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Journal Article (247)

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

   Sözen, H. I.; Hickel, T.; Neugebauer, J.: Impact of magnetism on the phase stability of rare-earth based hard magnetic materials. Calphad 68, 101731 (2020)
3. 3.
   MPG.PuRe

   DOI
   Journal Article

   Šlapáková, M.; Zendegani, A.; Liebscher, C.; Hickel, T.; Neugebauer, J.; Hammerschmidt, T.; Ormeci, A.; Grin, J.; Dehm, G.; Kumar, K. S. et al.; Stein, F.: Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe₂. Acta Materialia 183, pp. 362 - 376 (2020)
4. 4.
   MPG.PuRe
   Journal Article

   Ashton, M. W.; Mishra, A.; Neugebauer, J.; Freysoldt, C.: Ab initio Description of Bond-Breaking in Large Electric Fields. Condensed Matter: Materials Science (2020)
5. 5.
   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)
6. 6.
   MPG.PuRe

   DOI
   Journal Article

   Kostiuchenko, T.; Körmann, F.; Neugebauer, J.; Shapeev, A.: Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials. npj Computational Materials 5 (1), 55 (2019)
7. 7.
   MPG.PuRe

   DOI
   Journal Article

   Sözen, H. I.; Semih, E.; Maccari, F.; Skokov, K.; Gutfleisch, O.; Körmann, F.; Neugebauer, J.; Hickel, T.: Ab initio phase stabilities of Ce-based hard magnetic materials and comparison with experimental phase diagrams. Phys. Rev. Materials 3, 084407 (2019)
8. 8.
   MPG.PuRe

   DOI
   Journal Article

   Rao, Z.; Ponge, D.; Körmann, F.; Ikeda, Y.; Schneeweiss, O.; Friák, M.; Neugebauer, J.; Raabe, D.; Li, Z.: Invar effects in FeNiCo medium entropy alloys: From an Invar treasure map to alloy design. Intermetallics 111, 106520 (2019)
9. 9.
   MPG.PuRe

   DOI
   Journal Article

   Janßen, J.; Surendralal, S.; Lysogorskiy, Y.; Todorova, M.; Hickel, T.; Drautz, R.; Neugebauer, J.: pyiron: An integrated development environment for computational materials sciences. Computational Materials Science 163, pp. 24 - 36 (2019)
10. 10.
    MPG.PuRe

    DOI
    Journal Article

    Kwiatkowski da Silva, A.; Kamachali, R. D.; Ponge, D.; Gault, B.; Neugebauer, J.; Raabe, D.: Thermodynamics of grain boundary segregation, interfacial spinodal and their relevance for nucleation during solid-solid phase transitions. Acta Materialia 168, pp. 109 - 120 (2019)
11. 11.
    MPG.PuRe

    DOI

    supplementary-material
    Journal Article

    Sohn, S. S.; Kwiatkowski da Silva, A.; Ikeda, Y.; Körmann, F.; Lu, W.; Choi, W. S.; Gault, B.; Ponge, D.; Neugebauer, J.; Raabe, D.: Ultrastrong Medium‐Entropy Single‐Phase Alloys Designed via Severe Lattice Distortion. Advanced Materials 31, 1807142 (2019)
12. 12.
    MPG.PuRe

    DOI
    Journal Article

    Lysogorskiy, Y.; Hammerschmidt, T.; Janßen, J.; Neugebauer, J.; Drautz, R.: Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering 27 (2), 025007 (2019)
13. 13.
    MPG.PuRe

    DOI
    Journal Article

    Freysoldt, C.; Merz, P.; Schmidt, M.; Mohitkar, S.; Felser, C.; Neugebauer, J.; Jansen, M.: Discovery of Elusive K₄O₆, a Compound Stabilized by Configurational Entropy of Polarons. Angewandte Chemie 58 (1), pp. 149 - 153 (2019)
14. 14.
    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)
15. 15.
    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)
16. 16.
    MPG.PuRe

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    Journal Article

    Möller, J. J.; Mrovec, M.; Bleskov, I.; Neugebauer, J.; Hammerschmidt, T.; Drautz, R.; Elsässer, C.; Hickel, T.; Bitzek, E.: 110 planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials. Physical Review Materials 2 (9), 093606 (2018)
17. 17.
    MPG.PuRe

    DOI
    Journal Article

    Ikeda, Y.; Körmann, F.; Tanaka, I.; Neugebauer, J.: Impact of chemical fluctuations on stacking fault energies of CrCoNi and CrMnFeCoNi high entropy alloys from first principles. Entropy 20 (9), 655 (2018)
18. 18.
    MPG.PuRe

    DOI
    Journal Article

    Gupta, A.; Kulitcki, V.; Kavakbasi, B. T.; Buranova, Y.; Neugebauer, J.; Wilde, G.; Hickel, T.; Divinski, S. V.: Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys. Physical Review Materials 2 (7), 073801 (2018)
19. 19.
    MPG.PuRe

    DOI
    Journal Article

    Liebscher, C.; Stoffers, A.; Alam, M.; Lymperakis, L.; Cojocaru-Mirédin, O.; Gault, B.; Neugebauer, J.; Dehm, G.; Scheu, C.; Raabe, D.: Strain-Induced Asymmetric Line Segregation at Faceted Si Grain Boundaries. Physical Review Letters 121 (015702), 015702, pp. 1 - 5 (2018)
20. 20.
    MPG.PuRe

    DOI
    Journal Article

    Gong, Y.; Grabowski, B.; Glensk, A.; Körmann, F.; Neugebauer, J.; Reed, R. C.: Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni. Physical Review B 97 (21), 214106 (2018)