Publications of Jörg Neugebauer

Zhang, X.; Hickel, T.; Rogal, J.; Neugebauer, J.: Interplay between interstitial displacement and displacive lattice transformations. Physical Review B 94 (10), 104109 (2016)

Fabritius, H.-O.; Ziegler, A. S.; Friák, M.; Nikolov, S. D.; Huber, J.; Seidl, B.; Lu, J.; Janus, A. M.; Petrov, M.; Zhu, L.-F. et al.; Hemzalová, P.; Hemzalová, P.; Hild, S.; Raabe, D.; Neugebauer, J.: Functional adaptation of crustacean exoskeletal elements through structural and compositional diversity: a combined experimental and theoretical study. Bioinspiration & Biomimetics 11 (5), 055006 (2016)

Aksyonov, D. A.; Hickel, T.; Neugebauer, J.; Lipnitskii, A. G.: The impact of carbon and oxygen in alpha-titanium: ab initio study of solution enthalpies and grain boundary segregation. Journal of Physics: Condensed Matter 28 (38), 385001 (2016)

Huang, L.; Grabowski, B.; Zhang, J.; Lai, M.; Tasan, C. C.; Sandlöbes, S.; Raabe, D.; Neugebauer, J.: From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium-transition metal alloys. Acta Materialia 113, pp. 311 - 319 (2016)

Bleskov, I.; Hickel, T.; Neugebauer, J.; Ruban, A. V.: Impact of local magnetism on stacking fault energies: A first-principles investigation for fcc iron. Physical Review B 93 (21), 214115 (2016)

Alling, B.; Körmann, F.; Grabowski, B.; Glensk, A.; Abrikosov, I. A.; Neugebauer, J.: Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics. Physical Review B 93 (22), 224411 (2016)

Hüter, C.; Friák, M.; Weikamp, M.; Neugebauer, J.; Goldenfeld, N. D.; Svendsen, B.; Spatschek, R. P.: Nonlinear elastic effects in phase field crystal and amplitude equations: Comparison to ab initio simulations of bcc metals and graphene. Physical Review B 93 (21), 214105 (2016)

Huber, L.; Grabowski, B.; Militzer, M.; Neugebauer, J.; Rottler, J.: A QM/MM approach for low-symmetry defects in metals. Computational Materials Science 118, pp. 259 - 268 (2016)

Nematollahi, G. A.; Grabowski, B.; Raabe, D.; Neugebauer, J.: Multiscale description of carbon-supersaturated ferrite in severely drawn pearlitic wires. Acta Materialia 111, pp. 321 - 334 (2016)

Di Stefano, D.; Nazarov, R.; Hickel, T.; Neugebauer, J.; Mrovec, M.; Elsässer, C.: First-principles investigation of hydrogen interaction with TiC precipitates in alpha-Fe. Physical Review B 93 (18), 184108 (2016)

Freysoldt, C.; Lange, B.; Neugebauer, J.; Yan, Q.; Lyons, J. L.; Janotti, A.; Van de Walle, C. G.: Electron and chemical reservoir corrections for point-defect formation energies. Physical Review B 93 (16), 165206 (2016)

Körmann, F.; Hickel, T.; Neugebauer, J.: Influence of magnetic excitations on the phase stability of metals and steels. Current Opinion in Solid State and Materials Science 20 (2), pp. 77 - 84 (2016)

Leyson, G.; Grabowski, B.; Neugebauer, J.: Multiscale modeling of hydrogen enhanced homogeneous dislocation nucleation. Acta Materialia 107, pp. 144 - 151 (2016)

Löffler, A.; Zendegani, A.; Gröbner, J.; Hampl, M.; Schmid-Fetzer, R.; Engelhardt, H.; Rettenmayr, M. E.; Körmann, F.; Hickel, T.; Neugebauer, J.: Quaternary Al–Cu–Mg–Si Q Phase: Sample Preparation, Heat Capacity Measurement and First-Principles Calculations. Journal of Phase Equilibria 37 (2), pp. 119 - 126 (2016)

Raabe, D.; Roters, F.; Neugebauer, J.; Gutiérrez-Urrutia, I.; Hickel, T.; Bleck, W.; Schneider, J. M.; Wittig, J. E.; Mayer, J.: Ab initio-guided design of twinning-induced plasticity steels. MRS Bulletin 41 (4), pp. 320 - 325 (2016)

Yao, M.; Dey, P.; Seol, J. B.; Choi, P.-P.; Herbig, M.; Marceau, R. K. W.; Hickel, T.; Neugebauer, J.; Raabe, D.: Combined atom probe tomography and density functional theory investigation of the Al off-stoichiometry of κ-carbides in an austenitic Fe–Mn–Al–C low density steel. Acta Materialia 106, pp. 229 - 238 (2016)

Vatti, A. K.; Todorova, M.; Neugebauer, J.: Ab Initio Determined Phase Diagram of Clean and Solvated Muscovite Mica Surfaces. Langmuir 32 (4), pp. 1027 - 1033 (2016)

Körmann, F.; Ma, P.-W.; Dudarev, S. L.; Neugebauer, J.: Impact of magnetic fluctuations on lattice excitations in fcc nickel. Journal of Physics: Condensed Matter 28 (7), 076002 (2016)

Dutta, B.; Çaklr, A.; Giacobbe, C.; Al-Zubi, A.; Hickel, T.; Acet, M.; Neugebauer, J.: Ab initio Prediction of Martensitic and Intermartensitic Phase Boundaries in Ni–Mn–Ga. Physical Review Letters 116 (2), 025503 (2016)

Sawada, H.; Kawakami, K.; Körmann, F.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Partitioning of Cr and Si between cementite and ferrite derived from first-principles thermodynamics. Acta Materialia 102, pp. 241 - 250 (2016)