Publications

Publications of Jörg Neugebauer

Journal Article (314)

21.
Journal Article
Sreekala, L.; Dey, P.; Hickel, T.; Neugebauer, J.: Unveiling nonmonotonic chemical trends in the solubility of H in complex Fe–Cr–Mn carbides by means of ab initio based approaches. Physical Review Materials 6 (1), 014403 (2022)
22.
Journal Article
Freysoldt, C.; Neugebauer, J.; Tan, A. M. Z.; Hennig, R. G.: Limitations of empirical supercell extrapolation for calculations of point defects in bulk, at surfaces, and in two-dimensional materials. Physical Review B 105 (1), 014103 (2022)
23.
Journal Article
Kim, S.-H.; Yoo, S.-H.; Chakraborty, P.; Jeong, J.; Lim, J.; El-Zoka, A.; Zhou, X.; Stephenson, L.; Hickel, T.; Neugebauer, J. et al.; Scheu, C.; Todorova, M.; Gault, B.: Understanding Alkali Contamination in Colloidal Nanomaterials to Unlock Grain Boundary Impurity Engineering. Journal of the American Chemical Society 144 (2), pp. 987 - 994 (2022)
24.
Journal Article
Bhatt, S.; Katnagallu, S.; Neugebauer, J.; Freysoldt, C.: Accurate computation of chemical contrast in field ion microscopy. Condensed Matter: Materials Science (2022)
25.
Journal Article
Kim, S.-H.; Yoo, S.-H.; Shin, S.; El-Zoka, A.; Kasian, O.; Lim, J.; Jeong, J.; Scheu, C.; Neugebauer, J.; Lee, H. et al.; Todorova, M.; Gault, B.: Controlled Doping of Electrocatalysts through Engineering Impurities. Advanced Materials, 2203030 (2022)
26.
Journal Article
Stricker, M.; Banko, L.; Sarazin, N.; Siemer, N.; Neugebauer, J.; Ludwig, A.: Computationally accelerated experimental materials characterization -- drawing inspiration from high-throughput simulation workflows. Condensed Matter: Materials Science (2022)
27.
Journal Article
Alam, M.; Lymperakis, L.; Groh, S.; Neugebauer, J.: MEAM interatomic potentials of Ni, Re, and Ni–Re alloys for atomistic fracture simulations. Modelling and Simulation in Materials Science and Engineering 30 (1), 015002 (2021)
28.
Journal Article
Ikeda, Y.; Gubaev, K.; Neugebauer, J.; Grabowski, B.; Körmann, F.: Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys. npj Computational Materials 7 (1), 34 (2021)
29.
Journal Article
Morgado, F. F.; Katnagallu, S.; Freysoldt, C.; Klaes, B.; Vurpillot, F.; Neugebauer, J.; Raabe, D.; Neumeier, S.; Gault, B.; Stephenson, L.: Revealing atomic-scale vacancy-solute interaction in nickel. Scripta Materialia 203, 114036 (2021)
30.
Journal Article
Morgado, F. F.; Katnagallu, S.; Freysoldt, C.; Klaes, B.; Vurpillot, F.; Neugebauer, J.; Raabe, D.; Neumeier, S.; Gault, B.; Stephenson, L.: Corrigendum to Revealing atomic-scale vacancy-solute interaction in nickel (Scripta Materialia (2021) 203, (114036) (S135964622100316X), (10.1016/j.scriptamat.2021.114036)). Scripta Materialia 205, 114213 (2021)
31.
Journal Article
Wang, N.; Freysoldt, C.; Zhang, S.; Liebscher, C.; Neugebauer, J.: Segmentation of Static and Dynamic Atomic-Resolution Microscopy Data Sets with Unsupervised Machine Learning Using Local Symmetry Descriptors. Microscopy and Microanalysis 27 (6), pp. 1454 - 1464 (2021)
32.
Journal Article
Yoo, S.-H.; Todorova, M.; Wickramaratne, D.; Weston, L.; Van de Walle, C. G.; Neugebauer, J.: Finite-size correction for slab supercell calculations of materials with spontaneous polarization. npj Computational Materials 7 (1), 58 (2021)
33.
Journal Article
Gubaev, K.; Ikeda, Y.; Tasnádi, F.; Neugebauer, J.; Shapeev, A.; Grabowski, B.; Körmann, F.: Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials. Physical Review Materials 5 (7), 073801 (2021)
34.
Journal Article
Körmann, F.; Kostiuchenko, T.; Shapeev, A.; Neugebauer, J.: B2 ordering in body-centered-cubic AlNbTiV refractory high-entropy alloys. Physical Review Materials 5 (5), 053803 (2021)
35.
Journal Article
Surendralal, S.; Todorova, M.; Neugebauer, J.: Impact of Water Coadsorption on the Electrode Potential of H–Pt(1 1 1)-Liquid Water Interfaces. Physical Review Letters 126 (16), 166802 (2021)
36.
Journal Article
Yoo, S.-H.; Lymperakis, L.; Neugebauer, J.: Efficient electronic passivation scheme for computing low-symmetry compound semiconductor surfaces in density-functional theory slab calculations. Physical Review Materials 5 (4), 044605 (2021)
37.
Journal Article
Gupta, A.; Tas, B.; Korbmacher, D.; Dutta, B.; Neitzel, Y.; Grabowski, B.; Hickel, T.; Esin, V.; Divinski, S. V.; Wilde, G. et al.; Neugebauer, J.: A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc. Materials 14 (8), 1837 (2021)
38.
Journal Article
Deißenbeck, F.; Freysoldt, C.; Todorova, M.; Neugebauer, J.; Wippermann, S. M.: Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach. Physical Review Letters 126 (13), 136803 (2021)
39.
Journal Article
Rao, Z.; Dutta, B.; Körmann, F.; Lu, W.; Zhou, X.; Liu, C.; Kwiatkowski da Silva, A.; Wiedwald, U.; Spasova, M.; Farle, M. et al.; Ponge, D.; Gault, B.; Neugebauer, J.; Raabe, D.; Li, Z.: Beyond Solid Solution High‐Entropy Alloys: Tailoring Magnetic Properties via Spinodal Decomposition. Advanced Functional Materials 31 (7), 2007668 (2021)
40.
Journal Article
Zhu, L.-F.; Janßen, J.; Ishibashi, S.; Körmann, F.; Grabowski, B.; Neugebauer, J.: A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science 187 (11), 110065 (2021)
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