Publications of Tilmann Hickel

Šestan, A.; Sreekala, L.; Markelj, S.; Kelemen, M.; Zavašnik, J.; Liebscher, C.; Dehm, G.; Hickel, T.; Čeh, M. S.; Novak, S. et al.; Jenuš, P.: Non-uniform He bubble formation in W/W₂C composite: Experimental and ab-initio study. Acta Materialia 226, 117608 (2022)

Mendive-Tapia, E.; Neugebauer, J.; Hickel, T.: Ab initio calculation of the magnetic Gibbs free energy of materials using magnetically constrained supercells. Physical Review B 105 (16), 064425 (2022)

Zhao, H.; Chakraborty, P.; Ponge, D.; Hickel, T.; Sun, B.; Wu, C.-H.; Gault, B.; Raabe, D.: Hydrogen trapping and embrittlement in high-strength Al-alloys. Nature 602, pp. 437 - 441 (2022)

Srikakulapu, K.; Tung, P.-Y.; Sreekala, L.; Prithiv, T. S.; Hickel, T.; Pippan, R.; Morsdorf, L.; Herbig, M.: Cementite decomposition in 100Cr₆ bearing steel during high-pressure torsion: Influence of precipitate composition, size, morphology and matrix hardness. Materials Science and Engineering A: Structural Materials Properties Microstructure and Processing 833, 142372 (2022)

Sreekala, L.; Dey, P.; Hickel, T.; Neugebauer, J.: Unveiling nonmonotonic chemical trends in the solubility of H in complex Fe–Cr–Mn carbides by means of ab initio based approaches. Physical Review Materials 6 (1), 014403 (2022)

Kim, S.-H.; Yoo, S.-H.; Chakraborty, P.; Jeong, J.; Lim, J.; El-Zoka, A.; Zhou, X.; Stephenson, L.; Hickel, T.; Neugebauer, J. et al.; Scheu, C.; Todorova, M.; Gault, B.: Understanding Alkali Contamination in Colloidal Nanomaterials to Unlock Grain Boundary Impurity Engineering. Journal of the American Chemical Society 144 (2), pp. 987 - 994 (2022)

Palanisamy, D.; Kovács, A.; Hegde, O.; Dunin-Borkowski, R. E.; Raabe, D.; Hickel, T.; Gault, B.: Influence of crystalline defects on magnetic nanodomains in a rare-earth-free magnetocrystalline anisotropic alloy. Physical Review Materials 5 (6), 064403 (2021)

Gupta, A.; Tas, B.; Korbmacher, D.; Dutta, B.; Neitzel, Y.; Grabowski, B.; Hickel, T.; Esin, V.; Divinski, S. V.; Wilde, G. et al.; Neugebauer, J.: A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al₃Sc. Materials 14 (8), 1837 (2021)

Schneider, A.; Fu, C.-C.; Waseda, O.; Barreteau, C.; Hickel, T.: Ab initio based models for temperature-dependent magnetochemical interplay in bcc Fe–Mn alloys. Physical Review B 103 (2), 024421 (2021)

Hegde, O.; Kulitckii, V.; Schneider, A.; Soisson, F.; Hickel, T.; Neugebauer, J.; Wilde, G.; Divinski, S. V.; Fu, C.-C.: Impact of magnetic transition on Mn diffusion in alpha-iron: Correlative state-of-the-art theoretical and experimental study. Physical Review B 104 (18), 184107 (2021)

Korte-Kerzel, S.; Hickel, T.; Huber, L.; Raabe, D.; Sandlöbes, S.; Todorova, M.; Neugebauer, J.: Defect phases–thermodynamics and impact on material properties. International Materials Reviews 66 (2021)

Lochner, F.; Eremin, I. M.; Hickel, T.; Neugebauer, J.: Ab initio study of the structural response to magnetic disorder and van der Waals interactions in FeSe. Physical Review B 103 (5), 054506 (2021)

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, 2102638 (2021)

Hegde, O.; Grabowski, M.; Zhang, X.; Waseda, O.; Hickel, T.; Freysoldt, C.; Neugebauer, J.: Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism. Physical Review B 102 (14), 144101 (2020)

Esakkiraja, N.; Gupta, A.; Jayaram, V.; Hickel, T.; Divinski, S. V.; Paul, A.: Diffusion, defects and understanding the growth of a multicomponent interdiffusion zone between Pt-modified B2 NiAl bond coat and single crystal superalloy. Acta Materialia 195, pp. 35 - 49 (2020)

Zhang, X.; Wang, H.; Hickel, T.; Rogal, J.; Li, Y.; Neugebauer, J.: Mechanism of collective interstitial ordering in Fe–C alloys. Nature Materials 19, pp. 849 - 854 (2020)

Dutta, B.; Körmann, F.; Ghosh, S.; Sanyal, B.; Neugebauer, J.; Hickel, T.: Phonons in magnetically disordered materials: Magnetic versus phononic time scales. Physical Review B 101 (9), 094201 (2020)

Sözen, H. I.; Hickel, T.; Neugebauer, J.: Impact of magnetism on the phase stability of rare-earth based hard magnetic materials. Calphad 68, 101731 (2020)

Mu, S.; Olsen, R. J.; Dutta, B.; Lindsay, L.; Samolyuk, G. D.; Berlijn, T.; Specht, E. D.; Jin, K.; Bei, H.; Hickel, T. et al.; Larson, B. C.; Stocks, G. M.: Unfolding the complexity of phonon quasi-particle phys-ics in disordered materials. npj Computational Materials 6, 4 (2020)

Šlapáková, M.; Zendegani, A.; Liebscher, C.; Hickel, T.; Neugebauer, J.; Hammerschmidt, T.; Ormeci, A.; Grin, J.; Dehm, G.; Kumar, K. S. et al.; Stein, F.: Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe₂. Acta Materialia 183, pp. 362 - 376 (2020)