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Journal Article (96)

1. 1.
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   Weise, B.; Dutta, B.; Teichert, N.; Hütten, A.; Hickel, T.; Waske, A.: Role of disorder when upscaling magnetocaloric Ni–Co–Mn–Al Heusler alloys from thin films to ribbons. Scientific Reports 8 (1), 9147 (2018)
2. 2.
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   Stockem, I.; Bergman, A.; Glensk, A.; Hickel, T.; Körmann, F.; Grabowski, B.; Neugebauer, J.; Alling, B.: Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study. Physical Review Letters 121 (12), 125902 (2018)
3. 3.
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   Gupta, A.; Kulitcki, V.; Kavakbasi, B. T.; Buranova, Y.; Neugebauer, J.; Wilde, G.; Hickel, T.; Divinski, S. V.: Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys. Physical Review Materials 2 (7), 073801 (2018)
4. 4.
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   Hüter, C.; Shanthraj, P.; McEniry, E.; Spatschek, R. P.; Hickel, T.; Tehranchi, A.; Guo, X.; Roters, F.: Multiscale Modelling of Hydrogen Transport and Segregation in Polycrystalline Steels. Metals 8 (6), 430, pp. 1 - 16 (2018)
5. 5.
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   Zhang, X.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Calculating free energies of point defects from ab initio. Computational Materials Science 148, pp. 249 - 259 (2018)
6. 6.
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   Liebscher, C.; Yao, M.; Dey, P.; Lipińska-Chwalek, M.; Berkels, B.; Gault, B.; Hickel, T.; Herbig, M.; Mayer, J.; Neugebauer, J. et al.; Raabe, D.; Dehm, G.; Scheu, C.: Tetragonal fcc-Fe induced by κ-carbide precipitates: Atomic scale insights from correlative electron microscopy, atom probe tomography, and density functional theory. Physical Review Materials 2, 023804, pp. 1 - 6 (2018)
7. 7.
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   Singh, S.; Dutta, B.; D'Souza, S. W.; Zavareh, M. G.; Zavareh, M. G.; Devi, P.; Gibbs, A. S.; Hickel, T.; Chadov, S.; Felser, C. et al.; Pandey, D.: Robust Bain distortion in the premartensite phase of a platinum-substituted Ni₂MnGa magnetic shape memory alloy. Nature Communications 8 (1), 1006, pp. 1 - 10 (2017)
8. 8.
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   Dutta, B.; Körmann, F.; Hickel, T.; Neugebauer, J.: Impact of Co and Fe doping on the martensitic transformation and the magnetic properties in Ni–Mn-based Heusler alloys. Physica Status Solidi B, 1700455 , pp. 1 - 7 (2017)
9. 9.
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   Leineweber, A.; Hickel, T.; Azimi-Manavi, B.; Maisel, S.: Crystal structures of Fe₄C vs. Fe₄N analysed by DFT calculations: Fcc-based interstitial superstructures explored. Acta Materialia 140, pp. 433 - 442 (2017)
10. 10.
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    Yao, M.; Welsch, E. D.; Ponge, D.; Haghighat, S. M. H.; Sandlöbes, S.; Choi, P.-P.; Herbig, M.; Bleskov, I.; Hickel, T.; Lipinska-Chwalek, M. et al.; Shanthraj, P.; Scheu, C.; Zaefferer, S.; Gault, B.; Raabe, D.: Strengthening and strain hardening mechanisms in a precipitation-hardened high-Mn lightweight steel. Acta Materialia 140, pp. 258 - 273 (2017)
11. 11.
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    Zegkinoglou, I.; Zendegani, A.; Sinev, I.; Kunze, S.; Mistry, H.; Jeon, H. S.; Zhao, J.; Hu, M. Y.; Alp, E. E.; Piontek, S. et al.; Smialkowski, M.; Apfel, U.-P.; Körmann, F.; Neugebauer, J.; Hickel, T.; Roldan Cuenya, B.: Operando Phonon Studies of the Protonation Mechanism in Highly Active Hydrogen Evolution Reaction Pentlandite Catalysts. Journal of the American Chemical Society 139 (41), pp. 14360 - 14363 (2017)
12. 12.
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    Lochner, F.; Ahn, F.; Hickel, T.; Eremin, I.: Electronic properties, low-energy Hamiltonian, and superconducting instabilities in CaKFe₄As₄. Physical Review B 96 (9), 094521 (2017)
13. 13.
    MPG.Pure

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    Caron, L.; Dutta, B.; Devi, P.; Ghorbani-Zavareh, M.; Hickel, T.; Cabassi, R.; Bolzoni, F.; Fabbrici, S.; Albertini, F.; Felser, C. et al.; Singh, S.: Effect of Pt substitution on the magnetocrystalline anisotropy of Ni₂MnGa: A competition between chemistry and elasticity. Physical Review B 96 (5), 054105, pp. 1 - 6 (2017)
14. 14.
    MPG.Pure

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    McEniry, E.; Hickel, T.; Neugebauer, J.: Hydrogen behaviour at twist {110} grain boundaries in alpha-Fe. Philosophical Transactions: Mathematical, Physical and Engineering Sciences 375 (2098), 20160402 (2017)
15. 15.
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    Timmerscheidt, T. A.; Dey, P.; Bogdanovski, D.; von Appen, J.; Hickel, T.; Neugebauer, J.; Dronskowski, R.: The role of kappa carbides as hydrogen traps in high-Mn steels. Metals 7 (7), 264 (2017)
16. 16.
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    Zhang, X.; Hickel, T.; Rogal, J.; Neugebauer, J.: Origin of Structural Modulations in Ultrathin Fe Films on Cu(001). Physical Review Letters 118 (23), 236101 (2017)
17. 17.
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    Schwarze, C.; Gupta, A.; Hickel, T.; Kamachali, R. D.: Phase-field study of ripening and rearrangement of precipitates under chemomechanical coupling. Physical Review B 95 (17), 174101 (2017)
18. 18.
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    Dey, P.; Nazarov, R.; Dutta, B.; Yao, M.; Herbig, M.; Friák, M.; Hickel, T.; Raabe, D.; Neugebauer, J.: Ab initio explanation of disorder and off-stoichiometry in Fe–Mn–Al–C κ carbides. Physical Review B 95, 104108 (2017)
19. 19.
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    Gupta, A.; Kavakbasi, B. T.; Dutta, B.; Grabowski, B.; Peterlechner, M.; Hickel, T.; Divinski, S. V.; Wilde, G.; Neugebauer, J.: Low-temperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum and Al₃Sc. Physical Review B 95, 094307 (2017)
20. 20.
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    Pei, Z.; Zhang, X.; Hickel, T.; Friák, M.; Sandlöbes, S.; Dutta, B.; Neugebauer, J.: Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg. npj Computational Materials 3, 6, pp. 1 - 7 (2017)