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Zeitschriftenartikel (15)

1. 1.
   MPG.PuRe

   DOI

   supplementary-material
   Zeitschriftenartikel

   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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   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)
3. 3.
   MPG.PuRe

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   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)
4. 4.
   MPG.PuRe

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   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)
5. 5.
   MPG.PuRe

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   Zeitschriftenartikel

   Guénolé, J.; Mouhib, F.-Z.; Huber, L.; Grabowski, B.; Korte-Kerzel, S.: Basal slip in laves phases: The synchroshear dislocation. Scripta Materialia 166, S. 134 - 138 (2019)
6. 6.
   MPG.PuRe

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   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, S. 24 - 36 (2019)
7. 7.
   MPG.PuRe

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   supplementary-material
   Zeitschriftenartikel

   Chang, Y.; Mouton, I.; Stephenson, L.; Ashton, M. W.; Zhang, G. K.; Szczepaniak, A.; Lu, W.; Ponge, D.; Raabe, D.; Gault, B.: Quantification of solute deuterium in titanium deuteride by atom probe tomography with both laser pulsing and high-voltage pulsing: influence of the surface electric field. New Journal of Physics 21, 053025 (2019)
8. 8.
   MPG.PuRe

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   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, S. 109 - 120 (2019)
9. 9.
   MPG.PuRe

   DOI

   supplementary-material
   Zeitschriftenartikel

   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)
10. 10.
    MPG.PuRe

    DOI

    supplementary-material
    Zeitschriftenartikel

    Roters, F.; Diehl, M.; Shanthraj, P.; Eisenlohr, P.; Reuber, J. C.; Wong, S. L.; Maiti, T.; Ebrahimi, A.; Hochrainer, T.; Fabritius, H.-O. et al.; Nikolov, S. D.; Friák, M.; Fujita, N.; Grilli, N.; Janssens, K. G.F.; Jia, N.; Kok, P.; Ma, D.; Meier, F.; Werner, E.; Stricker, M.; Weygand, D. M.; Raabe, D.: DAMASK – The Düsseldorf Advanced Material Simulation Kit for modeling multi-physics crystal plasticity, thermal, and damage phenomena from the single crystal up to the component scale. Computational Materials Science 158, S. 420 - 478 (2019)
11. 11.
    MPG.PuRe

    DOI
    Zeitschriftenartikel

    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)
12. 12.
    MPG.PuRe

    DOI
    Zeitschriftenartikel

    Ashton, M. W.; Trometer, N.; Mathew, K.; Suntivich, J.; Freysoldt, C.; Sinnott, S. B.; Hennig, R. G.: Predicting the Electrochemical Synthesis of 2D Materials from First Principles. The Journal of Physical Chemistry C 123 (5), S. 3180 - 3187 (2019)
13. 13.
    MPG.PuRe

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    Zeitschriftenartikel

    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), S. 149 - 153 (2019)
14. 14.
    MPG.PuRe

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    Maurer, R. J.; Freysoldt, C.; Reilly, A. M.; Brandenburg, J. G.; Hofmann, O. T.; Björkman, T.; Lebègue, S.; Tkatchenko, A.: Advances in Density-Functional Calculations for Materials Modeling. Annual Review of Materials Research 49, S. 1 - 30 (2019)
15. 15.
    MPG.PuRe

    DOI

    supplementary-material
    Zeitschriftenartikel

    Oh, H. S.; Kim, S. J.; Odbadrakh, K.; Ryu, W. H.; Yoon, K. N.; Mu, S.; Körmann, F.; Ikeda, Y.; Tasan, C. C.; Raabe, D. et al.; Egami, T.; Park, E. S.: Engineering atomic-level complexity in high-entropy and complex concentrated alloys. Nature Communications 10, 2090 (2019)

Vortrag (17)

1. 16.
   MPG.PuRe
   Vortrag

   Raabe, D.; Neugebauer, J.; Körmann, F.; Rao, Z.; Gault, B.; Lu, W.; Li, Z.: Metastability High Entropy Alloy Design. MRS Fall Conference, Boston, MA, USA (2019)
2. 17.
   MPG.PuRe
   Vortrag

   Ikeda, Y.; Neugebauer, J.; Körmann, F.: Interstitial alloying and stacking-fault energies in CrMnFeCoNi. 3rd German-Dutch Workshop on “Computational Materials Science” , Domburg, The Netherlands (2019)
3. 18.
   MPG.PuRe
   Vortrag

   Raabe, D.; Ponge, D.; Kwiatkowski da Silva, A.; Makineni, S. K.; Katnagallu, S.; Stephenson, L.; Kontis, P.; Freysoldt, C.; Neugebauer, J.; Gault, B.: Chemistry at Lattice Defects Probed at Atomic Scale. 20th International Union of Materials Research Societies International Conference in Asia IUMRS, Perth, Australia (2019)
4. 19.
   MPG.PuRe
   Vortrag

   Ikeda, Y.; Ishibashi, S.; Neugebauer, J.; Körmann, F.: Tuning stacking-fault energies and local lattice distortions in high-entropy alloys. Theory of Complex Disorder in Materials (TCDM2019) , Linköping, Sweden (2019)
5. 20.
   MPG.PuRe
   Vortrag

   Raabe, D.; Ponge, D.; Li, Z.; Neugebauer, J.; Körmann, F.; Rao, Z.; Gault, B.: Metastable High Entropy Alloys. World Congress on High Entropy Alloys, Seattle, WA, USA (2019)