Publications

Journal Article (127)

1. 1.
   MPG.PuRe

   DOI
   Journal Article

   Malyar, N. V.; Grabowski, B.; Dehm, G.; Kirchlechner, C.: Dislocation slip transmission through a coherent Σ3{111} copper twin boundary: Strain rate sensitivity, activation volume and strength distribution function. Acta Materialia 161, pp. 412 - 419 (2018)
2. 2.
   MPG.PuRe

   DOI
   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)
3. 3.
   MPG.PuRe

   DOI
   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)
4. 4.
   MPG.PuRe

   DOI
   Journal Article

   Ikeda, Y.; Körmann, F.; Tanaka, I.; Neugebauer, J.: Impact of chemical fluctuations on stacking fault energies of CrCoNi and CrMnFeCoNi high entropy alloys from first principles. Entropy 20 (9), 655 (2018)
5. 5.
   MPG.PuRe

   DOI
   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)
6. 6.
   MPG.PuRe

   DOI
   Journal Article

   Gong, Y.; Grabowski, B.; Glensk, A.; Körmann, F.; Neugebauer, J.; Reed, R. C.: Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni. Physical Review B 97 (21), 214106 (2018)
7. 7.
   MPG.PuRe

   DOI

   supplementary-material
   Journal Article

   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)
8. 8.
   MPG.PuRe

   DOI
   Journal Article

   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)
9. 9.
   MPG.PuRe

   DOI
   Journal Article

   Hickel, T.; Neugebauer, J.; McEniry, E.: Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures. Acta Materialia 150, pp. 53 - 58 (2018)
10. 10.
    MPG.PuRe

    DOI
    Journal Article

    Barbero, N.; Holenstein, S.; Shang, T.; Shermadini, Z. G.; Lochner, F.; Eremin, I. M.; Wang, C.; Cao, G.; Khasanov, R.; Ott, H. R. et al.; Mesot, J.; Shiroka, T.: Pressure effects on the electronic properties of the undoped superconductor ThFeAsN. Physical Review B 97 (14), 140506 (2018)
11. 11.
    MPG.PuRe

    DOI
    Journal Article

    Ikeda, Y.; Körmann, F.; Dutta, B.; Carreras, A.; Seko, A.; Neugebauer, J.; Tanaka, I.: Temperature-dependent phonon spectra of magnetic random solid solutions. npj Computational Materials 4 (1), 7 (2018)
12. 12.
    MPG.PuRe

    DOI
    Journal Article

    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)
13. 13.
    MPG.PuRe

    DOI
    Journal Article

    Zhu, L.-F.; Grabowski, B.; Neugebauer, J.: Efficient approach to compute melting properties fully from ab initio with application to Cu. Physical Review B 96 (22), 224202 (2017)
14. 14.
    MPG.PuRe

    DOI
    Journal Article

    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)
15. 15.
    MPG.PuRe

    DOI
    Journal Article

    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)
16. 16.
    MPG.PuRe

    DOI
    Journal Article

    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)
17. 17.
    MPG.PuRe

    DOI
    Journal Article

    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)
18. 18.
    MPG.PuRe

    DOI
    Journal Article

    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)
19. 19.
    MPG.PuRe

    DOI
    Journal Article

    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)
20. 20.
    MPG.PuRe

    DOI
    Journal Article

    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)