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Zeitschriftenartikel (101)

  1. 81.
    Zeitschriftenartikel
    Gebhardt, T.; Mušić, D.; Ekholm, M.; Abrikosov, I. A.; Vitos, L.; Dick, A.; Hickel, T.; Neugebauer, J.; Schneider, J. M.: The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys. Journal of Physics: Condensed Matter 23 (24), 246003 (2011)
  2. 82.
    Zeitschriftenartikel
    Körmann, F.; Dick, A.; Hickel, T.; Neugebauer, J.: Role of spin quantization in determining the thermodynamic properties of magnetic transition metals. Physical Review B 83 (16), 165114 (2011)
  3. 83.
    Zeitschriftenartikel
    Abbasi, A.; Dick, A.; Hickel, T.; Neugebauer, J.: First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys. Acta Materialia 59, S. 3041 - 3048 (2011)
  4. 84.
    Zeitschriftenartikel
    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), S. 86 - 100 (2011)
  5. 85.
    Zeitschriftenartikel
    Nazarov, R.; Hickel, T.; Neugebauer, J.: First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron. Physical Review B 82 (22), S. 224104-1 - 224104-11 (2010)
  6. 86.
    Zeitschriftenartikel
    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), S. 4506 - 4512 (2010)
  7. 87.
    Zeitschriftenartikel
    Körmann, F.; Dick, A.; Hickel, T.; Neugebauer, J.: Rescaled Monte Carlo approach for magnetic systems: Ab initio thermodynamics of bcc iron. Physical Review B 81 (13), S. 134425 - 134434 (2010)
  8. 88.
    Zeitschriftenartikel
    Marquardt, O.; Boeck, S.; Freysoldt, C.; Hickel, T.; Neugebauer, J.: Plane-wave implementation of the real-space k.p formalism and continuum elasticity theory. Computer Physics Communications 181 (4), S. 765 - 771 (2010)
  9. 89.
    Zeitschriftenartikel
    Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio study on the solubility and kinetics of hydrogen in austenitic high Mn steels. (eingereicht)
  10. 90.
    Zeitschriftenartikel
    Hallstedt, B.; Djurovica, D.; von Appen, J.; Dronskowski, R.; Dick, A.; Körmann, F.; Hickel, T.; Neugebauer, J.: Thermodynamic properties of cementite (Fe3C). CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34, S. 129 - 133 (2010)
  11. 91.
    Zeitschriftenartikel
    Marquardt, O.; Hickel, T.; Neugebauer, J.: Polarization-induced charge carrier separation in polar and nonpolar grown GaN quantum dots. Journal of Applied Physics 106, S. 083707-1 - 083707-7 (2009)
  12. 92.
    Zeitschriftenartikel
    Dick, A.; Hickel, T.; Neugebauer, J.: The Effect of Disorder on the Concentration-Dependence of Stacking Fault Energies in Fe1-xMnx – A First Principles Study. Steel Research International 80 (9), S. 603 - 608 (2009)
  13. 93.
    Zeitschriftenartikel
    Körmann, F.; Dick, A.; Hickel, T.; Neugebauer, J.: Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations. Physical Review B 79, 184406, S. 184406-1 - 184406-5 (2009)
  14. 94.
    Zeitschriftenartikel
    Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio up to the melting point: Anharmonicity and vacancies in aluminum. Physical Review B 79 (13), 134106 (2009)
  15. 95.
    Zeitschriftenartikel
    Uijttewaal, M.; Hickel, T.; Neugebauer, J.; Gruner, M. E.; Entel, P.: Understanding the phase transformations of the Ni2MnGa shape memory system from first principles. Physical Review Letters 102 (3), 035702 (2009)
  16. 96.
    Zeitschriftenartikel
    Hickel, T.; Dick, A.; Grabowski, B.; Körmann, F.; Neugebauer, J.: Steel design from fully parameter-free ab initio computer simulations. Steel Research International 80, S. 4 - 8 (2009)
  17. 97.
    Zeitschriftenartikel
    Marquardt, O.; Mourad, D.; Schulz, S.; Hickel, T.; Czycholl, G.; Neugebauer, J.: A comparison of atomistic and continuum theoretical approaches to determine electronic properties of GaN/AlN quantum dots. Physical Review B 78, 235302 (2008)
  18. 98.
    Zeitschriftenartikel
    Lencer, D.; Salinga, M.; Grabowski, B.; Hickel, T.; Neugebauer, J.: A map for phase-change materials. Nature Materials 7, S. 972 - 977 (2008)
  19. 99.
    Zeitschriftenartikel
    Körmann, F.; Dick, A.; Grabowski, B.; Hallstedt, B.; Hickel, T.; Neugebauer, J.: Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B 78, 033102 (2008)
  20. 100.
    Zeitschriftenartikel
    Grabowski, B.; Hickel, T.; Neugebauer, J.: Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends. Physical Review B 76 (2), 024309 (2007)
 
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