Publications

Calderón, L. A. Á.; Shakeel, Y.; Gedsun, A.; Forti, M.; Hunke, S.; Han, Y.; Hammerschmidt, T.; Aversa, R.; Olbricht, J.; Chmielowski, M. et al.; Stotzka, R.; Bitzek, E.; Hickel, T.; Skrotzki, B.: Management of reference data in materials science and engineering exemplified for creep data of a singlecrystalline Nibased superalloy. Acta Materialia 286, 120735 (2025)

Janßen, J.; Makarov, E.; Hickel, T.; Shapeev, A. V.; Neugebauer, J.: Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations. npj Computational Materials 10 (1), 263 (2024)

Menon, S.; Lysogorskiy, Y.; Knoll, A. L. M.; Leimeroth, N.; Poul, M.; Qamar, M.; Janssen, J.; Mrovec, M.; Rohrer, J.; Albe, K. et al.; Behler, J.; Drautz, R.; Neugebauer, J.: From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows. npj Computational Materials 10 (1), 261 (2024)

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)

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)

Felten, M.; Chaineux, V.; Zhang, S.; Tehranchi, A.; Hickel, T.; Scheu, C.; Spille, J.; Lipińska-Chwałek, M.; Mayer, J.; Berkels, B. et al.; Hans, M.; Greving, I.; Flenner, S.; Sefa, S.; Zander, D.: The effect of Laves phases and nano-precipitates on the electrochemical corrosion resistance of Mg–Al–Ca alloys under alkaline conditions. Journal of Magnesium and Alloys 12 (6), pp. 2447 - 2461 (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, 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)

Schneider, M.; Couzinie, J.-P.; Shalabi, A.; Ibrahimkhel, F.; Ferrari, A.; Koermann, F.; Laplanche, G.: Effect of stacking fault energy on the thickness and density of annealing twins in recrystallized FCC medium and high-entropy alloys. Scripta Materialia 240, 115844 (2024)

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)

Tapia, E. M.; Patrick, C. E.; Hickel, T.; Neugebauer, J.; Staunton, J. B.: Quantification of electronic and magnetoelastic mechanisms of first-order magnetic phase transitions from first principles: application to caloric effects in La(Fe_xSi_1−x)₁₃. Journal of Physics: Energy 5 (3), 034004 (2023)

Shanmugam, S.; Peterlechner, M.; Iskandar, M. R.; Saikia, U.; Kulitckii, V.; Lipińska-Chwałek, M.; Mayer, J.; Rösner, H.; Hickel, T.; Divinski, S. V. et al.; Wilde, G.: Coherent twin-oriented Al₃Sc-based precipitates in Al matrix. Scripta Materialia 229, 115351 (2023)

Wang, N.; Hammerschmidt, T.; Hickel, T.; Rogal, J.; Drautz, R.: Influence of spin fluctuations on structural phase transitions of iron. Physical Review B 107 (10), 104108 (2023)

Kiranbabu, S.; Qin, Y.; Sreekala, L.; Das, S. M.; Pippan, R.; Morsdorf, L.; Herbig, M.: Decomposition-resistant carbonitride precipitates in X30CrMoN15-1 high-nitrogen bearing steel deformed by high-pressure torsion. Materials Science and Engineering A: Structural Materials Properties Microstructure and Processing 863, 144529 (2023)

Sözen, H. I.; Ener, S.; Maccari, F.; Fayyazi, B.; Gutfleisch, O.; Neugebauer, J.; Hickel, T.: Combined ab initio and experimental screening of phase stabilities in the Ce–Fe–Ti–X system (X=3d and 4d metals). Physical Review Materials 7 (1), 014410 (2023)

Fareed, A.; Rosalie, J. M.; Kumar, S.; Kar, S.; Hickel, T.; Faehler, S.; Maass, R.: Constrained incipient phase transformation in Ni-Mn-Ga films: A small-scale design challenge. Materials and Design 233, 112259 (2023)

Zhang, X.; Zhang, J.; Wang, H.; Rogal, J.; Li, H.-Y.; Wei, S.-H.; Hickel, T.: Defect-characterized phase transition kinetics. Applied Physics Reviews 9 (4), 041311 (2022)

Zhou, D.; Zhang, X.; Tehranchi, A.; Hou, J.; Lu, W.; Hickel, T.; Ponge, D.; Raabe, D.; Zhang, D.: Stacking faults in a mechanically strong Al(Mg)–Al₃Mg₂ composite. Composites Part B: Engineering 245, 110211 (2022)

Goniakowski, J.; Menon, S.; Laurens, G.; Lam, J.: Nonclassical Nucleation of Zinc Oxide from a Physically Motivated Machine-Learning Approach. The Journal of Physical Chemistry C 126 (40), pp. 17456 - 17469 (2022)

Schaarschmidt, J.; Yuan, J.; Strunk, T.; Kondov, I.; Huber, S. P.; Pizzi, G.; Kahle, L.; Bolle, F. T.; Castelli, I. E.; Vegge, T. et al.; Hanke, F.; Hickel, T.; Neugebauer, J.; Rego, C. R. C.; Wenzel, W.: Workflow Engineering in Materials Design within the BATTERY 2030+Project. Advanced Energy Materials 12 (17), 2102638 (2022)