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2011
- R. Drautz, D. Pettifor. Valence-dependent analytic bond-order potential for magnetic transition metals. Physical Review B, 84, 214114, (2011)
- R. Margine, A. Kolmogorov, M. Reese et al. Development of orthogonal tight-binding models for Ti-C and Ti-N systems. Physical Review B, 84, 155120, (2011)
- Y. Du, L. Ismer, J. Rogal et al. First-principles study on the interaction of H interstitials with grain boundaries in α- and γ-Fe. Physical Review B, 84, 144121, (2011)
- Y. Du, T. J. Lenosky, R. G. Hennig et al. Energy landscape of silicon tetra-interstitials using an optimized classical potential. Physica Status Solidi B, 248, 2050–2055, (2011)
- N. A. W. Holzwarth, N. D. Lepley, Y. Du. Computer modeling of lithium phosphate and thiophosphate electrolyte materials. Journal of Power Sources, 196, 6870-6876, (2011)
- L. Bjerg, G. Madsen, B. Iversen. Enhanced thermoelectric properties in zinc antimonides. Chemistry of Materials, 23, 3907-3914, (2011)
- L. Ferrighi, G. Madsen, B. Hammer. Self-consistent meta-generalized gradient approximation study of adsorption of aromatic molecules on noble metal surfaces. Journal of Chemical Physics, 135, 084704, (2011)
- E. McEniry, G. Madsen, J. Drain et al. Tight-binding simulation of transition-metal alloys. Journal of Physics: Condensed Matter, 23, 276004, (2011)
- D. Psiachos, T. Hammerschmidt, R. Drautz. Ab initio study of the modification of elastic properties of alpha-iron by hydrostatic strain and by hydrogen interstitials. Acta Materialia, 59, 4255-4263, (2011)
- T. Hammerschmidt, G. Madsen, J. Rogal et al. From electrons to materials. Physica Status Solidi B - Basic Solid State Physics, 248, 2213, (2011)
- B. Seiser, T. Hammerschmidt, A. Kolmogorov et al. Theory of structural trends within 4d and 5d transition metal topologically close-packed phases. Physical Review B, 83, 224116, (2011)
- K. A. Fichthorn, Y. Tiwary, T. Hammerschmidt et al. Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties. Physical Review B, 83, 195328, (2011)
- G. Madsen, E. McEniry, R. Drautz. Optimized orthogonal tight-binding basis: Application to iron. Physical Review B, 83, 184119, (2011)
- A. Bialon, T. Hammerschmidt, R. Drautz et al. Possible routes for synthesis of new boron-rich Fe-B and Fe1-xCrxB4 compounds. Applied Physics Letters, 98, 081901-(1-3), (2011)
- T. Böhme, T. Hammerschmidt, R. Drautz et al. Closing the gap between nano- and macroscale: Atomic interactions vs. macroscopic materials behavior. Thermodynamics - Kinetics of Dynamic Systems, 129-164, (2011)
- E. Hristova, R. Janisch, R. Drautz et al. Solubility of carbon in α-iron under volumetric strain and close to the Σ5(310)[001] grain boundary: Comparison of DFT and empirical potential methods. Computational Materials Science, 50, 1088-1096, (2011)
- B. Seiser, R. Drautz, D. Pettifor. TCP phase predictions in Ni-based superalloys: Structure maps revisited. Acta Materialia, 59, 749-763, (2011)