Publications
M. Rinaldi, M. Mrovec, M. Fähnle, et al. Determination of spin-wave stiffness in the Fe-Si system using first-principles calculations Physical Review B 104 064413 (2021) abstract
J. Jenke, A. N. C. Ladines, T. Hammerschmidt, et al. Tight-binding bond parameters for dimers across the periodic table from density-functional theory Physical Review Materials 5 023801 (2021) abstract
S. D. P. Tumminello, M. Palumbo, J. Koßmann, et al. DFT-CEF approach for the thermodynamic properties and volume of stable and metastable Al–Ni compounds Metals 10 1142 (2020) abstract
D. Naujoks, M. Schneider, S. Salomon, et al. Experimental and theoretical investigation on phase formation and mechanical properties in Cr-Co-Ni alloys processed using a novel thin-film quenching technique ACS Combinatorial Science 22 232-247 (2020) abstract
P. Wang, T. Hammerschmidt, U. R. Kattner, et al. Structural stability of Co–V intermetallic phases and thermodynamic description of the Co–V system Calphad 68 101729 (2020) abstract
A. Stamminger, B. Ziebarth, M. Mrovec, et al. Fast diffusion mechanism in Li4P2S6 via a concerted process of interstitial Li ions RSC Advances 10 10715-10722 (2020) abstract
D. Smirnova, S. Starikov, G. Díaz Leines, et al. Atomistic description of self-diffusion in molybdenum: a comparative theoretical study of non-Arrhenius behavior Physical Review Materials 4 013605 (2020) abstract
P. Wang, J. Koßmann, U. R. Kattner, et al. Thermodynamic assessment of the Co-Ta system Calphad 64 205-212 (2019) abstract
A. Leineweber, T. Hickel, B. Azimi-Manavi, et al. Crystal structures of Fe4C vs. Fe4N analysed by DFT calculations: Fcc-based interstitial superstructures explored Acta Materialia 140 433-442 (2017) abstract
A. A. H. Breidi, M. Andasmas, J. C. Crivello, et al. Experimental and computed phase diagrams of the Fe-Re system Journal of Physics: Condensed Matter 26 485402 (2014) abstract
J. C. Crivello, M. Palumbo, T. Abe, et al. Ab initio ternary σ -phase diagram: The Cr–Mo–Re system CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34 487-494 (2010) abstract
E. Torres, A. T. Blumenau, P. U. Biedermann, The role of gold adatoms in self-assembled monolayers of thiol on Au(111) International Journal of Quantum Chemistry 109 3466 - 3472 (2009) abstract
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