Publications

Journal Article (381)

1. 1.
   MPG.PuRe

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   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

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   Kürnsteiner, P.; Bajaj, P.; Gupta, A.; Wilms, M. B.; Weisheit, A.; Li, X.; Leinenbach, C.; Gault, B.; Jägle, E. A.; Raabe, D.: Control of thermally stable core-shell nano-precipitates in additively manufactured Al–Sc–Zr alloys. Additive Manufacturing 32, 100910 (2020)
3. 3.
   MPG.PuRe

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   supplementary-material
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   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)
4. 4.
   MPG.PuRe

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   Guo, W.; Su, J.; Lu, W.; Liebscher, C.; Kirchlechner, C.; Ikeda, Y.; Körmann, F.; Liu, X.; Xue, Y.; Dehm, G.: Dislocation-induced breakthrough of strength and ductility trade-off in a non-equiatomic high-entropy alloy. Acta Materialia 185, pp. 45 - 54 (2020)
5. 5.
   MPG.PuRe

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   Gake, T.; Kumagai, Y.; Freysoldt, C.; Oba, F.: Finite-size corrections for defect-involving vertical transitions in supercell calculations. Physical Review B 101, 020102(R) (2020)
6. 6.
   MPG.PuRe

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   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)
7. 7.
   MPG.PuRe

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   supplementary-material
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   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)
8. 8.
   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)
9. 9.
   MPG.PuRe

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   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)
10. 10.
    MPG.PuRe

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    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)
11. 11.
    MPG.PuRe

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    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)
12. 12.
    MPG.PuRe

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    supplementary-material
    Journal Article

    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)
13. 13.
    MPG.PuRe

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    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)
14. 14.
    MPG.PuRe

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    supplementary-material
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    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)
15. 15.
    MPG.PuRe

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    supplementary-material
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    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, pp. 420 - 478 (2019)
16. 16.
    MPG.PuRe

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    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)
17. 17.
    MPG.PuRe

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    Journal Article

    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), pp. 3180 - 3187 (2019)
18. 18.
    MPG.PuRe

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    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)
19. 19.
    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, pp. 1 - 30 (2019)
20. 20.
    MPG.PuRe

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    supplementary-material
    Journal Article

    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)