Veröffentlichungen

Veröffentlichungen

Zeitschriftenartikel (350)

  1. 1.
    Freysoldt, C.; Merz, P.; Schmidt, M.; Mohitkar, S.; Felser, C.; Neugebauer, J.; Jansen, M.: Discovery of Elusive K4O6, a Compound Stabilized by Configurational Entropy of Polarons. Angewandte Chemie 58 (1), S. 149 - 153 (2019)
  2. 2.
    Peter, N. J.; Frolov, T.; Duarte, M. J.; Hadian, R.; Ophus, C.; Kirchlechner, C.; Liebscher, C.; Dehm, G.: Segregation-Induced Nanofaceting Transition at an Asymmetric Tilt Grain Boundary in Copper. Physical Review Letters 121, 255502 (2018)
  3. 3.
    Edalati, K.; Kitabayashi, K.; Ikeda, Y.; Matsuda, J.; Li, H.-W.; Tanaka, I.; Akiba, E.; Horita, Z.: Bulk nanocrystalline gamma magnesium hydride with low dehydrogenation temperature stabilized by plastic straining via high-pressure torsion. Scripta Materialia 157, S. 54 - 57 (2018)
  4. 4.
    Pei, Z.: DIST: A dislocation-simulation toolkit. Computer Physics Communications 233, S. 44 - 50 (2018)
  5. 5.
    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)
  6. 6.
    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)
  7. 7.
    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)
  8. 8.
    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)
  9. 9.
    Liebscher, C.; Stoffers, A.; Alam, M.; Lymperakis, L.; Cojocaru-Mirédin, O.; Gault, B.; Neugebauer, J.; Dehm, G.; Scheu, C.; Raabe, D.: Strain-Induced Asymmetric Line Segregation at Faceted Si Grain Boundaries. Physical Review Letters 121 (015702), 015702, S. 1 - 5 (2018)
  10. 10.
    Pei, Z.; Stocks, G. M.: Origin of the sensitivity in modeling the glide behaviour of dislocations. International Journal of Plasticity 106, S. 48 - 56 (2018)
  11. 11.
    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)
  12. 12.
    Ektarawong, A.; Alling, B.: Stability of SnSe1-xSx solid solutions revealed by first-principles cluster expansion. Journal of Physics: Condensed Matter 30 (29), 29LT01 (2018)
  13. 13.
    Surendralal, S.; Todorova, M.; Finnis, M. W.; Neugebauer, J.: First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion. Physical Review Letters 120 (24), 246801 (2018)
  14. 14.
    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, S. 1 - 16 (2018)
  15. 15.
    Lymperakis, L.: Ab-initio study of boron incorporation and compositional limits at GaN and AlN (0001) surfaces. AIP Advances 8 (6), 065301 (2018)
  16. 16.
    Zhang, X.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Calculating free energies of point defects from ab initio. Computational Materials Science 148, S. 249 - 259 (2018)
  17. 17.
    Ektarawong, A.; Simak, S. I.; Alling, B.: Structural models of increasing complexity for icosahedral boron carbide with compositions throughout the single-phase region from first principles. Physical Review B 97 (17), 174104 (2018)
  18. 18.
    Freysoldt, C.; Neugebauer, J.: First-principles calculations for charged defects at surfaces, interfaces, and two-dimensional materials in the presence of electric fields. Physical Review B 97 (20), 205425 (2018)
  19. 19.
    Korbmacher, D.; von Pezold, J.; Brinckmann, S.; Neugebauer, J.; Hüter, C.; Spatschek, R. P.: Modeling of phase equilibria in Ni–H: Bridging the atomistic with the continuum scale. Metals 8 (4), 280 (2018)
  20. 20.
    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)
 
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