Publications of J. Neugebauer

Friák, M.; Raabe, D.; Neugebauer, J.: Ab Initio Guided Design of Materials. In: Structural Materials and Processes in Transportation, pp. 481 - 495 (Eds. Lehmhus, D.; Busse, M.; Herrmann, A. S.; Kayvantash, K.). Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany (2013)

Nikolov, S.; Fabritius, H.-O.; Friák, M.; Raabe, D.; Neugebauer, J.: Hierarchical modeling of biological nanocomposites. In: Mechanics of Nanomaterials and Nanotechnology, pp. 199 - 224 (Eds. Kavardzhikov, V.; Parashkevova, L.; Baltov, A.). Institute of Mechanics - BAS, Sofia, Sofia, Bulgaria (2012)

Fabritius, H.; Sachs, C.; Raabe, D.; Nikolov, S.; Friák, M.; Neugebauer, J.: Chitin in the exoskeletons of arthropoda: From ancient design to novel materials science. In: Chitin, pp. 35 - 60 (Ed. editor), N. S. G. (.). Springer, Germany (2011)

McEniry, E.; Hickel, T.; Neugebauer, J.: Atomistic modelling of light-element co-segregation at structural defects in iron. 22nd European Conference on Fracture, ECF 2018, Belgrade, Serbia, August 25, 2018 - September 26, 2018. Procedia Structural Integrity 13, pp. 1099 - 1104 (2018)

Friák, M.; Holec, D.; Jirásková, Y.; Palm, M.; Stein, F.; Janičkovič, D.; Pizúrová, N.; Dymáček, P.; Dobeš, F.; Šesták, P. et al.; Fikar, J.; Šremr, J.; Nechvátal, L.; Oweisová, S.; Homola, V.; Titov, A.; Slávik, A.; Miháliková, I.; Pavlů, J.; Buršíková, V.; Neugebauer, J.; Boutur, D.; Lapusta, Y.; Šob, M.: Theory-guided Design of Novel Fe–Al-based Superalloys. In: Proc. Intermetallics 2017, pp. 123 - 125 (Eds. Heilmaier, M.; Krüger, M.; Mayer, S.; Palm, M.; Stein, F.). Intermetallics 2017, Educational Center Kloster Banz, Bad Staffelstein, Germany, October 02, 2017 - October 06, 2017. Conventus Congressmanagement & Marketing GmbH, Jena, Germany (2017)

Zendegani, A.; Šlapáková Poková, M.; Liebscher, C.; Stein, F.; Ladines, A. N. C.; Hammerschmidt, T.; Drautz, R.; Körmann, F.; Hickel, T.; Neugebauer, J.: Impact of Magnetism on the Stability of Topologically Close-packed (TCP) Phases in Fe–Nb Alloys. In: Proc. Intermetallics 2017, pp. 89 - 90 (Eds. Heilmaier, M.; Krüger, M.; Mayer, S.; Palm, M.; Stein, F.). Intermetallics 2017, Educational Center Kloster Banz, Bad Staffelstein, Germany, October 02, 2017 - October 06, 2017. Proc. Intermetallics 2017, Jena, Germany (2017)

Katnagallu, S.; Nematollahi, G. A.; Dagan, M.; Moody, M. P.; Grabowski, B.; Gault, B.; Raabe, D.; Neugebauer, J.: High Fidelity Reconstruction of Experimental Field Ion Microscopy Data by Atomic Relaxation Simulations. In: Proceedings of Microscopy & Microanaalysis 2017, Vol. 23, pp. 642 - 643. Microscopy and Microanalysis 2017, St. Louis, MO, USA, August 06, 2017 - August 10, 2017. Cambridge University Press, New York, NY, USA (2017)

Fultz, B. T.; Mauger, L.; Körmann, F.; Grabowski, B.; Lucas, M. S.; Muñoz, J. A.; Tracy, S. J.; Dutta, B.; Hickel, T.; Neugebauer, J.: Stabilization of bcc iron by magnon-phonon interactions. In: PTM 2015 - Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, pp. 709 - 710 (Eds. Chen, L.-Q.; Militzer, M.; Botton, G.; Howe, J.; Sinclair, C. W. et al.). International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, PTM 2015, Whistler, BC, Canada, June 28, 2015 - July 03, 2015. International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, Whistler, BC, Canada (2015)

Huber, L.; Grabowski, B.; Militzer, M.; Neugebauer, J.; Rottler, J.: Multi-scale quantum mechanical calculations of solute-grain boundary interaction. In: PTM 2015 - Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, pp. 779 - 784 (Eds. Chen, L.-Q.; Militzer, M.; Botton, G.; Howe, J.; Sinclair, C. W. et al.). International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, PTM 2015, Whistler, BC, Canada, June 28, 2015 - July 03, 2015. International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, Whistler, British Columbia (2015)

