Publications

Publications

Journal Article (33)

  1. 1.
    Journal Article
    Zhang, S.; Cui, Y.; Griffiths, J. T.; Fu, W. Y.; Freysoldt, C.; Neugebauer, J.; Humphreys, C. J.; Oliver, R. A.: Difference in linear polarization of biaxially strained InxGa1-xN alloys on nonpolar a-plane and m-plane GaN. Physical Review B 92 (24), 245202 (2015)
  2. 2.
    Journal Article
    Tholander, C.; Tasnádi, F.; Abrikosov, I. A.; Hultman, L.; Birch, J.; Alling, B.: Large piezoelectric response of quarternary wurtzite nitride alloys and its physical origin from first principles. Physical Review B 92 (17), 174119 (2015)
  3. 3.
    Journal Article
    Race, C. P.; Hadian, R.; von Pezold, J.; Grabowski, B.; Neugebauer, J.: Mechanisms and kinetics of the migration of grain boundaries containing extended defects. Physical Review B 92 (17), 174115 (2015)
  4. 4.
    Journal Article
    Ma, D.; Grabowski, B.; Körmann, F.; Neugebauer, J.; Raabe, D.: Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one. Acta Materialia 100, pp. 90 - 97 (2015)
  5. 5.
    Journal Article
    Greczynski, G.; Patscheider, J.; Lu, J.; Alling, B.; Ektarawong, A.; Jensen, J. M.; Petrov, I. G.; Greene, J. E.; Hultman, L.: Control of Ti1−xSixN nanostructure via tunable metal-ion momentum transfer during HIPIMS/DCMS co-deposition. Surface and Coatings Technology 280, pp. 174 - 184 (2015)
  6. 6.
    Journal Article
    Zhang, X.; Hickel, T.; Rogal, J.; Fähler, S.; Drautz, R.; Neugebauer, J.: Structural transformations among austenite, ferrite and cementite in Fe–C alloys: A unified theory based on ab initio simulations. Acta Materialia 99, pp. 281 - 289 (2015)
  7. 7.
    Journal Article
    Ko, W.-S.; Grabowski, B.; Neugebauer, J.: Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition. Physical Review B 92 (13), 134107 (2015)
  8. 8.
    Journal Article
    Körmann, F.; Ma, D.; Belyea, D. D.; Lucas, M. S.; Miller, C. W.; Grabowski, B.; Sluiter, M. H. F.: “Treasure maps” for magnetic high-entropy-alloys from theory and experiment. Applied Physics Letters 107 (14), 142404 (2015)
  9. 9.
    Journal Article
    Bhogireddy, V. S. P. K.; Hüter, C.; Neugebauer, J.; Shchyglo, O.; Steinbach, I.; Spatschek, R. P.: From wetting to melting along grain boundaries using phase field and sharp interface methods. Computational Materials Science 108 (B), 6403, pp. 293 - 300 (2015)
  10. 10.
    Journal Article
    Pei, Z.; Friák, M.; Sandlöbes, S.; Nazarov, R.; Svendsen, B.; Raabe, D.; Neugebauer, J.: Rapid theory-guided prototyping of ductile Mg alloys: from binary to multi-component materials. New Journal of Physics 17 (9), 093009 (2015)
  11. 11.
    Journal Article
    Friák, M.; Tytko, D.; Holec, D.; Choi, P.-P.; Eisenlohr, P.; Raabe, D.; Neugebauer, J.: Synergy of atom-probe structural data and quantum-mechanical calculations in a theory-guided design of extreme-stiffness superlattices containing metastable phases. New Journal of Physics 17 (9), 093004 (2015)
  12. 12.
    Journal Article
    Huang, L.; Grabowski, B.; McEniry, E.; Trinkle, D. R.; Neugebauer, J.: Importance of coordination number and bond length in titanium revealed by electronic structure investigations. Physica Status Solidi B 252 (9), pp. 1907 - 1924 (2015)
  13. 13.
    Journal Article
    Cui, Y.; Lee, S.; Freysoldt, C.; Neugebauer, J.: Role of biaxial strain and microscopic ordering for structural and electronic properties of InxGa1-xN. Physical Review B 92 (8), 085204, pp. 5204 - 5210 (2015)
  14. 14.
    Journal Article
    Ma, D.; Friák, M.; von Pezold, J.; Neugebauer, J.; Raabe, D.: Ab initio study of compositional trends in solid solution strengthening in metals with low Peierls stresses. Acta Materialia 98, 12303, pp. 367 - 376 (2015)
  15. 15.
    Journal Article
    Pei, Z.; Ma, D.; Friák, M.; Svendsen, B.; Raabe, D.; Neugebauer, J.: From generalized stacking fault energies to dislocation properties: Five-energy-point approach and solid solution effects in magnesium. Physical Review B 92 (6), 064107 (2015)
  16. 16.
    Journal Article
    Hamidi Siboni, N.; Raabe, D.; Varnik, F.: Aging in amorphous solids: A study of the first-passage time and persistence time distributions. EPL 111 (4), 48004 (2015)
  17. 17.
    Journal Article
    Ektarawong, A.; Simak, S. I.; Hultman, L.; Birch, J.; Alling, B.: Configurational order-disorder induced metal-nonmetal transition in B13C2 studied with first-principles superatom-special quasirandom structure method. Physical Review B 92 (1), 014202 (2015)
  18. 18.
    Journal Article
    Duff, A. I.; Davey, T.; Korbmacher, D.; Glensk, A.; Grabowski, B.; Neugebauer, J.; Finnis, M. W.: Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC. Physical Review B 91 (21), 214311 (2015)
  19. 19.
    Journal Article
    Lai, M.; Tasan, C. C.; Zhang, J.; Grabowski, B.; Huang, L.; Raabe, D.: Origin of shear induced β to ω transition in Ti–Nb-based alloys. Acta Materialia 92, pp. 55 - 63 (2015)
  20. 20.
    Journal Article
    Bévillon, É.; Colombier, J. P.; Dutta, B.; Stoian, R. I.: Ab Initio Nonequilibrium Thermodynamic and Transport Properties of Ultrafast Laser Irradiated 316L Stainless Steel. The Journal of Physical Chemistry C 119 (21), pp. 11438 - 11446 (2015)
 
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