Publications of Tilmann Hickel

Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Understanding anharmonicity in fcc Materials: From its origin to ab initio strategies beyond the quasiharmonic approximation. Physical Review Letters 114 (19), 195901 (2015)

Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Breakdown of the Arrhenius law in describing vacancy formation energies: The importance of local anharmonicity revealed by Ab initio thermodynamics. Physical Review X 4 (1), 011018 (2014)

Bekemeier, S.; Rego, C. R. C.; Mai, H. L.; Saikia, U.; Waseda, O.; Apel, M.; Arendt, F.; Aschemann, A.; Bayerlein, B.; Courant, R. et al.; Dziwis, G.; Fuchs, F.; Giese, U.; Junghanns, K.; Kamal, M.; Koschmieder, L.; Leineweber, S.; Luger, M.; Lukas, M.; Maas, J.; Mertens, J.; Mieller, B.; Overmeyer, L.; Pirch, N.; Reimann, J.; Schröck, S.; Schulze, P.; Schuster, J.; Seidel, A.; Shchyglo, O.; Sierka, M.; Silze, F.; Stier, S.; Tegeler, M.; Unger, J. F.; Weber, M.; Hickel, T.; Schaarschmidt, J.: Advancing Digital Transformation in Material Science: The Role of Workflows Within the MaterialDigital Initiative, Advanced Engineering Materials 27, (2025)

Tehranchi, A.; Zhang, S.; Zendegani, A.; Scheu, C.; Hickel, T.; Neugebauer, J.: Metastable defect phase diagrams as a tool to describe chemically driven defect formation: Application to planar defects. arXiv (2023)

Zhou, X.; Mathews, P.; Berkels, B.; Ahmad, S.; Alhassan, A. S. A.; Keuter, P.; Schneider, J. M.; Raabe, D.; Neugebauer, J.; Dehm, G. et al.; Hickel, T.; Scheu, C.; Zhang, S.: Constructing phase diagrams for defects by correlated atomic-scale characterization. arXiv (2023)

Tehranchi, A.; Chakraborty, P.; López Freixes, M.; McEniry, E.; Gault, B.; Hickel, T.; Neugebauer, J.: Tailoring negative pressure by crystal defects: Crack induced hydride formation in Al alloys. arXiv (2022)

Chakraborty, P.; Mouton, I.; Gault, B.; Tehranchi, A.; Neugebauer, J.; Hickel, T.: Effect of Sn on Generalized Stacking Fault Energy Surfaces in Zirconium and its Hydrides. arXiv (2022)

Menon, S.; Guzman, A.; Waseda, O.; Sandfeld, S.; Hickel, T.: tools4RDF: A Python toolkit for working with RDF data. (2026)