Veröffentlichungen

Veröffentlichungen

Zeitschriftenartikel (39)

  1. 21.
    Zeitschriftenartikel
    Sandlöbes, S.; Pei, Z.; Friák, M.; Zhu, L.-F.; Wang, F.; Zaefferer, S.; Raabe, D.; Neugebauer, J.: Ductility improvement of Mg alloys by solid solution: Ab initio modeling, synthesis and mechanical properties. Acta Materialia 70, S. 92 - 104 (2014)
  2. 22.
    Zeitschriftenartikel
    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)
  3. 23.
    Zeitschriftenartikel
    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, S. 274 - 282 (2014)
  4. 24.
    Zeitschriftenartikel
    Leineweber, A.; Berger, T.; Udyansky, A.; Bugaev, V. N.; Duppel, V.: The incommensurate crystal structure of the Pd5b1-z phase; B ordering driven by elastic interaction between B atoms. Zeitschrift für Kristallographie: International Journal for Structural, Physical, and Chemical Aspects of Crystalline Materials 229 (5), S. 353 - 367 (2014)
  5. 25.
    Zeitschriftenartikel
    Nazarov, R.; Hickel, T.; Neugebauer, J.: Ab initio study of H-vacancy interactions in fcc metals: Implications for the formation of superabundant vacancies. Physical Review B 89 (14), 144108 (2014)
  6. 26.
    Zeitschriftenartikel
    Bar-Sinai, Y.; Spatschek, R. P.; Brener, E. A.; Bouchbinder, E.: On the velocity-strengthening behavior of dry friction. Journal of Geophysical Research: Solid Earth 119 (3), S. 1738 - 1748 (2014)
  7. 27.
    Zeitschriftenartikel
    Hüter, C.; Nguyen, C.-D.; Spatschek, R. P.; Neugebauer, J.: Scale bridging between atomistic and mesoscale modelling: Applications of amplitude equation descriptions. Modelling and Simulation in Materials Science and Engineering 22 (3), 034001 (2014)
  8. 28.
    Zeitschriftenartikel
    Freysoldt, C.; Grabowski, B.; Hickel, T.; Neugebauer, J.; Kresse, G.; Janotti, A.; Van de Walle, C. G.: First-principles calculations for point defects in solids. Reviews of Modern Physics 86 (1), 253 (2014)
  9. 29.
    Zeitschriftenartikel
    Todorova, M.; Neugebauer, J.: Extending the concept of defect chemistry from semiconductor physics to electrochemistry. Physical Review Applied 1 (1), 014001 (2014)
  10. 30.
    Zeitschriftenartikel
    Duff, A.; Lymperakis, L.; Neugebauer, J.: Understanding and controlling indium incorporation and surface segregation on InxGa1-xN surfaces: An ab initio approach. Physical Review B 89 (8), 085307 (2014)
  11. 31.
    Zeitschriftenartikel
    Emmerich, H.; Virnau, P.; Wilde, G.; Spatschek, R. P.: Heterogeneous nucleation and microstructure formation: Steps towards a system and scale bridging understanding. European Physical Journal - Special Topics 223 (3), S. 337 - 346 (2014)
  12. 32.
    Zeitschriftenartikel
    Boussinot, G.; Schulz, R.; Hüter, C.; Brener, E. A.; Spatschek, R. P.: Elastic and plastic effects on heterogeneous nucleation and nanowire formation. European Physical Journal-Special Topics 223 (3), S. 527 - 543 (2014)
  13. 33.
    Zeitschriftenartikel
    Holec, D.; Friák, M.; Dlouhý, A.; Neugebauer, J.: Ab initio study of point defects in NiTi-based alloys. Physical Review B 89 (1), 014110 (2014)
  14. 34.
    Zeitschriftenartikel
    Schulz, T.; Duff, A.; Remmele, M.; Korytov, T.; Markut, M.; Albrecht, M.; Lymperakis, L.; Neugebauer, J.; Chèze, C.; Skierbiszewski, C.: Separating strain from composition in unit cell parameter maps obtained from aberration corrected high resolution transmission electron microscopy imaging. Journal of Applied Physics 115 (3), 033113 (2014)
  15. 35.
    Zeitschriftenartikel
    Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Breakdown of the Arrhenius law in describing vacancy formation energies: The importance of local anharmonicity revealed by Ab initio thermodynamics. Physical Review X 4 (1), 011018 (2014)
  16. 36.
    Zeitschriftenartikel
    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), S. 53 - 80 (2014)
  17. 37.
    Zeitschriftenartikel
    Palumbo, M.; Burton, B. P.; Costa e Silva, A. L. V.; Fultz, B. T.; Grabowski, B.; Grimvall, G.; Hallstedt, B.; Hellman, O.; Lindahl, B. B.; Schneider, A. L. et al.; Turchi, P. E. A.; Xiong, W.: Thermodynamic modelling of crystalline unary phases. Physica Status Solidi B 251 (1), S. 14 - 32 (2014)
  18. 38.
    Zeitschriftenartikel
    Rogal, J.; Divinski, S. V.; Finnis, M. W.; Glensk, A.; Neugebauer, J.; Perepezko, J. H.; Schuwalow, S.; Sluiter, M. H. F.; Sundman, B. O.: Perspectives on point defect thermodynamics. Physica Status Solidi B 251 (1), S. 97 - 129 (2014)
  19. 39.
    Zeitschriftenartikel
    Zhu, L.-F.; Friák, M.; Udyansky, A.; Ma, D.; Schlieter, A.; Kühn, U.; Eckert, J.; Neugebauer, J.: Ab initio based study of finite-temperature structural, elastic and thermodynamic properties of FeTi. Intermetallics 45, S. 11 - 17 (2014)

Konferenzbeitrag (2)

  1. 40.
    Konferenzbeitrag
    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, Bd. 592-593, S. 335 - 341. 7th International Conference on Materials Structure and Micromechanics of Fracture (MSMF 7), Brno, Czech Republic, 01. Juli 2013 - 03. Juli 2013. (2014)
 
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