Publications of Jörg Neugebauer

Tehranchi, A.; Zhang, S.; Zendegani, A.; Scheu, C.; Hickel, T.; Neugebauer, J.: Metastable defect phase diagrams as roadmap to tailor chemically driven defect formation. Acta Materialia 277, 120145 (2024)

Pei, Z.; Yin, J.; Neugebauer, J.; Jain, A.: Towards the holistic design of alloys with large language models. Nature Reviews Materials 9 (12), pp. 840 - 841 (2024)

Waseda, O.; Hickel, T.; Neugebauer, J.: mamonca: magnetic Monte Carlo code. The Journal of Open Source Software (JOSS) 9 (100), 6194 (2024)

Li, Y.; Colnaghi, T.; Gong, Y.; Zhang, H.; Yu, Y.; Wei, Y.; Gan, B.; Song, M.; Marek, A.; Rampp, M. et al.; Zhang, S.; Pei, Z.; Wuttig, M.; Ghosh, S.; Körmann, F.; Neugebauer, J.; Wang, Z.; Gault, B.: Machine Learning-Enabled Tomographic Imaging of Chemical Short-Range Atomic Ordering. Advanced Materials 36 (44), 2407564 (2024)

Sasidhar, K. N.; Hamidi Siboni, N.; Mianroodi, J. R.; Rohwerder, M.; Neugebauer, J.; Raabe, D.: Enhancing corrosion-resistant alloy design through natural language processing and deep learning. Science Advances 9 (32), eadg7992 (2024)

Schwarz, T.; Yang, J.; Aota, L. S.; Woods, E.; Zhou, X.; Neugebauer, J.; Todorova, M.; McCarroll, I.; Gault, B.: Quasi-“In Situ” Analysis of the Reactive Liquid-Solid Interface during Magnesium Corrosion Using Cryo-Atom Probe Tomography. Advanced Materials 36 (32), 2401735 (2024)

Bauer, S.; Benner, P.; Bereau, T.; Blum, V.; Boley, M.; Carbogno, C.; Catlow, C. R. A.; Dehm, G.; Eibl, S.; Ernstorfer, R. et al.; Fekete, A.; Foppa, L.; Fratzl, P.; Freysoldt, C.; Gault, B.; Ghiringhelli, L. M.; Giri, S. K.; Gladyshev, A.; Goyal, P.; Hattrick-Simpers, J.; Kabalan, L.; Karpov, P.; Khorrami, M. S.; Koch, C.; Kokott, S.; Kosch, T.; Kowalec, I.; Kremer, K.; Leitherer, A.; Li, Y.; Liebscher, C.; Logsdail, A. J.; Lu, Z.; Luong, F.; Marek, A.; Merz, F.; Mianroodi, J. R.; Neugebauer, J.; Pei, Z.; Purcell, T.; Raabe, D.; Rampp, M.; Rossi, M.; Rost, J.-M.; Saal, J. E.; Saalmann, U.; Sasidhar, K. N.; Saxena, A.; Sbailo, L.; Scheidgen, M.; Schloz, M.; Schmidt, D. F.; Teshuva, S.; Trunschke, A.; Wei, Y.; Weikum, G.; Xian, R. P.; Yao, Y.; Yin, J.; Zhao, M.; Scheffler, M.: Roadmap on Data-Centric Materials Science. Modelling and Simulation in Materials Science and Engineering 32 (6), 063301 (2024)

Yang, J.; Todorova, M.; Neugebauer, J.: Comparative analysis of surface phase diagrams in aqueous environment: Implicit vs explicit solvation models. The Journal of Chemical Physics 160 (16), 164715 (2024)

Chakraborty, P.; Mouton, I.; Gault, B.; Tehranchi, A.; Neugebauer, J.; Hickel, T.: Effect of Sn on stacking fault energies in zirconium and its hydrides. Physical Review Materials 8 (3), 033605 (2024)

Zhu, L.-F.; Srinivasan, P.; Gong, Y.; Hickel, T.; Grabowski, B.; Körmann, F.; Neugebauer, J.: Melting properties of the refractory metals V and W and the binary VW alloy fully from first principles. Physical Review B 109, 094110 (2024)

Kim, S.-H.; Bhatt, S.; Schreiber, D. K.; Neugebauer, J.; Freysoldt, C.; Gault, B.; Katnagallu, S.: Understanding atom probe’s analytical performance for iron oxides using correlation histograms and ab initio calculations. New Journal of Physics 26 (3), 033021 (2024)

Surendralal, S.; Todorova, M.; Neugebauer, J.: Laterally Resolved Free Energy Profiles and Vibrational Spectra of Chemisorbed H Atoms on Pt(111). Journal of Chemical Theory and Computation 20 (5), pp. 2192 - 2201 (2024)

Dsouza, R.; Poul, M.; Huber, L.; Swinburne, T. D.; Neugebauer, J.: Sampling-free computation of finite temperature material properties in isochoric and isobaric ensembles using the mean-field anharmonic bond model. Physical Review B 109, 064108 (2024)

Li, Y.; Wei, Y.; Wang, Z.; Liu, X.; Colnaghi, T.; Han, L.; Rao, Z.; Zhou, X.; Huber, L.; Dsouza, R. et al.; Gong, Y.; Neugebauer, J.; Marek, A.; Rampp, M.; Bauer, S.; Li, H.; Baker, I.; Stephenson, L.; Gault, B.: Quantitative three-dimensional imaging of chemical short-range order via machine learning enhanced atom probe tomography. Nature Communications 14 (1), 7410 (2023)

Tehranchi, A.; Chakraborty, P.; López Freixes, M.; McEniry, E.; Gault, B.; Hickel, T.; Neugebauer, J.: Tailoring negative pressure by crystal defects: Microcrack induced hydride formation in Al alloys. Physical Review Materials 7, 105401 (2023)

Saxena, A.; Polin, N.; Kusampudi, N.; Katnagallu, S.; Molina-Luna, L.; Gutfleisch, O.; Berkels, B.; Gault, B.; Neugebauer, J.; Freysoldt, C.: A Machine Learning Framework for Quantifying Chemical Segregation and Microstructural Features in Atom Probe Tomography Data. Microscopy and Microanalysis 29 (5), pp. 1658 - 1670 (2023)

Kumar, K. B. S.; Todorova, M.; Neugebauer, J.: Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys. Physical Review Materials 7, 095802 (2023)

Gehringer, D.; Huber, L.; Neugebauer, J.; Holec, D.: Segregation to α₂/γ interfaces in TiAl alloys: A multiscale QM/MM study. Physical Review Materials 7 (6), 063604 (2023)

Yoo, S.-H.; Todorova, M.; Neugebauer, J.; Van de Walle, C. G.: Microscopic Origin of Polarization Charges at GaN/(Al,Ga)N Interfaces. Physical Review Applied 19, 064037 (2023)

Bhatt, S.; Katnagallu, S.; Neugebauer, J.; Freysoldt, C.: Accurate computation of chemical contrast in field ion microscopy. Physical Review B 107 (23), 235413 (2023)