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Journal Article (56)

  1. 21.
    Journal Article
    Zhu, L.-F.; Friák, M.; Udyansky, A.; Ma, D.; Schlieter, A.; Kühn, U.; Eckert, J.; Neugebauer, J.: Ab initio based study of finite-temperature structural, elastic and thermodynamic properties of FeTi. Intermetallics 45, pp. 11 - 17 (2014)
  2. 22.
    Journal Article
    Hemzalová, P.; Friák, M.; Šob, M.; Ma, D.; Udyansky, A.; Raabe, D.; Neugebauer, J.: Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes. Physical Review B 88 (17), 174103 (2013)
  3. 23.
    Journal Article
    Sandlöbes, S.; Friák, M.; Neugebauer, J.; Raabe, D.: Basal and non-basal dislocation slip in Mg–Y. Materials Science and Engineering A: Structural Materials Properties Microstructure and Processing 576, pp. 61 - 68 (2013)
  4. 24.
    Journal Article
    Pei, Z.; Zhu, L.-F.; Friák, M.; Sandlöbes, S.; von Pezold, J.; Sheng, H.; Race, C. P.; Zaefferer, S.; Svendsen, B.; Raabe, D. et al.; Neugebauer, J.: Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg–Y alloys. New Journal of Physics 15 (4), pp. 043020-1 - 043020-19 (2013)
  5. 25.
    Journal Article
    Zhu, L.-F.; Friák, M.; Lymperakis, L.; Titrian, H.; Aydin, U.; Janus, A. M.; Fabritius, H.-O.; Ziegler, A. S.; Nikolov, S. D.; Hemzalová, P. et al.; Raabe, D.; Neugebauer, J.: Ab initio study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals. Journal of the Mechanical Behavior of Biomedical Materials 20, pp. 296 - 304 (2013)
  6. 26.
    Journal Article
    Titrian, H.; Aydin, U.; Friák, M.; Ma, D.; Raabe, D.; Neugebauer, J.: Self-consistent scale-bridging approach to compute the elasticity of multi-phase polycrystalline materials. Materials Research Society Symposia Proceedings 1524, pp. 17 - 23 (2013)
  7. 27.
    Journal Article
    Petrov, M.; Lymperakis, L.; Friák, M.; Neugebauer, J.: Ab initio based conformational study of the crystalline alpha-chitin. Biopolymers 99, pp. 22 - 34 (2013)
  8. 28.
    Journal Article
    Ma, D.; Friák, M.; von Pezold, J.; Raabe, D.; Neugebauer, J.: Ab initio identified design principles of solid-solution strengthening in Al. Science and Technology of Advanced Materials 14 (2), 025001 (2013)
  9. 29.
    Journal Article
    Friak, M.; Counts, W. A.; Ma, D.; Sander, B.; Holec, D.; Raabe, D.; Neugebauer, J.: Theory-Guided Materials Design of Multi-Phase Ti–Nb Alloys with Bone-Matching Elastic Properties. Materials 5 (10), pp. 1853 - 1872 (2012)
  10. 30.
    Journal Article
    Sandlöbes, S.; Friák, M.; Zaefferer, S.; Dick, A.; Yi, S.; Letzig, D.; Pei, Z.; Zhu, L.-F.; Neugebauer, J.; Raabe, D.: The relation between ductility and stacking fault energies in Mg and Mg–Y alloys. Acta Materialia 60 (6-7), pp. 3011 - 3021 (2012)
  11. 31.
    Journal Article
    Holec, D.; Friák, M.; Neugebauer, J.; Mayrhofer, P. H.: Trends in the elastic response of binary early transition metal nitrides. Physical Review B 85, pp. 064101-1 - 064101-9 (2012)
  12. 32.
    Journal Article
    Zhu, L.-F.; Friák, M.; Dick, A.; Grabowski, B.; Hickel, T.; Liot, F.; Holec, D.; Schlieter, A.; Kühn, U.; Eckert, J. et al.; Ebrahimi, Z.; Emmerich, H.; Neugebauer, J.: First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloy. Acta Materialia 60 (4), pp. 1594 - 1602 (2012)
  13. 33.
    Journal Article
    Holec, D.; Friák, M.; Dlouhy, A.; Neugebauer, J.: Ab initio study of pressure stabilized NiTi allotropes: Pressure-induced transformations and hysteresis loops. Physical Review B 84, pp. 224119-1 - 224119-8 (2011)
  14. 34.
    Journal Article
    Friák, M.; Hickel, T.; Grabowski, B.; Lymperakis, L.; Udyansky, A.; Dick, A.; Ma, D.; Roters, F.; Zhu, L.-F.; Schlieter, A. et al.; Kühn, U.; Ebrahimi, Z.; Lebensohn, R. A.; Holec, D.; Eckert, J.; Emmerich, H.; Raabe, D.; Neugebauer, J.: Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications. European Physics Journal Plus 126, pp. 101-1 - 101-22 (2011)
  15. 35.
    Journal Article
    Zelený, M.; Friák, M.; Šob, M.: Ab initio study of energetics and magnetism of Fe, Co, and Ni along the trigonal deformation path. Physical Review B 83, pp. 184424-1 - 184424-7 (2011)
  16. 36.
    Journal Article
    Friák, M.; Hickel, T.; Körmann, F.; Udyansky, A.; Dick, A.; von Pezold, J.; Ma, D.; Kim, O.; Counts, W. A.; Šob, M. et al.; Gebhardt, T.; Music, D.; Schneider, J.; Raabe, D.; Neugebauer, J.: Determining the elasticity of materials employing quantum mechanical approaches: From the electronic ground state to the limits of materials stability. Steel Research International 82 (2), pp. 86 - 100 (2011)
  17. 37.
    Journal Article
    Nikolov, S.; Fabritius, H. O.; Petrov, M.; Friák, M.; Lymperakis, L.; Sachs, C.; Raabe, D.; Neugebauer, J.: Robustness and optimal use of design principles of arthropod exoskeletons studied by ab initio-based multiscale simulations. Journal of the Mechanical Behavior of Biomedical Materials 4, pp. 129 - 145 (2011)
  18. 38.
    Journal Article
    Schlieter, A.; Kühn, U.; Eckert, J.; Löser, W.; Gemming, T.; Friák, M.; Neugebauer, J.: Anisotropic mechanical behavior of ultrafine eutectic TiFe cast under non-equilibrium conditions. Intermetallics 19, pp. 327 - 335 (2011)
  19. 39.
    Journal Article
    Counts, W. A.; Friák, M.; Raabe, D.; Neugebauer, J.: Using ab initio calculations in designing bcc MgLi–X alloys for ultra-lightweight applications. Advanced Engineering Materials 12 (12), pp. 1198 - 1205 (2010)
  20. 40.
    Journal Article
    Elstnerová, P.; Friák, M.; Fabritius, H.; Lymperakis, L.; Hickel, T.; Petrov, M.; Nikolov, S.; Raabe, D.; Ziegler, A.; Hild, S. et al.; Neugebauer, J.: Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite. Acta Biomaterialia 6 (12), pp. 4506 - 4512 (2010)
 
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