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Journal Article (42)

1. 1.
   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)
2. 2.
   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)
3. 3.
   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)
4. 4.
   MPG.PuRe

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   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)
5. 5.
   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)
6. 6.
   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)
7. 7.
   MPG.PuRe

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   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)
8. 8.
   MPG.PuRe

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   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)
9. 9.
   MPG.PuRe

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   Journal Article

   Ikeda, Y.; Körmann, F.; Dutta, B.; Carreras, A.; Seko, A.; Neugebauer, J.; Tanaka, I.: Temperature-dependent phonon spectra of magnetic random solid solutions. npj Computational Materials 4 (1), 7 (2018)
10. 10.
    MPG.PuRe

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    Journal Article

    Dutta, B.; Körmann, F.; Hickel, T.; Neugebauer, J.: Impact of Co and Fe doping on the martensitic transformation and the magnetic properties in Ni–Mn-based Heusler alloys. Physica Status Solidi B, 1700455 , pp. 1 - 7 (2017)
11. 11.
    MPG.PuRe

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    Journal Article

    Zegkinoglou, I.; Zendegani, A.; Sinev, I.; Kunze, S.; Mistry, H.; Jeon, H. S.; Zhao, J.; Hu, M. Y.; Alp, E. E.; Piontek, S. et al.; Smialkowski, M.; Apfel, U.-P.; Körmann, F.; Neugebauer, J.; Hickel, T.; Roldan Cuenya, B.: Operando Phonon Studies of the Protonation Mechanism in Highly Active Hydrogen Evolution Reaction Pentlandite Catalysts. Journal of the American Chemical Society 139 (41), pp. 14360 - 14363 (2017)
12. 12.
    MPG.PuRe

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    Journal Article

    Li, Z.; Körmann, F.; Grabowski, B.; Neugebauer, J.; Raabe, D.: Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity. Acta Materialia 136, pp. 262 - 270 (2017)
13. 13.
    MPG.PuRe

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    Journal Article

    Rogal, L.; Bobrowski, P.; Körmann, F.; Divinski, S. V.; Stein, F.; Grabowski, B.: Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy. Scientific Reports 7, 2209 (2017)
14. 14.
    MPG.PuRe

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    Journal Article

    Zhang, X.; Grabowski, B.; Körmann, F.; Freysoldt, C.; Neugebauer, J.: Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures. Physical Review B 95 (16), 165126 (2017)
15. 15.
    MPG.PuRe

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    Journal Article

    Holec, D.; Zhou, L.; Riedl, H.; Koller, C. M.; Mayrhofer, P. H.; Friák, M.; Šob, M.; Körmann, F.; Neugebauer, J.; Mušić, D. et al.; Hartmann, M. A.; Fischer, F. D.: Atomistic Modeling-Based Design of Novel Materials. Advanced Engineering Materials 19 (4), 1600688 (2017)
16. 16.
    MPG.PuRe

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    Journal Article

    Körmann, F.; Ikeda, Y.; Grabowski, B.; Sluiter, M. H. F.: Phonon broadening in High Entropy Alloys. npj Computational Materials 3, 36 (2017)
17. 17.
    MPG.PuRe

    DOI

    supplementary-material
    Journal Article

    Oh, H. S.; Ma, D.; Leyson, G.; Grabowski, B.; Park, E. S.; Körmann, F.; Raabe, D.: Lattice Distortions in the FeCoNiCrMn High Entropy Alloy Studied by Theory and Experiment. Entropy 18 (9), p. 321 - 321 (2016)
18. 18.
    MPG.PuRe

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    Journal Article

    Alling, B.; Körmann, F.; Grabowski, B.; Glensk, A.; Abrikosov, I. A.; Neugebauer, J.: Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics. Physical Review B 93 (22), 224411 (2016)
19. 19.
    MPG.PuRe

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    Journal Article

    Körmann, F.; Hickel, T.; Neugebauer, J.: Influence of magnetic excitations on the phase stability of metals and steels. Current Opinion in Solid State and Materials Science 20 (2), pp. 77 - 84 (2016)
20. 20.
    MPG.PuRe

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    Journal Article

    Löffler, A.; Zendegani, A.; Gröbner, J.; Hampl, M.; Schmid-Fetzer, R.; Engelhardt, H.; Rettenmayr, M. E.; Körmann, F.; Hickel, T.; Neugebauer, J.: Quaternary Al–Cu–Mg–Si Q Phase: Sample Preparation, Heat Capacity Measurement and First-Principles Calculations. Journal of Phase Equilibria 37 (2), pp. 119 - 126 (2016)