Publications

Publications

Journal Article (32)

  1. 21.
    Journal Article
    Kioseoglou, J.; Kalesaki, E.; Lymperakis, L.; Karakostas, T. H.; Komninou, P.: Atomic scale morphology, growth behaviour and electronic properties of semipolar {101̄3} GaN surfaces. Journal of Physics: Condensed Matter 25 (4), 045008 (2013)
  2. 22.
    Journal Article
    Adland, A.; Karma, A. S.; Spatschek, R. P.; Buta, D.; Asta, M. D.: Phase-field-crystal study of grain boundary premelting and shearing in bcc iron. Physical Review B 87 (2), 024110 (2013)
  3. 23.
    Journal Article
    Spatschek, R. P.; Adland, A.; Karma, A. S.: Structural short-range forces between solid-melt interfaces. Physical Review B 87 (2), 024109 (2013)
  4. 24.
    Journal Article
    Markurt, T.; Lymperakis, L.; Neugebauer, J.; Drechsel, P.; Stauß, P.; Schulz, T.; Remmele, T.; Grillo, V.; Rotunno, E.; Albrecht, M. R.: Blocking Growth by an Electrically Active Subsurface Layer: The Effect of Si as an Antisurfactant in the Growth of GaN. Physical Review Letters 110 (3), 036103 (2013)
  5. 25.
    Journal Article
    Petrov, M.; Lymperakis, L.; Friák, M.; Neugebauer, J.: Ab initio based conformational study of the crystalline alpha-chitin. Biopolymers 99, pp. 22 - 34 (2013)
  6. 26.
    Journal Article
    Behler, A.; Teichert, N.; Dutta, B.; Waske, A.; Hickel, T.; Auge, A.; Hütten, A.; Eckert, J.: Thickness dependent exchange bias in martensitic epitaxial Ni–Mn–Sn thin films. AIP Advances 3 (12), 122112 (2013)
  7. 27.
    Journal Article
    Ma, D.; Friák, M.; von Pezold, J.; Raabe, D.; Neugebauer, J.: Ab initio identified design principles of solid-solution strengthening in Al. Science and Technology of Advanced Materials 14 (2), 025001 (2013)
  8. 28.
    Journal Article
    Marquardt, O.; Hickel, T.; Neugebauer, J.: Polarization effects due to thickness fluctuations in nonpolar InGaN/GaN quantum wells. Applied Physics Letters 103 (7), pp. 073115-1 - 073115-4 (2013)
  9. 29.
    Journal Article
    Monas, A.; Spatschek, R. P.; Hüter, C.; Tabatabaei, F. K.; Brener, E. A.; Apel, M.: Phase field modeling of phase transitions stimulated by Joule heating. Journal of Crystal Growth 375, pp. 39 - 48 (2013)
  10. 30.
    Journal Article
    Neugebauer, J.; Hickel, T.: Density functional theory in materials science. Wiley Interdisciplinary Reviews-Computational Molecular Science 3 (5), pp. 438 - 448 (2013)
  11. 31.
    Journal Article
    Spatschek, R. P.; Eidel, B.: Driving forces for interface kinetics and phase field models. International Journal of Solids and Structures 50 (14-15), pp. 2424 - 2436 (2013)
  12. 32.
    Journal Article
    Steinmetz, D.; Jäpel, T.; Wietbrock, B.; Eisenlohr, P.; Gutiérrez-Urrutia, I.; Saeed-Akbari, A.; Hickel, T.; Roters, F.; Raabe, D.: Revealing the strain-hardening behavior of twinning-induced plasticity steels: Theory, simulations, experiments. Acta Materialia 61 (2), pp. 494 - 510 (2013)

Book Chapter (2)

  1. 33.
    Book Chapter
    Friák, M.; Fabritius, H.-O.; Nikolov, S.; Petrov, M.; Lymperakis, L.; Sachs, C.; Elstnerová, P.; Neugebauer, J.; Raabe, D.: Multi‐scale Modelling of a Biological Material: The Arthropod Exoskeleton. In: Materials Design Inspired by Nature: Function Through Inner Architecture (CHAPTER 9), pp. 197 - 218 (Eds. Fratzl, P.; Dunlop, J.W.C.; Weinkamer, R.) (2013)
  2. 34.
    Book Chapter
    Friák, M.; Raabe, D.; Neugebauer, J.: Ab Initio Guided Design of Materials. In: Structural Materials and Processes in Transportation, pp. 481 - 495 (Eds. Lehmhus, D.; Busse, M.; Herrmann, A. S.; Kayvantash, K.). Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany (2013)

Conference Paper (2)

  1. 35.
    Conference Paper
    Bleskov, I.; Theuwissen, K.; Connetable, D.; Lacaze, J.; Gonzalez, H. B.: Effect of Antimony on Primary Graphite Growth in Cast Iron-From Ab-Initio Calculations to Experimental Observations. In: TMS2013 Supplemental Proceedings. 2013 TMS Annual Meeting & Exhibition (Frontiers in Solidification Science Symposium), Henry B. Gonzalez Convention Center, San Antonio, TX, USA, March 03, 2013 - March 07, 2013. (2013)
  2. 36.
    Conference Paper
    Bleskov, I.; Theivwissen, K.; Connétable, D.; Lacaze, J. C.: Effect of antimony on primary graphite growth in cast iron - From Ab-initio calculations to experimental observations. In: TMS Annual Meeting, pp. 515 - 521. 142nd Annual Meeting and Exhibition: Linking Science and Technology for Global Solutions, TMS 2013, San Antonio, TX, USA, March 03, 2013 - March 07, 2013. (2013)

Talk (77)

  1. 37.
    Talk
    Neugebauer, J.: Computational coarse-graining in configuration space as basis for a predictive ab initio thermodynamics. EPSRC Symposium, Warwick, London, UK (2013)
  2. 38.
    Talk
    Körmann, F.; Grabowski, B.; Palumbo, M.; Fries, S. G.; Hickel, T.; Neugebauer, J.: Strong and weak magnetic coupling in chromium. ICAMS Advanced Discussions - Current Developments, Ruhr-Universität-Bochum, Bochum, Germany (2013)
  3. 39.
    Talk
    Grabowski, B.; Glensk, A.; Korbmacher, D.; Huang, L.; Körmann, F.; Hickel, T.; Neugebauer, J.: First principles at finite temperatures: New approaches and massively parallel computations. IMR Seminar at Institute for Materials Research, Tohoku University, Sendai, Japan (2013)
  4. 40.
    Talk
    Grabowski, B.; Glensk, A.; Korbmacher, D.; Huang, L.; Körmann, F.; Hickel, T.; Neugebauer, J.: First principles at finite temperatures: New approaches and massively parallel computations. CMSI International Symposium 2013: Extending the power of computational materials sciences with K-computer, Ito International Research Center, University of Tokyo, Japan (2013)
 
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