Korbmacher, D.; Glensk, A.; Grabowski, B.; Hickel, T.; Duff, A.; Finnis, M. W.; Neugebauer, J.: Ab initio description of the Ti BCC to ω transition at finite temperatures. In: PTM 2015 - Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, pp. 755 - 756 (Eds. Chen, L.-Q.; Militzer, M.; Botton, G.; Howe, J.; Sinclair, C. W. et al.). International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, PTM 2015, Whistler, BC, Canada, June 28, 2015 - July 03, 2015. International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, Whistler, BC, Canada (2015)

Neugebauer, J.; Glensk, A.; Leyson, G. P. M.; Körmann, F.; Grabowski, B.; Hickel, T.: Ab initio description of finite temperature phase stabilities and transformations. In: PTM 2015 - Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, pp. 751 - 752 (Eds. Chen, L.-Q.; Militzer, M.; Botton, G.; Howe, J.; Sinclair, C. W. et al.). International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, PTM 2015, Whistler, BC, Canada, June 28, 2015 - July 03, 2015. PTM 2015, Whistler, British Columbia (2015)

Friák, M.; Zhu, L.-F.; Lymperakis, L.; Titrian, H.; Aydin, U.; Janus, A. M.; Fabritius, H.-O.; Ziegler, A. S.; Nikolov, S. D.; Hemzalová, P. et al.; Raabe, D.; Neugebauer, J.: Quantum-mechanical study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals. In: Key Engineering Materials, Vol. 592-593, pp. 335 - 341. 7th International Conference on Materials Structure and Micromechanics of Fracture (MSMF 7), Brno, Czech Republic, July 01, 2013 - July 03, 2013. (2014)

Sandlöbes, S.; Friák, M.; Dick, A.; Zaefferer, S.; Yi, S.; Letzig, D.; Pei, Z.; Zhu, L.-F.; Neugebauer, J.; Raabe, D.: Complementary TEM and ab ignition study on the ductilizing effect of Y in solid solution Mg–Y alloys. In: Proceedings of the 9th Intern. Conference on Magnesium alloys and their applications, pp. 467 - 472. 9th Intern. Conference on Magnesium alloys and their applications, Vancouver, Canada, July 08, 2012 - July 12, 2012. (2012)

Hickel, T.; Nazarov, R.; von Pezold, J.; Friák, M.; Neugebauer, J.; Ismer, L.: Identification of hydrogen related mechanisms in steels using ab initio methods. Proceedings of Steel Hydrogen Conference, Ghent, Belgium, September 28, 2011. (2011)

Hickel, T.; Grabowski, B.; Körmann, F.; Neugebauer, J.: Advancing DFT to finite temperatures: Methods and applications in steel design. PSI-k Newsletter 105, pp. 22 - 50 (2011)

Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G.: Electrostatic interactions between charged defects in supercells. CECAM Workshop, Lausanne, Switzerland, June 08, 2009 - June 10, 2009. Physica Status Solidi B 248 (5), pp. 1067 - 1076 (2011)

Marquardt, O.; Schulz, S.; O’Reilly, E. P.; Freysoldt, C.; Boeck, S.; Hickel, T.; Neugebauer, J.: A flexible, plane-wave-based formulation of continuum elasticity and multiband k.p models. 11th Intern. Conference on Numerical Simulation of Optoelectronic Devices, Rome, Italy, September 05, 2011 - September 08, 2011., (2011)

Petrov, M.; Holec, D.; Lymperakis, L.; Neugebauer, J.; Humphreys, C. J.: Strain-induced effects on the electronic structure and N K-edge ELNES of wurtzite AlN and AlxGa1-xN. 17th International Conference on Microscopy of Semiconducting Materials 2011, University of Cambridge, UK, April 04, 2011 - April 07, 2011. Journal of Physics Conference Series 326, pp. 012016-1 - 012016-5 (2011)

Sandlöbes, S.; Schestakow, I.; Yi, S. B.; Zaefferer, S.; Chen, J.; Friák, M.; Neugebauer, J.; Raabe, D.: The relation between shear banding, microstructure and mechanical properties in Mg and Mg–Y alloys. 5th International Conference on Light Metals Technology V, Lüneburg, Germany, July 19, 2011 - July 22, 2011. Materials Science Forum 690, pp. 202 - 205 (2011)

Counts, W. A.; Friák, M.; Raabe, D.; Neugebauer, J.: Ab initio determined materials-design limits in ultra light-weight Mg-Li alloys. (2009)