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Journal Article (236)

  1. 41.
    Journal Article
    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)
  2. 42.
    Journal Article
    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)
  3. 43.
    Journal Article
    Kwiatkowski da Silva, A.; Leyson, G.; Kuzmina, M.; Ponge, D.; Herbig, M.; Sandlöbes, S.; Gault, B.; Neugebauer, J.; Raabe, D.: Confined chemical and structural states at dislocations in Fe–9wt%Mn steels: A correlative TEM-atom probe study combined with multiscale modelling. Acta Materialia 124, pp. 305 - 315 (2017)
  4. 44.
    Journal Article
    Ko, W.-S.; Maisel, S.; Grabowski, B.; Jeon, J. B.; Neugebauer, J.: Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys. Acta Materialia 123, pp. 90 - 101 (2017)
  5. 45.
    Journal Article
    Hickel, T.; Roters, F.; Raabe, D.; Neugebauer, J.: Quantenmechanisch geführtes Design von TWIP-Stählen. Stahl und Eisen 137, p. 58 - 58 (2017)
  6. 46.
    Journal Article
    Kirchlechner, C.; Djaziri, S.; Li, Y.; Herbig, M.; Grabowski, B.; Nematollahi, G. A.; Goto, S.; Kirchheim, R.; Neugebauer, J.; Raabe, D. et al.; Dehm, G.: Konkurrenzlose Festigkeit durch extremes Umformen von Stahl. Stahl und Eisen 137 (8), p. 58 - 58 (2017)
  7. 47.
    Journal Article
    Nazarov, R.; Majevadia, J. S.; Patel, M.; Wenman, M. R.; Balint, D. S.; Neugebauer, J.; Sutton, A. P.: First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in α -zirconium. Physical Review B 94 (24), 241112 (2016)
  8. 48.
    Journal Article
    Spatschek, R. P.; Gobbi, G.; Hüter, C.; Chakrabarty, A.; Aydin, U.; Brinckmann, S.; Neugebauer, J.: Scale bridging description of coherent phase equilibria in the presence of surfaces and interfaces. Physical Review B 94 (13), 134106 (2016)
  9. 49.
    Journal Article
    Hadian, R.; Grabowski, B.; Race, C. P.; Neugebauer, J.: Atomistic migration mechanisms of atomically flat, stepped, and kinked grain boundaries. Physical Review B 94 (16), 165413 (2016)
  10. 50.
    Journal Article
    Djaziri, S.; Li, Y.; Nematollahi, G. A.; Grabowski, B.; Goto, S.; Kirchlechner, C.; Kostka, A.; Doyle, S.; Neugebauer, J.; Raabe, D. et al.; Dehm, G.: Deformation-Induced Martensite: A New Paradigm for Exceptional Steels. Advanced Materials 28 (35), pp. 7753 - 7757 (2016)
  11. 51.
    Journal Article
    Zhang, X.; Hickel, T.; Rogal, J.; Neugebauer, J.: Interplay between interstitial displacement and displacive lattice transformations. Physical Review B 94 (10), 104109 (2016)
  12. 52.
    Journal Article
    Fabritius, H.-O.; Ziegler, A. S.; Friák, M.; Nikolov, S. D.; Huber, J.; Seidl, B.; Lu, J.; Janus, A. M.; Petrov, M.; Zhu, L.-F. et al.; Hemzalová, P.; Hemzalová, P.; Hild, S.; Raabe, D.; Neugebauer, J.: Functional adaptation of crustacean exoskeletal elements through structural and compositional diversity: a combined experimental and theoretical study. Bioinspiration & Biomimetics 11 (5), 055006 (2016)
  13. 53.
    Journal Article
    Aksyonov, D. A.; Hickel, T.; Neugebauer, J.; Lipnitskii, A. G.: The impact of carbon and oxygen in alpha-titanium: ab initio study of solution enthalpies and grain boundary segregation. Journal of Physics: Condensed Matter 28 (38), 385001 (2016)
  14. 54.
    Journal Article
    Huang, L.; Grabowski, B.; Zhang, J.; Lai, M.; Tasan, C. C.; Sandlöbes, S.; Raabe, D.; Neugebauer, J.: From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium-transition metal alloys. Acta Materialia 113, pp. 311 - 319 (2016)
  15. 55.
    Journal Article
    Bleskov, I.; Hickel, T.; Neugebauer, J.; Ruban, A. V.: Impact of local magnetism on stacking fault energies: A first-principles investigation for fcc iron. Physical Review B 93 (21), 214115 (2016)
  16. 56.
    Journal Article
    Alling, B.; Körmann, F.; Grabowski, B.; Glensk, A.; Abrikosov, I. A.; Neugebauer, J.: Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics. Physical Review B 93 (22), 224411 (2016)
  17. 57.
    Journal Article
    Hüter, C.; Friák, M.; Weikamp, M.; Neugebauer, J.; Goldenfeld, N. D.; Svendsen, B.; Spatschek, R. P.: Nonlinear elastic effects in phase field crystal and amplitude equations: Comparison to ab initio simulations of bcc metals and graphene. Physical Review B 93 (21), 214105 (2016)
  18. 58.
    Journal Article
    Huber, L.; Grabowski, B.; Militzer, M.; Neugebauer, J.; Rottler, J.: A QM/MM approach for low-symmetry defects in metals. Computational Materials Science 118, pp. 259 - 268 (2016)
  19. 59.
    Journal Article
    Nematollahi, G. A.; Grabowski, B.; Raabe, D.; Neugebauer, J.: Multiscale description of carbon-supersaturated ferrite in severely drawn pearlitic wires. Acta Materialia 111, pp. 321 - 334 (2016)
  20. 60.
    Journal Article
    Di Stefano, D.; Nazarov, R.; Hickel, T.; Neugebauer, J.; Mrovec, M.; Elsässer, C.: First-principles investigation of hydrogen interaction with TiC precipitates in alpha-Fe. Physical Review B 93 (18), 184108 (2016)
 
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