Search results

Journal Article (115)

1.
Journal Article
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)
2.
Journal Article
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)
3.
Journal Article
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)
4.
Journal Article
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)
5.
Journal Article
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)
6.
Journal Article
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)
7.
Journal Article
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)
8.
Journal Article
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)
9.
Journal Article
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)
10.
Journal Article
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)
11.
Journal Article
Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.; Neuhaus, J.; Hradil, K.; Petry, W.; Leitner, M.: Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio. Physical Review Letters 123 (23), 235501 (2019)
12.
Journal Article
Sözen, H. I.; Ener, S.; Maccari, F.; Skokov, K.; Gutfleisch, O.; Körmann, F.; Neugebauer, J.; Hickel, T.: Ab initio phase stabilities of Ce-based hard magnetic materials and comparison with experimental phase diagrams. Physical Review Materials 3, 084407 (2019)
13.
Journal Article
Bigdeli, S.; Zhu, L.-F.; Glensk, A.; Grabowski, B.; Lindahl, B. B.; Hickel, T.; Selleby, M.: An insight into using DFT data for Calphad modeling of solid phases in the third generation of Calphad databases, a case study for Al. Calphad 65, pp. 79 - 85 (2019)
14.
Journal Article
Janßen, J.; Surendralal, S.; Lysogorskiy, Y.; Todorova, M.; Hickel, T.; Drautz, R.; Neugebauer, J.: pyiron: An integrated development environment for computational materials sciences. Computational Materials Science 163, pp. 24 - 36 (2019)
15.
Journal Article
Zhang, X.; Grabowski, B.; Körmann, F.; Ruban, A. V.; Gong, Y.; Reed, R. C.; Hickel, T.; Neugebauer, J.: Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni. Physical Review B 98, 224106 (2018)
16.
Journal Article
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)
17.
Journal Article
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)
18.
Journal Article
Möller, J. J.; Mrovec, M.; Bleskov, I.; Neugebauer, J.; Hammerschmidt, T.; Drautz, R.; Elsässer, C.; Hickel, T.; Bitzek, E.: 110 planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials. Physical Review Materials 2 (9), 093606 (2018)
19.
Journal Article
Waske, A.; Dutta, B.; Teichert, N.; Weise, B.; Shayanfar, N.; Becker, A.; Hütten, A.; Hickel, T.: Coupling Phenomena in Magnetocaloric Materials. Energy Technology 6 (8), pp. 1429 - 1447 (2018)
20.
Journal Article
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)
Go to Editor View