Publications

Publications

Journal Article (6)

  1. 1.
    Journal Article
    Albrecht, M.; Abu-Farsakh, H.; Remmele, T.; Geelhaar, L.; Riechert, H.; Neugebauer, J.: Compositional Correlation and Anticorrelation in Quaternary Alloys: Competition Between Bulk Thermodynamics and Surface Kinetics. Physical Review Letters 99 (20), 206103 (2007)
  2. 2.
    Journal Article
    Sob, M.; Friák, M.; Wang, L. G.; Kuriplach, J.: The role of ab initio electronic structure calculations in contemporary materials science - part 2. Journal of Functional Materials 1 (11), pp. 408 - 418 (2007)
  3. 3.
    Journal Article
    Sob, M.; Friák, M.; Wang, L. G.; Kuriplach, J.: The role of ab initio electronic structure calculations in contemporary materials science - part 1. Journal of Functional Materials 1 (10), pp. 363 - 367 (2007)
  4. 4.
    Journal Article
    Raabe, D.; Sander, B.; Friák, M.; Ma, D.; Neugebauer, J.: Theory-guided bottom-up design of β-titanium alloys as biomaterials based on first principles calculations: Theory and experiments. Acta Materialia 55 (13), pp. 4475 - 4487 (2007)
  5. 5.
    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)
  6. 6.
    Journal Article
    Soon, A.; Wong, L.; Lee, M.; Todorova, M.; Delley, B.; Stampfl, C.: Nitrogen adsorption and thin surface nitrides on Cu(111) from first-principles. Surface Science 601, pp. 4775 - 4785 (2007)

Talk (66)

  1. 7.
    Talk
    Grabowski, B.; Hickel, T.; Neugebauer, J.: From ab initio to materials properties: Accuracy and error bars of DFT thermodynamics. Phonon Workshop, Krakau, Poland (2007)
  2. 8.
    Talk
    Hickel, T.; Uijttewaal, M.; Grabowski, B.; Neugebauer, J.: Determination of symmetry reduced structures by a soft-phonon analysis in magnetic shape memory alloys. 2nd Workshop on ab initio phonon calculations, Cracow, Poland (2007)
  3. 9.
    Talk
    Hickel, T.; Uijttewaal, M.; Grabowski, B.; Neugebauer, J.: First principles Determination of Phase Transitions in Magnetic Shape Memory Alloys. MRS Fall Meeting 2007, Boston, MA, USA (2007)
  4. 10.
    Talk
    Neugebauer, J.: Ab initio thermodynamic and kinetics based on material design: Present status and perspectives. Seminar at the University of Oxford, Dept. of Materials, Oxford, UK (2007)
  5. 11.
    Talk
    Pinto, H.; Petrov, M.; Friak, M.; Lymperakis, L.; Fabritius, H.; Neugebauer, J.; Raabe, D.; Pyzalla, A. R.: Eigenspannungen am Hummerexoskelett. Sitzung des FA 13 Eigenspannungen am AWT, IFW Dresden, Germany (2007)
  6. 12.
    Talk
    Raabe, D.; Roters, F.; Ma, D.; Zaefferer, S.; Friák, M.; Zaafarani, N.: Orientation patterning below indents and Bottom-up mechanical design by using quantum mechanics. Symposium Multiscale Plasticity of Crystalline Materials of the International Union of Theoretical and Applied Mechanics (IUTAM), TU Eindhoven, The Netherlands (2007)
  7. 13.
    Talk
    Friák, M.; Sander, B.; Ma, D.; Raabe, D.; Neugebauer, J.: Phase stability and mechanical properties of alloys. International Max-Planck Workshop on Multiscale Modeling of Condensed Matter, Sant Feliu de Guixols, Spain (2007)
  8. 14.
    Talk
    Lymperakis, L.; Neugebauer, J.: Solid-Solid interfaces. International Max-Planck Workshop Multiscale Materials Modeling of Condensed Matter, Sant Feliu de Guixols, Spain (2007)
  9. 15.
    Talk
    Neugebauer, J.: Ab initio thermodynamics. International Max-Planck Workshop Multiscale Materials Modeling of Condensed Matter, Sant Feliu de Guixols, Spain (2007)
  10. 16.
    Talk
    Friák, M.; Neugebauer, J.: First principles study of the anomalous volume-composition effect in Fe-Al and Fe-Ga alloys. 4th Discussion Meeting on the Development of Innovative Iron Aluminum Alloys, Interlaken, Switzerland (2007)
  11. 17.
    Talk
    Abu-Farsakh, H.; Neugebauer, J.: Ab-initio study of the thermodynamics and kinetics of N at GaAs(001) surface. PAW workshop 2007, Goslar, Germany (2007)
  12. 18.
    Talk
    Dick, A.; Neugebauer, J.: Ab initio STM and STS simulations on magnetic and nonmagnetic metallic surfaces. Computational Materials Science Workshop, Goslar, Germany (2007)
  13. 19.
    Talk
    Freysoldt, C.; Neugebauer, J.: Charged Point Defects in Semiconductors. PAW workshop 2007, Goslar, Germany (2007)
  14. 20.
    Talk
    Friák, M.; Sander, B.; Ma, D.; Raabe, D.; Neugebauer, J.: Ab initio study of the thermodynamics and elasticity in polycrystals. PAW workshop 2007, Goslar, Germany (2007)
 
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