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Journal Article (41)

  1. 21.
    Journal Article
    Sawada, H.; Kawakami, K.; Körmann, F.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Partitioning of Cr and Si between cementite and ferrite derived from first-principles thermodynamics. Acta Materialia 102, pp. 241 - 250 (2016)
  2. 22.
    Journal Article
    Ma, D.; Grabowski, B.; Körmann, F.; Neugebauer, J.; Raabe, D.: Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one. Acta Materialia 100, pp. 90 - 97 (2015)
  3. 23.
    Journal Article
    Körmann, F.; Ma, D.; Belyea, D. D.; Lucas, M. S.; Miller, C. W.; Grabowski, B.; Sluiter, M. H. F.: “Treasure maps” for magnetic high-entropy-alloys from theory and experiment. Applied Physics Letters 107 (14), 142404 (2015)
  4. 24.
    Journal Article
    Zhou, L.; Körmann, F.; Holec, D.; Bartosik, M.; Grabowski, B.; Neugebauer, J.; Mayrhofer, P. H.: Structural stability and thermodynamics of CrN magnetic phases from ab initio calculations and experiment. Physical Review B 90 (18), 184102 (2014)
  5. 25.
    Journal Article
    Körmann, F.; Grabowski, B.; Dutta, B.; Hickel, T.; Mauger, L.; Fultz, B. T.; Neugebauer, J.: Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment. Physical Review Letters 113 (16), 165503 (2014)
  6. 26.
    Journal Article
    Palumbo, M.; Fries, S. G.; Corso, A. D.; Körmann, F.; Hickel, T.; Neugebauer, J.: Reliability evaluation of thermophysical properties from first-principles calculations. Journal of Physics: Condensed Matter 26 (33), 335401 (2014)
  7. 27.
    Journal Article
    Ruban, A. V.; Razumovskiy, V. I.; Körmann, F.: Erratum: Spin-wave method for the total energy of paramagnetic state (Phys. Rev. B (2012) 85 (174407)). Physical Review B 89 (17), 179901 (2014)
  8. 28.
    Journal Article
    Haghighat, S. M. H.; von Pezold, J.; Race, C. P.; Körmann, F.; Friák, M.; Neugebauer, J.; Raabe, D.: Influence of the dislocation core on the glide of the ½<111>{110} edge dislocation in bcc-iron: An embedded atom method study. Computational Materials Science 87, pp. 274 - 282 (2014)
  9. 29.
    Journal Article
    Körmann, F.; Breidi, A. A. H.; Dudarev, S. L.; Dupin, N.; Ghosh, G.; Hickel, T.; Korzhavyi, P.; Muñoz, J. A.; Ohnuma, I.: Lambda transitions in materials science: Recent advances in CALPHAD and first-principles modelling. Physica Status Solidi B 251 (1), pp. 53 - 80 (2014)
  10. 30.
    Journal Article
    Körmann, F.; Grabowski, B.; Söderlind, P. A.; Palumbo, M.; Fries, S. G.; Hickel, T.; Neugebauer, J.: Thermodynamic modeling of chromium: strong and weak magnetic coupling. Journal of Physics: Condensed Matter 25 (42), 425401 (2013)
  11. 31.
    Journal Article
    Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron. Physical Review B 85, pp. 125104-1 - 125104-5 (2012)
  12. 32.
    Journal Article
    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. 33.
    Journal Article
    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)
  14. 34.
    Journal Article
    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)
  15. 35.
    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)
  16. 36.
    Journal Article
    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), pp. 134425 - 134434 (2010)
  17. 37.
    Journal Article
    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, pp. 129 - 133 (2010)
  18. 38.
    Journal Article
    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, pp. 184406-1 - 184406-5 (2009)
  19. 39.
    Journal Article
    Hickel, T.; Dick, A.; Grabowski, B.; Körmann, F.; Neugebauer, J.: Steel design from fully parameter-free ab initio computer simulations. Steel Research International 80, pp. 4 - 8 (2009)
  20. 40.
    Journal Article
    Körmann, F.; Kienert, J.; Schwieger, S.; Nolting, W.: Cu cap layer on Ni8/Cu(001): reorientation and Tc-shift. The European Physical Journal B 65, pp. 499 - 504 (2008)
 
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