H.; Raabe, D.; Ziegler, A.; Hild, S.; Neugebauer, J.: Enhancing mechanical properties of calcite by Mg substitutions: An ab initio study. Psi-k Conference 2010, Berlin, Germany (2010)

Friák, M.; Petrov, M.; Nikolov, S.; Sachs, C.; Fabritius, H. O.; Elstnerová, P.; Ma, D.; Lymperakis, L.; Raabe, D.; Hild, S. et al.; Zigler, A.; Neugebauer, J.: Ab initio based study of multi-scale elastic properties of hierarchical biocomposites. Psi_k Conference 2010, Berlin, Germany (2010)

Hickel, T.; Körmann, F.; Dick, A.; Neugebauer, J.: Fully ab initio based determination of magnetic contributions to the free energy of metals. Psi-k Conference 2010, Berlin, Germany (2010)

Lange, B.; Freysoldt, C.; Neugebauer, J.: Constructing optimized atomic basis-sets with PW accuracy. Psi-k Conference 2010, Berlin, Germany (2010)

Nazarov, R.; Hickel, T.; Neugebauer, J.: Superabundant vacancies in fcc Fe: A combination of ab-initio, thermodynamic and kinetic approaches. Psi-k Conference 2010, Berlin, Germany (2010)

Pfanner, G.; Freysoldt, C.; Neugebauer, J.: EPR hyperfine tensors of the dangling bond defect in crystalline and amorphous silicon. Psi-k Conference 2010, Berlin, Germany (2010)

Udyansky, A.; von Pezold, J.; Dick, A.; Neugebauer, J.: Order/disorder transition of defects in ferrite: Ab initio based multi-scale approach. Psi-k 2010 Conference, Ab initio calculations of processes in materials and (bio)molecules, Berlin, Germany (2010)

Zhu, L.-F.; Friák, M.; Schlieter, A.; Kühn, U.; Eckert, J.; Emmerich, H.; Neugebauer, J.: First principles study of thermodynamic, structural and elastic properties of eutectic Ti–Fe alloys. Psik-2010 Conference, Berlin, Germany (2010)

Friák, M.; Counts, W. A.; Raabe, D.; Neugebauer, J.: Identification of fundamental materials-design limits in ultra light-weight Mg–Li alloys via quantum-mechanical calculations. Materials Science and Engineering 2010, Darmstadt, Germany (2010)

Friák, M.; Deges, J.; Stein, F.; Palm, M.; Frommeyer, G.; Neugebauer, J.: Ab inito study on elastic properties of Fe₃Al-based alloys. Materials Science and Engineering 2010, Darmstadt, Germany (2010)

Friák, M.; Petrov, M.; Nikolov, S.; Sachs, C.; Fabritius, H.; Elstnerova, P.; Ma, D.; Lymperakis, L.; Raabe, D.; Hild, S. et al.; Zigler, A.; Neugebauer, J.: Arthropod cuticle: A biological multi-functional composite used as template for nano-to-macro-scale hierarchical modeling. Materials Science and Engineering 2010, Darmstadt, Germany (2010)

Liot, F.; Friák, M.; Hickel, T.; Neugebauer, J.: Ab initio study of thermodynamic, structural and elastic properties of Al-/Si-substituted Laves phase Fe₂Nb. Materials Science and Engineering 2010, Darmstadt, Germany (2010)

von Pezold, J.; Dick, A.; Friák, M.; Neugebauer, J.: Accurate description of elastic properties of random alloys with minimum supercell sizes. Materials Science and Engineering 2010, Darmstadt, Germany (2010)

Todorova, M.; Valtiner, M.; Grundmeier, G.; Neugebauer, J.: Temperature Stabilised surface reconstructions at polar ZnO(0001). Gordon Research Seminar ''Corrosion - Aqueous'', Colby-Sawyer College, New London, NH, USA (2010)

Dick, A.; Hickel, T.; Neugebauer, J.: Structure and Energetics of the Stacking Faults in Austenitic FeMn Alloys Studied by First Principles Calculations. 139th Annual Meeting of the Minerals, Metals and Materials Society (TMS), Seattle, WA, USA (2010)

von Pezold, J.; Dick, A.; Friák, M.; Neugebauer, J.: Accurate description of elastic properties of random alloys with minimum supercell sizes. 139th Annual Meeting of the Minerals, Metals and Materials Society (TMS), Seattle, WA, USA (2010)

Aydin, U.; Ismer, L.; Hickel, T.; Neugebauer, J.: Chemical trends of the solution enthalpy of dilute hydrogen in 3d transition metals, derived from first principles. Summer School: Computational Materials Science, San Sebastian, Spain (2010)