Publications

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)

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)

France-Lanord, A.; Menon, S.; Lam, J.: Harvesting nucleating structures in nanoparticle crystallization: The example of gold, silver, and iron. The Journal of Chemical Physics 161 (4), 044108 (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)

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)

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)

Neugebauer, J.; Hickel, T.; Körmann, F.; Todorova, M.: Materials design and discovery in high-dimensional chemical and structural configuration spaces. Psi-k 2020 Conference, Lausanne, Switzerland (2024)

Zhou, X.; Hickel, T.; Gault, B.; Ophus, C.; Liebscher, C.; Dehm, G.; Raabe, D.: Exploring the Relationship Between Grain Boundary Structure and Chemical Composition at the Atomic Level. International Conference on Intergranular and Interphase Boundaries in Materials (IIB 2024), Beijing, China (2024)

Neugebauer, J.; Menon, S.: Maximizing High-Throughput Discovery and Machine Learning Efficiency Through Computational Workflows. Machine Learning Modalities for Materials science, Ljubljana, Slovenia (2024)

Neugebauer, J.; Tehranchi, A.; Mathews, P.; Yang, J.; Todorova, M.; Hickel, T.: Metastable Defect Phase Diagrams as a road map for defect design. FLAIR Colloquium talk, Technical University Darmstadt, Darmstadt, Germany (2024)

Neugebauer, J.; Tehranchi, A.; Mathews, P.; Yang, J.; Todorova, M.; Hickel, T.: Metastable Defect Phase Diagrams as a road map for defect design. TMS Annual Meeting, Orlando, FL, USA (2024)

Zaefferer, S.; Hickel, T.; Song, W.: Microstructures, Microscopy and Modelling. Lecture: SS 2024, RWTH Aachen University, 2024-04 - 2024-07