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Zeitschriftenartikel (238)

  1. 1.
    Zeitschriftenartikel
    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)
  2. 2.
    Zeitschriftenartikel
    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)
  3. 3.
    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)
  4. 4.
    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)
  5. 5.
    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)
  6. 6.
    Zeitschriftenartikel
    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)
  7. 7.
    Zeitschriftenartikel
    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)
  8. 8.
    Zeitschriftenartikel
    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)
  9. 9.
    Zeitschriftenartikel
    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)
  10. 10.
    Zeitschriftenartikel
    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)
  11. 11.
    Zeitschriftenartikel
    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, S. 1 - 5 (2018)
  12. 12.
    Zeitschriftenartikel
    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)
  13. 13.
    Zeitschriftenartikel
    Surendralal, S.; Todorova, M.; Finnis, M. W.; Neugebauer, J.: First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion. Physical Review Letters 120 (24), 246801 (2018)
  14. 14.
    Zeitschriftenartikel
    Zhang, X.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Calculating free energies of point defects from ab initio. Computational Materials Science 148, S. 249 - 259 (2018)
  15. 15.
    Zeitschriftenartikel
    Freysoldt, C.; Neugebauer, J.: First-principles calculations for charged defects at surfaces, interfaces, and two-dimensional materials in the presence of electric fields. Physical Review B 97 (20), 205425 (2018)
  16. 16.
    Zeitschriftenartikel
    Hickel, T.; Neugebauer, J.; McEniry, E.: Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures. Acta Materialia 150, S. 53 - 58 (2018)
  17. 17.
    Zeitschriftenartikel
    Hadian, R.; Grabowski, B.; Finnis, M. W.; Neugebauer, J.: Migration mechanisms of a faceted grain boundary. Physical Review Materials 2 (4), 043601 (2018)
  18. 18.
    Zeitschriftenartikel
    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)
  19. 19.
    Zeitschriftenartikel
    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)
  20. 20.
    Zeitschriftenartikel
    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)
 
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