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Zeitschriftenartikel (101)

  1. 61.
    Zeitschriftenartikel
    Neugebauer, J.; Hickel, T.: Density functional theory in materials science. Wiley Interdisciplinary Reviews-Computational Molecular Science 3 (5), S. 438 - 448 (2013)
  2. 62.
    Zeitschriftenartikel
    Steinmetz, D.; Jäpel, T.; Wietbrock, B.; Eisenlohr, P.; Gutiérrez-Urrutia, I.; Saeed-Akbari, A.; Hickel, T.; Roters, F.; Raabe, D.: Revealing the strain-hardening behavior of twinning-induced plasticity steels: Theory, simulations, experiments. Acta Materialia 61 (2), S. 494 - 510 (2013)
  3. 63.
    Zeitschriftenartikel
    Ouyang, Y.; Tong, X.; Li, C.; Chen, H.; Tao, X.; Hickel, T.; Du, Y.: Thermodynamic and physical properties of FeAl and Fe3Al: An atomistic study by EAM simulation. Physica B-Condensed Matter 407 (23), S. 4350 - 4536 (2012)
  4. 64.
    Zeitschriftenartikel
    Hickel, T.; Uijttewaal, M.; Al-Zubi, A.; Dutta, B.; Grabowski, B.; Neugebauer, J.: Ab Initio-Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys. Advanced Engineering Materials 14 (8), S. 547 - 561 (2012)
  5. 65.
    Zeitschriftenartikel
    Marquardt, O.; Schulz, S.; Freysoldt, C.; Boeck, S.; Hickel, T.; O’Reilly, E. P.; Neugebauer, J.: A flexible, plane-wave based multiband k . p model. Optical and Quantum Electronics 44 (3-5), S. 183 - 188 (2012)
  6. 66.
    Zeitschriftenartikel
    Aydin, U.; Ismer, L.; Hickel, T.; Neugebauer, J.: Solution enthalpy of hydrogen in fourth row elements: Systematic trends derived from first principles. Physical Review B 85 (15), S. 155144-1 - 155144-10 (2012)
  7. 67.
    Zeitschriftenartikel
    Nazarov, R.; Hickel, T.; Neugebauer, J.: Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes. Physical Review B 85 (14), 144118 (2012)
  8. 68.
    Zeitschriftenartikel
    Schick, M.; Hallstedt, B.; Glensk, A.; Grabowski, B.; Hickel, T.; Hampl, M.; Gröbner, J.; Neugebauer, J.; Schmid-Fetzer, R.: Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg–Si system. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry 37, S. 77 - 86 (2012)
  9. 69.
    Zeitschriftenartikel
    Schuh, K.; Barthel, S.; Marquardt, O.; Hickel, T.; Neugebauer, J.; Czycholl, G.; Jahnke, F.: Strong dipole coupling in nonpolar nitride quantum dots due to Coulomb effects. Applied Physics Letters 100, S. 092103-1 - 092103-4 (2012)
  10. 70.
    Zeitschriftenartikel
    Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron. Physical Review B 85, S. 125104-1 - 125104-5 (2012)
  11. 71.
    Zeitschriftenartikel
    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), S. 1594 - 1602 (2012)
  12. 72.
    Zeitschriftenartikel
    Hickel, T.; Grabowski, B.; Körmann, F.; Neugebauer, J.: Advancing density functional theory to finite temperatures: Methods and applications in steel design. Journal of Physics: Condensed Matter 24, 053202 (2012)
  13. 73.
    Zeitschriftenartikel
    Grabowski, B.; Söderlind, P.; Hickel, T.; Neugebauer, J.: Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca. Physical Review B 84 (21), S. 214107-1 - 214107-20 (2011)
  14. 74.
    Zeitschriftenartikel
    Siewert, M.; Gruner, M. E.; Dannenberg, A.; Chakrabarti, A.; Herper, H. C.; Wuttig, M.; Barman, S. R.; Singh, S.; Al-Zubi, A.; Hickel, T. et al.; Neugebauer, J.; Gillessen, M.; Dronskowski, R.; Entel, P.: Designing shape-memory Heusler alloys from first-principles. Applied Physics Letters 99, S. 191904-1 - 191904-3 (2011)
  15. 75.
    Zeitschriftenartikel
    Du, Y. J. A.; Ismer, L.; Rogal, J.; Hickel, T.; Neugebauer, J.; Drautz, R.: First-principles study on the interaction of H interstitials with grain boundaries in alpha- and gamma-Fe. Physical Review B 84 (14), S. 144121-1 - 144121-13 (2011)
  16. 76.
    Zeitschriftenartikel
    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, S. 101-1 - 101-22 (2011)
  17. 77.
    Zeitschriftenartikel
    Dick, A.; Körmann, F.; Hickel, T.; Neugebauer, J.: Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations. Physical Review B 84 (12), 125101 (2011)
  18. 78.
    Zeitschriftenartikel
    Marquardt, O.; Hickel, T.; Neugebauer, J.; Gambaryan, K. M.; Aroutiounian, V. M.: Growth process, characterization, and modeling of electronic properties of coupled InAsSbP nanostructures. Journal of Applied Physics 110 (4), S. 043708-1 - 043708-6 (2011)
  19. 79.
    Zeitschriftenartikel
    Lymperakis, L.; Abu-Farsakh, H.; Marquardt, O.; Hickel, T.; Neugebauer, J.: Theoretical modeling of growth processes, extended defects, and electronic properties of III-nitride semiconductor nanostructures. Physica Status Solidi B 248 (8), S. 1837 - 1852 (2011)
  20. 80.
    Zeitschriftenartikel
    Grabowski, B.; Hickel, T.; Neugebauer, J.: Formation energies of point defects at finite temperatures. Physica Status Solidi B 248 (6), S. 1295 - 1308 (2011)
 
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