Veröffentlichungen

Veröffentlichungen

Zeitschriftenartikel (50)

  1. 21.
    Zeitschriftenartikel
    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)
  2. 22.
    Zeitschriftenartikel
    Hüter, C.; Friák, M.; Weikamp, M.; Neugebauer, J.; Goldenfeld, N. D.; Svendsen, B.; Spatschek, R. P.: Nonlinear elastic effects in phase field crystal and amplitude equations: Comparison to ab initio simulations of bcc metals and graphene. Physical Review B 93 (21), 214105 (2016)
  3. 23.
    Zeitschriftenartikel
    Huber, L.; Grabowski, B.; Militzer, M.; Neugebauer, J.; Rottler, J.: A QM/MM approach for low-symmetry defects in metals. Computational Materials Science 118, S. 259 - 268 (2016)
  4. 24.
    Zeitschriftenartikel
    Kaplan, B.; Korbmacher, D.; Blomqvist, A.; Grabowski, B.: Finite temperature ab initio calculated thermodynamic properties of orthorhombic Cr3C2. Calphad 53, S. 72 - 77 (2016)
  5. 25.
    Zeitschriftenartikel
    Nematollahi, G. A.; Grabowski, B.; Raabe, D.; Neugebauer, J.: Multiscale description of carbon-supersaturated ferrite in severely drawn pearlitic wires. Acta Materialia 111, S. 321 - 334 (2016)
  6. 26.
    Zeitschriftenartikel
    Di Stefano, D.; Nazarov, R.; Hickel, T.; Neugebauer, J.; Mrovec, M.; Elsässer, C.: First-principles investigation of hydrogen interaction with TiC precipitates in alpha-Fe. Physical Review B 93 (18), 184108 (2016)
  7. 27.
    Zeitschriftenartikel
    Freysoldt, C.; Lange, B.; Neugebauer, J.; Yan, Q.; Lyons, J. L.; Janotti, A.; Van de Walle, C. G.: Electron and chemical reservoir corrections for point-defect formation energies. Physical Review B 93 (16), 165206 (2016)
  8. 28.
    Zeitschriftenartikel
    Ektarawong, A.; Simak, S. I.; Hultman, L.; Birch, J.; Tasnádi, F.; Wang, F.; Alling, B.: Effects of configurational disorder on the elastic properties of icosahedral boron-rich alloys based on B6O, B13C2, and B4C, and their mixing thermodynamics. The Journal of Chemical Physics 144 (13), 134503 (2016)
  9. 29.
    Zeitschriftenartikel
    Brener, E. A.; Weikamp, M.; Spatschek, R. P.; Bar-Sinai, Y.; Bouchbinder, E.: Dynamic instabilities of frictional sliding at a bimaterial interface. Journal of the Mechanics and Physics of Solids 89, S. 149 - 173 (2016)
  10. 30.
    Zeitschriftenartikel
    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), S. 77 - 84 (2016)
  11. 31.
    Zeitschriftenartikel
    Leyson, G.; Grabowski, B.; Neugebauer, J.: Multiscale modeling of hydrogen enhanced homogeneous dislocation nucleation. Acta Materialia 107, S. 144 - 151 (2016)
  12. 32.
    Zeitschriftenartikel
    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), S. 119 - 126 (2016)
  13. 33.
    Zeitschriftenartikel
    Raabe, D.; Roters, F.; Neugebauer, J.; Gutiérrez-Urrutia, I.; Hickel, T.; Bleck, W.; Schneider, J. M.; Wittig, J. E.; Mayer, J.: Ab initio-guided design of twinning-induced plasticity steels. MRS Bulletin 41 (4), S. 320 - 325 (2016)
  14. 34.
    Zeitschriftenartikel
    Sangiovanni, D. G.; Hellman, O.; Alling, B.; Abrikosov, I. A.: Efficient and accurate determination of lattice-vacancy diffusion coefficients via non equilibrium ab initio molecular dynamics. Physical Review B 93 (9), 094305 (2016)
  15. 35.
    Zeitschriftenartikel
    Sarakinos, K.; Greczynski, G.; Elofsson, V.; Magnfält, D.; Högberg, H.; Alling, B.: Theoretical and experimental study of metastable solid solutions and phase stability within the immiscible Ag–Mo binary system. Journal of Applied Physics 119 (9), 095303 (2016)
  16. 36.
    Zeitschriftenartikel
    Yao, M.; Dey, P.; Seol, J. B.; Choi, P.-P.; Herbig, M.; Marceau, R. K. W.; Hickel, T.; Neugebauer, J.; Raabe, D.: Combined atom probe tomography and density functional theory investigation of the Al off-stoichiometry of κ-carbides in an austenitic Fe–Mn–Al–C low density steel. Acta Materialia 106, S. 229 - 238 (2016)
  17. 37.
    Zeitschriftenartikel
    Thore, A.; Dahlqvist, M.; Alling, B.; Rosén, J. A.: Magnetic exchange interactions and critical temperature of the nanolaminate Mn2GaC from first-principles supercell methods. Physical Review B 93 (5), 054432 (2016)
  18. 38.
    Zeitschriftenartikel
    Tholander, C.; Birch, J.; Tasnádi, F.; Hultman, L.; Palisaitis, J.; Persson, P. O. Å.; Jensen, J. A. D.; Sandström, P. A.; Alling, B.; Žukauskaitė, A.: Ab initio calculations and experimental study of piezoelectric YxIn1-xN thin films deposited using reactive magnetron sputter epitaxy. Acta Materialia 105, S. 199 - 206 (2016)
  19. 39.
    Zeitschriftenartikel
    Vatti, A. K.; Todorova, M.; Neugebauer, J.: Ab Initio Determined Phase Diagram of Clean and Solvated Muscovite Mica Surfaces. Langmuir 32 (4), S. 1027 - 1033 (2016)
  20. 40.
    Zeitschriftenartikel
    Körmann, F.; Ma, P.-W.; Dudarev, S. L.; Neugebauer, J.: Impact of magnetic fluctuations on lattice excitations in fcc nickel. Journal of Physics: Condensed Matter 28 (7), 076002 (2016)
 
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