Veröffentlichungen

Zeitschriftenartikel (16)

1. 1.
   MPG.PuRe

   DOI
   Zeitschriftenartikel

   Counts, W. A.; Friák, M.; Raabe, D.; Neugebauer, J.: Using ab initio calculations in designing bcc MgLi–X alloys for ultra-lightweight applications. Advanced Engineering Materials 12 (12), S. 1198 - 1205 (2010)
2. 2.
   MPG.PuRe
   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)
3. 3.
   MPG.PuRe

   DOI
   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)
4. 4.
   MPG.PuRe

   DOI
   Zeitschriftenartikel

   Valtiner, M.; Todorova, M.; Neugebauer, J.: Hydrogen Adsorption on polar ZnO(0001)–Zn: Extending equilibrium surface phase diagrams to kinetically stabilized structures. Physical Review B 82 (16), 165418 (2010)
5. 5.
   MPG.PuRe

   DOI
   Zeitschriftenartikel

   Counts, W. A.; Friák, M.; Raabe, D.; Neugebauer, J.: Ab Initio Guided Design of bcc Ternary Mg–Li–X (X=Ca,Al,Si,Zn,Cu) Alloys for Ultra-Lightweight Applications. Advanced Engineering Materials 12 (7), S. 572 - 576 (2010)
6. 6.
   MPG.PuRe

   DOI
   Zeitschriftenartikel

   Krein, R.; Friák, M.; Neugebauer, J.; Palm, M.; Heilmaier, M.: L2₁-ordered Fe–Al–Ti alloys. Intermetallics 18 (7), S. 1360 - 1364 (2010)
7. 7.
   MPG.PuRe

   DOI
   Zeitschriftenartikel

   Lange, B.; Freysoldt, C.; Neugebauer, J.: Native and hydrogen-containing point defects in Mg₃N₂: A density functional theory study. Physical Review B 81, 224109, S. 1 - 10 (2010)
8. 8.
   MPG.PuRe

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   Friák, M.; Neugebauer, J.: Ab initio study of the anomalous volume-composition dependence. Intermetallics 18, S. 1316 - 1321 (2010)
9. 9.
   MPG.PuRe
   Zeitschriftenartikel

   Friák, M.; Deges, J.; Krein, R.; Frommeyer, G.; Neugebauer, J.: Combined ab initio and experimental study of structural and elastic properties of Fe₃Al-based ternaries. Intermetallics 18, S. 1310 - 1315 (2010)
10. 10.
    MPG.PuRe
    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)
11. 11.
    MPG.PuRe

    DOI
    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)
12. 12.
    MPG.PuRe

    DOI
    Zeitschriftenartikel

    Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio study on the solubility and kinetics of hydrogen in austenitic high Mn steels. (eingereicht)
13. 13.
    MPG.PuRe

    DOI
    Zeitschriftenartikel

    von Pezold, J.; Dick, A.; Friák, M.; Neugebauer, J.: Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al–Ti. Physical Review B 81 (9), S. 094203-1 - 094203-7 (2010)
14. 14.
    MPG.PuRe

    DOI
    Zeitschriftenartikel

    Nikolov, S.; Petrov, M.; Lymperakis, L.; Friák, M.; Sachs, C.; Fabritius, H.; Raabe, D.; Neugebauer, J.: Revealing the Design Principles of High-Performance Biological Composites Using Ab initio and Multiscale Simulations: The Example of Lobster Cuticle. Advanced Materials 22 (4), S. 519 - 526 (2010)
15. 15.
    MPG.PuRe
    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)
16. 16.
    MPG.PuRe
    Zeitschriftenartikel

    Rayson, M. J.: Rapid filtration algorithm to construct a minimal basis on the fly from a primitive Gaussian basis. Computer Physics Communications 181, S. 1051 - 1056 (2010)

Vortrag (119)

1. 17.
   MPG.PuRe
   Vortrag

   Elstnerová, P.; Friák, M.; Fabritius, H. O.; Hickel, T.; Lymperakis, L.; Petrov, M.; Nikolov, S.; Hild, S.; Ziegler, A.; Neugebauer, J.: Enhancing mechanical properties of calcite by Mg substitutions: A quantum-mechanical study. Multiscale design modeling 2010, Brno, Czech Republic (2010)
2. 18.
   MPG.PuRe
   Vortrag

   Neugebauer, J.: Ab initio based multiscale modeling of advanced electronic, structural and biological materials. Colloquium at Montan-Universiät Leoben, Leoben, Austria (2010)
3. 19.
   MPG.PuRe
   Vortrag

   Neugebauer, J.: Ab-initio Determination of Magnetic Free Energies at Finite Temperatures For Realistic Materials. ICAUMS Conference, Jeju Island, South Korea (2010)
4. 20.
   MPG.PuRe
   Vortrag

   Fabritius, H.; Nikolov, S.; Hild, S.; Ziegler, A.; Friák, M.; Neugebauer, J.; Raabe, D.: Design Principles of Load-bearing Cuticle from different Crustacean Species evaluated experimentally and by Ab initio-based Multiscale Simulations. MRS Fall Meeting 2010, Boston, MA, USA (2010)