Selected Publications and Talks

Computational Materials Design (CM)

Publications

1.
Tilmann Hickel, Blazej Grabowski, Fritz Körmann, and Jörg Neugebauer, "Advancing density functional theory to finite temperatures: Methods and applications in steel design," Journal of Physics: Condensed Matter 24, 053202 (2012).
2.
U. Aydin, L. Ismer, T. Hickel, and J. Neugebauer, "Solution enthalpy of hydrogen in fourth row elements: Systematic trends derived from first principles," Physical Review B 85 (15), 155144-1-155144-10 (2012).

Talks

3.
J. Neugebauer, "Fully ab initio determination of free energies: Where do we stand?", (2012).
4.
J. Neugebauer, "Vacancy concentrations from 0K to the melting temperature in unary fcc metals: Discovery of large non-Arrhenius effects", (2012).

Interface Chemistry and Surface Engineering (GO)

Publications

5.
Josef Christian Meier, Diana Carolina Galeano Nuñez, Ioannis Katsounaros, Angel Angelov Topalov, Aleksander Kostka, Ferdi Schüth, and Karl Johann Jakob Mayrhofer, "Degradation Mechanisms of Pt/C Fuel Cell Catalysts under Simulated Start−Stop Conditions," ACS Catalysis 2 (5), 832-843 (2012).

Talks

6.
M. Stratmann, "Electrochemistry: Rebirth of a science", (2012).
7.
M. Stratmann, "Electrocatalysis: How to answer major questions in fundamental research", (2012).

Microstructure Physics and Alloy Design (MA)

Publications

8.
S. Sandlöbes, M. Friák, S. Zaefferer, A. Dick, S. Yi, D. Letzig, Z. Pei, L.-F Zhu, J. Neugebauer, and D. Raabe, "The relation between ductility and stacking fault energies in Mg and Mg–Y alloys," Acta Materialia 60 (6-7), 3011-3021 (2012).
9.
H. Springer, M. Belde, and D. Raabe, ""Rapid Alloy Prototyping" Compositional and Thermo-mechanical High Throughput Bulk Combinatorial Design of Structural Metallic Alloys", (2013).

Talks

10.
D. Raabe, D. Ponge, P. Choi, J. Millán, S. Sandlöbes, L. Yuan, C. C. Tasan, E. Plancher, S. Zaefferer, T. Hickel, M. Friak, A. Dick, Gerhard Inden, and J. Neugebauer, "Designing nanostructured metallic bulk alloys via first principles simulations and atomic scale characterization: The basis of modern manufacturing", (2012).
11.
D. Ponge, J. Millán, L. Yuan, S. Sandlöbes, A. Kostka, P. Choi, T. Hickel, J. Wittig, Gerhard Inden, H. Assadi, R. Kirchheim, J. Neugebauer, and D. Raabe, "Nanostructuring of 1 Mio tons: Designing ultrastrong and ductile steels", (2012).

 

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