Publications of Tilmann Hickel

Zhou, X.; Mathews, P.; Berkels, B.; Delis, W.; Saood, S.; Shamseldeen Ali Alhassan, A.; Keuter, P.; Schneider, J.; Korte-Kerzel, S.; Sandlöbes-Haut, S. et al.; Raabe, D.; Neugebauer, J.; Dehm, G.; Hickel, T.; Scheu, C.; Zhang, S.: Materials Design by Constructing Phase Diagrams for Defects. Advanced Materials 37 (3), 2402191 (2025)

Janßen, J.; George, J.; Geiger, J.; Bercx, M.; Wang, X.; Ertural, C.; Schaarschmidt, J.; Ganose, A. M.; Pizzi, G.; Hickel, T. et al.; Neugebauer, J.: A python workflow definition for computational materials design. Digital Discovery 4, pp. 3149 - 3161 (2025)

Zhou, X.; Kumar, S.; Zhang, S.; Chen, X.; Gault, B.; Dehm, G.; Hickel, T.; Raabe, D.: Boron triggers grain boundary structural transformation in steel. Nature Communications 16 (1), 6927 (2025)

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)

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)

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

Esakkiraja, N.; Vishwakarma, A.; Makineni, S. K.; Jayaram, V.; Hickel, T.; Divinski, S. V.; Paul, A.: Diffusion-controlled growth and microstructural evolution between Pt and Pd containing B2-NiAl bondcoats and Ni-based single crystal superalloy. Acta Materialia 266, 119687 (2024)

Esakkiraja, N.; Vishwakarma, A.; Makineni, S. K.; Jayaram, V.; Hickel, T.; Divinski V, S.; Paul, A.: Corrigendum to "Diffusion-controlled growth and microstructural evolution between Pt and Pd containing B2-NiAl bond coats and Ni-based single crystal superalloy" (vol 266, 119687, 2024). Acta Materialia 277, 120219 (2024)

Kamachali, R. D.; Wallis, T.; Ikeda, Y.; Saikia, U.; Ahmadian, A.; Liebscher, C.; Hickel, T.; Maass, R.: Giant segregation transition as origin of liquid metal embrittlement in the Fe-Zn system. Scripta Materialia 238, 115758 (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)

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)

Zhao, H.; Chakraborty, P.; Ponge, D.; Ponge, D.; Hickel, T.; Sun, B.; Wu, C.-H.; Gault, B.; Raabe, D.: Hydrogen Trapping and Embrittlement in High-Strength Al Alloys. Microscopy and Microanalysis 28 (S1), p. 1660 (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)