Publications

Journal Article (156)

1. 1.
   MPG.PuRe

   DOI

   supplementary-material
   Journal Article

   Zhao, H.; Huber, L.; Lu, W.; Peter, N. J.; An, D.; De Geuser, F.; Dehm, G.; Ponge, D.; Neugebauer, J.; Gault, B. et al.; Raabe, D.: Interplay of Chemistry and Faceting at Grain Boundaries in a Model Al Alloy. Physical Review Letters 124, 106102 (2020)
2. 2.
   MPG.PuRe

   DOI

   supplementary-material
   Journal Article

   Grabowski, B.; Ikeda, Y.; Srinivasan, P.; Körmann, F.; Freysoldt, C.; Duff, A. I.; Shapeev, A.; Neugebauer, J.: Ab initio vibrational free energies including anharmonicity for multicomponent alloys. npj Computational Materials 5 (1), 80 (2019)
3. 3.
   MPG.PuRe

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   Journal Article

   Korbmacher, D.; Glensk, A.; Duff, A. I.; Finnis, M. W.; Grabowski, B.; Neugebauer, J.: Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the β to ω transformation in titanium. Physical Review B 100 (10), 104110 (2019)
4. 4.
   MPG.PuRe

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   Journal Article

   Guénolé, J.; Mouhib, F.-Z.; Huber, L.; Grabowski, B.; Korte-Kerzel, S.: Basal slip in laves phases: The synchroshear dislocation. Scripta Materialia 166, pp. 134 - 138 (2019)
5. 5.
   MPG.PuRe

   DOI

   supplementary-material
   Journal Article

   Zhang, X.; Grabowski, B.; Körmann, F.; Ruban, A. V.; Gong, Y.; Reed, R. C.; Hickel, T.; Neugebauer, J.: Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni. Physical Review B 98, 224106 (2018)
6. 6.
   MPG.PuRe

   DOI

   supplementary-material
   Journal Article

   Peter, N. J.; Frolov, T.; Duarte, M. J.; Hadian, R.; Ophus, C.; Kirchlechner, C.; Liebscher, C.; Dehm, G.: Segregation-Induced Nanofaceting Transition at an Asymmetric Tilt Grain Boundary in Copper. Physical Review Letters 121, 255502 (2018)
7. 7.
   MPG.PuRe

   DOI
   Journal Article

   Huber, L.; Hadian, R.; Grabowski, B.; Neugebauer, J.: A machine learning approach to model solute grain boundary segregation. npj Computational Materials 4 (1), 64 (2018)
8. 8.
   MPG.PuRe

   DOI

   supplementary-material
   Journal Article

   Hadian, R.; Grabowski, B.; Neugebauer, J.: GB code: A grain boundary generation code. The Journal of Open Access Software 3, 900 (2018)
9. 9.
   MPG.PuRe

   DOI
   Journal Article

   Stockem, I.; Bergman, A.; Glensk, A.; Hickel, T.; Körmann, F.; Grabowski, B.; Neugebauer, J.; Alling, B.: Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study. Physical Review Letters 121 (12), 125902 (2018)
10. 10.
    MPG.PuRe

    DOI
    Journal Article

    Fallqvist, A.; Olovsson, W.; Alling, B.; Palisaitis, J.; Belov, M. P.; Abrikosov, I. A.; Hultman, L.; Persson, P. O. Å.: Resolving the debated atomic structure of the metastable cubic SiN_x tissue phase in nanocomposites with TiN. Physical Review Materials 2 (9), 093608 (2018)
11. 11.
    MPG.PuRe

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    Journal Article

    Ekholm, M.; Gambino, D.; Jönsson, H. J. M.; Tasnádi, F.; Alling, B.; Abrikosov, I. A.: Assessing the SCAN functional for itinerant electron ferromagnets. Physical Review B 98 (9), 094413 (2018)
12. 12.
    MPG.PuRe

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    Journal Article

    Gambino, D.; Alling, B.: Lattice relaxations in disordered Fe-based materials in the paramagnetic state from first principles. Physical Review B 98 (6), 064105 (2018)
13. 13.
    MPG.PuRe

    DOI
    Journal Article

    Zhang, Z.; Koyama, M.; Wang, M.; Tsuzaki, K.; Tasan, C. C.; Noguchi, H.: Microstructural mechanisms of fatigue crack non-propagation in TRIP-maraging steels. International Journal of Fatigue 113, pp. 126 - 136 (2018)
14. 14.
    MPG.PuRe

    DOI
    Journal Article

    Khosravani, A.; Morsdorf, L.; Tasan, C. C.; Kalidindi, S. R.: Multiresolution mechanical characterization of hierarchical materials: Spherical nanoindentation on martensitic Fe–Ni–C steels. Acta Materialia 153, pp. 257 - 269 (2018)
15. 15.
    MPG.PuRe

    DOI
    Journal Article

    Ektarawong, A.; Alling, B.: Stability of SnSe_1-xS_x solid solutions revealed by first-principles cluster expansion. Journal of Physics: Condensed Matter 30 (29), 29LT01 (2018)
16. 16.
    MPG.PuRe
    Journal Article

    Rohwerder, M.; Schneider, J. M.; Grabowski, B.: Self-reduction for protection of metallic materials. Chernye Metally (6), pp. 37 - 38 (2018)
17. 17.
    MPG.PuRe

    DOI
    Journal Article

    Zhang, X.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Calculating free energies of point defects from ab initio. Computational Materials Science 148, pp. 249 - 259 (2018)
18. 18.
    MPG.PuRe

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    Journal Article

    Ektarawong, A.; Simak, S. I.; Alling, B.: Structural models of increasing complexity for icosahedral boron carbide with compositions throughout the single-phase region from first principles. Physical Review B 97 (17), 174104 (2018)
19. 19.
    MPG.PuRe

    DOI
    Journal Article

    Hadian, R.; Grabowski, B.; Finnis, M. W.; Neugebauer, J.: Migration mechanisms of a faceted grain boundary. Physical Review Materials 2 (4), 043601 (2018)
20. 20.
    MPG.PuRe

    DOI
    Journal Article

    Korbmacher, D.; von Pezold, J.; Brinckmann, S.; Neugebauer, J.; Hüter, C.; Spatschek, R. P.: Modeling of phase equilibria in Ni–H: Bridging the atomistic with the continuum scale. Metals 8 (4), 280 (2018)