Publications

Journal Article (143)

1. 1.
   MPG.PuRe

   DOI

   PDF
   Peter, N. J.; Frolov, T.; Duarte, M. J.; Hadian, R.; Ophus, C.; Kirchlechner, C.; Liebscher, C.; Dehm, G.: Segregation-Induced Nanofaceting Transition at an Asymmetric Tilt Grain Boundary in Copper. Physical Review Letters 121, 255502 (2018)
2. 2.
   MPG.PuRe

   DOI
   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)
3. 3.
   MPG.PuRe

   DOI
   Zhang, Z.; Koyama, M.; Wang, M.; Tsuzaki, K.; Tasan, C. C.; Noguchi, H.: Microstructural mechanisms of fatigue crack non-propagation in TRIP-maraging steels. International Journal of Fatigue 113, pp. 126 - 136 (2018)
4. 4.
   MPG.PuRe

   DOI
   Khosravani, A.; Morsdorf, L.; Tasan, C. C.; Kalidindi, S. R.: Multiresolution mechanical characterization of hierarchical materials: Spherical nanoindentation on martensitic Fe–Ni–C steels. Acta Materialia 153, pp. 257 - 269 (2018)
5. 5.
   MPG.PuRe

   DOI
   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)
6. 6.
   MPG.PuRe

   DOI
   Zhang, X.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Calculating free energies of point defects from ab initio. Computational Materials Science 148, pp. 249 - 259 (2018)
7. 7.
   MPG.PuRe

   DOI
   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)
8. 8.
   MPG.PuRe

   DOI
   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)
9. 9.
   MPG.PuRe

   DOI
   Luo, H.; Li, Z.; Mingers, A. M.; Raabe, D.: Corrosion behavior of an equiatomic CoCrFeMnNi high-entropy alloy compared with 304 stainless steel in sulfuric acid solution. Corrosion Science 134, pp. 131 - 139 (2018)
10. 10.
    MPG.PuRe

    DOI
    Wang, M.; Li, Z.; Raabe, D.: In-situ SEM observation of phase transformation and twinning mechanisms in an interstitial high-entropy alloy. Acta Materialia 147, pp. 236 - 246 (2018)
11. 11.
    MPG.PuRe

    DOI
    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), pp. 4294 - 4305 (2018)
12. 12.
    MPG.PuRe

    DOI

    PDF
    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, pp. 1 - 10 (2018)
13. 13.
    MPG.PuRe

    DOI
    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)
14. 14.
    MPG.PuRe

    DOI
    Katnagallu, S.; Gault, B.; Grabowski, B.; Neugebauer, J.; Raabe, D.; Nematollahi, G. A.: Advanced data mining in field ion microscopy. Materials Characterization, pp. 1 - 12 (2018)
15. 15.
    MPG.PuRe

    DOI
    Zhang, J.; Raabe, D.; Tasan, C. C.: Designing duplex, ultrafine-grained Fe–Mn–Al–C steels by tuning phase transformation and recrystallization kinetics. Acta Materialia 141, pp. 374 - 387 (2017)
16. 16.
    MPG.PuRe

    DOI
    Kerdsongpanya, S.; Hellman, O.; Sun, B.; Koh, Y. K.; Lu, J.; Van Nong, N.; Simak, S. I.; Alling, B.; Eklund, P.: Phonon thermal conductivity of scandium nitride for thermoelectrics from first-principles calculations and thin-film growth. Physical Review B 96 (19), 195417 (2017)
17. 17.
    MPG.PuRe

    DOI
    Leineweber, A.; Hickel, T.; Azimi-Manavi, B.; Maisel, S.: Crystal structures of Fe₄C vs. Fe₄N analysed by DFT calculations: Fcc-based interstitial superstructures explored. Acta Materialia 140, pp. 433 - 442 (2017)
18. 18.
    MPG.PuRe

    DOI
    Koyama, M.; Ogawa, T.; Yan, D.; Matsumoto, Y.; Tasan, C. C.; Takai, K.; Tsuzaki, K.: Hydrogen desorption and cracking associated with martensitic transformation in Fe–Cr–Ni-Based austenitic steels with different carbon contents. International Journal of Hydrogen Energy 42 (42), pp. 26423 - 26435 (2017)
19. 19.
    MPG.PuRe

    DOI
    Gambino, D.; Sangiovanni, D. G.; Alling, B.; Abrikosov, I. A.: Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN. Physical Review B 96 (10), 104306 (2017)
20. 20.
    MPG.PuRe

    DOI
    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)