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Zeitschriftenartikel (339)

1. 1.
   MPG.PuRe

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   Weise, B.; Dutta, B.; Teichert, N.; Hütten, A.; Hickel, T.; Waske, A.: Role of disorder when upscaling magnetocaloric Ni–Co–Mn–Al Heusler alloys from thin films to ribbons. Scientific Reports 8 (1), 9147 (2018)
2. 2.
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   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)
3. 3.
   MPG.PuRe

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   Pei, Z.; Stocks, G. M.: Origin of the sensitivity in modeling the glide behaviour of dislocations. International Journal of Plasticity 106, S. 48 - 56 (2018)
4. 4.
   MPG.PuRe

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   Ektarawong, A.; Alling, B.: Stability of SnSe_1-xS_x solid solutions revealed by first-principles cluster expansion. Journal of Physics: Condensed Matter 30 (29), 29LT01 (2018)
5. 5.
   MPG.PuRe

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   Hüter, C.; Shanthraj, P.; McEniry, E.; Spatschek, R. P.; Hickel, T.; Tehranchi, A.; Guo, X.; Roters, F.: Multiscale Modelling of Hydrogen Transport and Segregation in Polycrystalline Steels. Metals 8 (6), 430, S. 1 - 16 (2018)
6. 6.
   MPG.PuRe

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   Lymperakis, L.: Ab-initio study of boron incorporation and compositional limits at GaN and AlN (0001) surfaces. AIP Advances 8 (6), 065301 (2018)
7. 7.
   MPG.PuRe

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   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)
8. 8.
   MPG.PuRe

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   Ektarawong, A.; Simak, S. I.; Alling, B.: Structural models of increasing complexity for icosahedral boron carbide with compositions throughout the single-phase region from first principles. Physical Review B 97 (17), 174104 (2018)
9. 9.
   MPG.PuRe

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   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)
10. 10.
    MPG.PuRe

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    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)
11. 11.
    MPG.PuRe

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    Barbero, N.; Holenstein, S.; Shang, T.; Shermadini, Z. G.; Lochner, F.; Eremin, I. M.; Wang, C.; Cao, G.; Khasanov, R.; Ott, H. R. et al.; Mesot, J.; Shiroka, T.: Pressure effects on the electronic properties of the undoped superconductor ThFeAsN. Physical Review B 97 (14), 140506 (2018)
12. 12.
    MPG.PuRe

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    Gharavi, M.; Armiento, R.; Alling, B.; Eklund, P.: Theoretical study of phase stability, crystal and electronic structure of MeMgN₂ (Me = Ti, Zr, Hf) compounds. Journal of Materials Science: Materials in Electronics 53 (6), S. 4294 - 4305 (2018)
13. 13.
    MPG.PuRe

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    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)
14. 14.
    MPG.PuRe

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    Liebscher, C.; Yao, M.; Dey, P.; Lipińska-Chwalek, M.; Berkels, B.; Gault, B.; Hickel, T.; Herbig, M.; Mayer, J.; Neugebauer, J. et al.; Raabe, D.; Dehm, G.; Scheu, C.: Tetragonal fcc-Fe induced by κ-carbide precipitates: Atomic scale insights from correlative electron microscopy, atom probe tomography, and density functional theory. Physical Review Materials 2, 023804, S. 1 - 6 (2018)
15. 15.
    MPG.PuRe

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    Katnagallu, S.; Dagan, M.; Parviainen, S.; Nematollahi, G. A.; Grabowski, B.; Bagot, P. A. J.; Rolland, N.; Neugebauer, J.; Raabe, D.; Vurpillot, F. et al.; Moody, M. P.; Gault, B.: Impact of local electrostatic field rearrangement on field ionization. Journal of Physics D: Applied Physics 51 (10), 105601, S. 1 - 10 (2018)
16. 16.
    MPG.PuRe

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    Yoo, S.-H.; Todorova, M.; Neugebauer, J.: Selective Solvent-Induced Stabilization of Polar Oxide Surfaces in an Electrochemical Environment. Physical Review Letters 120 (6), 066101 (2018)
17. 17.
    MPG.PuRe

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    Mozafari, E.; Alling, B.; Belov, M. P.; Abrikosov, I. A.: Effect of the lattice dynamics on the electronic structure of paramagnetic NiO within the disordered local moment picture. Physical Review B 97 (3), 035152 (2018)
18. 18.
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    Lymperakis, L.; Schulz, T.; Freysoldt, C.; Anikeeva, M.; Chen, Z.; Zheng, X.; Shen, B.; Chèze, C.; Siekacz, M.; Wang, X. et al.; Albrecht, M. R.; Neugebauer, J.: Elastically frustrated rehybridization: Origin of chemical order and compositional limits in InGaN quantum wells. Physical Review Materials 2 (1), 011601 (2018)
19. 19.
    MPG.PuRe

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    Pei, Z.: DIST: A dislocation-simulation toolkit. Computer Physics Communications (2018)
20. 20.
    MPG.PuRe

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    Wang, J.; Freysoldt, C.; Du, Y.; Sun, L.: First-Principles study of intrinsic defects in ammonia borane. The Journal of Physical Chemistry C 121 (41), S. 22680 - 22689 (2017)