Publications

Journal Article (151)

1. 1.
   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)
2. 2.
   MPG.PuRe

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   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)
3. 3.
   MPG.PuRe

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   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)
4. 4.
   MPG.PuRe

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   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)
5. 5.
   MPG.PuRe

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   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)
6. 6.
   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)
7. 7.
   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)
8. 8.
   MPG.PuRe

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   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)
9. 9.
   MPG.PuRe

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   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)
10. 10.
    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)
11. 11.
    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)
12. 12.
    MPG.PuRe

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    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)
13. 13.
    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)
14. 14.
    MPG.PuRe

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    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)
15. 15.
    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)
16. 16.
    MPG.PuRe

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    Journal Article

    Luo, H.; Li, Z.; Mingers, A. M.; Raabe, D.: Corrosion behavior of an equiatomic CoCrFeMnNi high-entropy alloy compared with 304 stainless steel in sulfuric acid solution. Corrosion Science 134, pp. 131 - 139 (2018)
17. 17.
    MPG.PuRe

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    Journal Article

    Wang, M.; Li, Z.; Raabe, D.: In-situ SEM observation of phase transformation and twinning mechanisms in an interstitial high-entropy alloy. Acta Materialia 147, pp. 236 - 246 (2018)
18. 18.
    MPG.PuRe

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    Journal Article

    Ko, W.-S.; Grabowski, B.; Neugebauer, J.: Impact of asymmetric martensite and austenite nucleation and growth behavior on the phase stability and hysteresis of freestanding shape-memory nanoparticles. Physical Review Materials 2 (3), 030601 (2018)
19. 19.
    MPG.PuRe

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    Journal Article

    Gharavi, M.; Armiento, R.; Alling, B.; Eklund, P.: Theoretical study of phase stability, crystal and electronic structure of MeMgN₂ (Me = Ti, Zr, Hf) compounds. Journal of Materials Science: Materials in Electronics 53 (6), pp. 4294 - 4305 (2018)
20. 20.
    MPG.PuRe

    DOI

    supplementary-material
    Journal Article

    Katnagallu, S.; Dagan, M.; Parviainen, S.; Nematollahi, G. A.; Grabowski, B.; Bagot, P. A. J.; Rolland, N.; Neugebauer, J.; Raabe, D.; Vurpillot, F. et al.; Moody, M. P.; Gault, B.: Impact of local electrostatic field rearrangement on field ionization. Journal of Physics D: Applied Physics 51 (10), 105601, pp. 1 - 10 (2018)