Publications

Publications

Journal Article (132)

  1. 121.
    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)
  2. 122.
    Journal Article
    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)
  3. 123.
    Journal Article
    Young, T. D.; Marquardt, O.: Influence of strain and polarization on electronic properties of a GaN/AlN quantum dot. Physica Status Solidi C C6 (S2), pp. S557 - S560 (2009)
  4. 124.
    Journal Article
    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)
  5. 125.
    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)
  6. 126.
    Journal Article
    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)
  7. 127.
    Journal Article
    Lencer, D.; Salinga, M.; Grabowski, B.; Hickel, T.; Neugebauer, J.: A map for phase-change materials. Nature Materials 7, pp. 972 - 977 (2008)
  8. 128.
    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)
  9. 129.
    Journal Article
    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)
  10. 130.
    Journal Article
    Ismer, L.; Ireta, J.; Neugebauer, J.: First principles free energy analysis of helix stability: The origin of the low entropy in pi-helices. Journal of Physical Chemistry B 112, pp. 4109 - 4112 (2008)
  11. 131.
    Journal Article
    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)
  12. 132.
    Journal Article
    Hickel, T.; Nolting, W.: A self-consistent projection-operator approach to the Kondo-lattice model. Physica B-Condensed Matter 378-80, pp. 706 - 707 (2006)

Book Chapter (1)

  1. 133.
    Book Chapter
    Nolting, W.; Hickel, T.; Santos, C.: Carrier Induced Ferromagnetism in Concentrated and Diluted Local-Moment Systems. In: Local moment ferromagnets: unique properties for modern applications, pp. 47 - 70. Springer, Berlin, Heidelberg, Germany (2005)

Conference Paper (14)

  1. 134.
    Conference Paper
    McEniry, E.; Hickel, T.; Neugebauer, J.: Atomistic modelling of light-element co-segregation at structural defects in iron. 22nd European Conference on Fracture, ECF 2018, Belgrade, Serbia, August 25, 2018 - September 26, 2018. Procedia Structural Integrity 13, pp. 1099 - 1104 (2018)
  2. 135.
    Conference Paper
    Zendegani, A.; Šlapáková Poková, M.; Liebscher, C.; Stein, F.; Ladines, A. N. C.; Hammerschmidt, T.; Drautz, R.; Körmann, F.; Hickel, T.; Neugebauer, J.: Impact of Magnetism on the Stability of Topologically Close-packed (TCP) Phases in Fe–Nb Alloys. In: Proc. Intermetallics 2017, pp. 89 - 90 (Eds. Heilmaier, M.; Krüger, M.; Mayer, S.; Palm, M.; Stein, F.). Intermetallics 2017, Educational Center Kloster Banz, Bad Staffelstein, Germany, October 02, 2017 - October 06, 2017. Proc. Intermetallics 2017, Jena, Germany (2017)
  3. 136.
    Conference Paper
    Fultz, B. T.; Mauger, L.; Körmann, F.; Grabowski, B.; Lucas, M. S.; Muñoz, J. A.; Tracy, S. J.; Dutta, B.; Hickel, T.; Neugebauer, J.: Stabilization of bcc iron by magnon-phonon interactions. In: PTM 2015 - Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, pp. 709 - 710 (Eds. Chen, L.-Q.; Militzer, M.; Botton, G.; Howe, J.; Sinclair, C. W. et al.). International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, PTM 2015, Whistler, BC, Canada, June 28, 2015 - July 03, 2015. International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, Whistler, BC, Canada (2015)
  4. 137.
    Conference Paper
    Korbmacher, D.; Glensk, A.; Grabowski, B.; Hickel, T.; Duff, A.; Finnis, M. W.; Neugebauer, J.: Ab initio description of the Ti BCC to ω transition at finite temperatures. In: PTM 2015 - Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, pp. 755 - 756 (Eds. Chen, L.-Q.; Militzer, M.; Botton, G.; Howe, J.; Sinclair, C. W. et al.). International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, PTM 2015, Whistler, BC, Canada, June 28, 2015 - July 03, 2015. International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, Whistler, BC, Canada (2015)
  5. 138.
    Conference Paper
    Neugebauer, J.; Glensk, A.; Leyson, G. P. M.; Körmann, F.; Grabowski, B.; Hickel, T.: Ab initio description of finite temperature phase stabilities and transformations. In: PTM 2015 - Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, pp. 751 - 752 (Eds. Chen, L.-Q.; Militzer, M.; Botton, G.; Howe, J.; Sinclair, C. W. et al.). International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, PTM 2015, Whistler, BC, Canada, June 28, 2015 - July 03, 2015. PTM 2015, Whistler, British Columbia (2015)
  6. 139.
    Conference Paper
    Friák, M.; Zhu, L.-F.; 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.: Quantum-mechanical study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals. In: Key Engineering Materials, Vol. 592-593, pp. 335 - 341. 7th International Conference on Materials Structure and Micromechanics of Fracture (MSMF 7), Brno, Czech Republic, July 01, 2013 - July 03, 2013. (2014)
  7. 140.
    Conference Paper
    Bleskov, I.; Theuwissen, K.; Connetable, D.; Lacaze, J.; Gonzalez, H. B.: Effect of Antimony on Primary Graphite Growth in Cast Iron-From Ab-Initio Calculations to Experimental Observations. In: TMS2013 Supplemental Proceedings. 2013 TMS Annual Meeting & Exhibition (Frontiers in Solidification Science Symposium), Henry B. Gonzalez Convention Center, San Antonio, TX, USA, March 03, 2013 - March 07, 2013. (2013)
 
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