Publications of J. Neugebauer

Hickel, T.; Ismer, L.; Nazarov, R.; von Pezold, J.; Friák, M.; Neugebauer, J.: Ab initio investigation of hydrogen solubility and mobility in steels: Indentification of hydrogen related mechanisms in steels. Steel Hydrogen Conference, Gent, Belgium (2011)

Neugebauer, J.: Ab initio based modeling of structural materials with superior properties: From a predictive thermodynamic description to tailored mechanical properties. EUROMAT 2011, Montpellier, France (2011)

Nazarov, R.; Hickel, T.; Neugebauer, J.: Ab-initio based thermodynamics and kinetics of superabundant vacancies in fcc. ICMM, Paris, France (2011)

Freysoldt, C.; Pfanner, G.; Neugebauer, J.: The Dangling-Bond Defect in Amorphous Silicon: Statistical Random Versus Kinetically Driven Defect Geometries. 24th International Conference on Amorphous and Nanocrystalline Semiconductors (ICANS 24), Nara, Japan (2011)

Gutierrez-Urrutia, I.; Dick, A.; Hickel, T.; Neugebauer, J.; Raabe, D.: Understanding TWIP steel microstructures by using advanced electron microscopy and ab initio predictions. International Conference on Processing & Manufacturing of Advanced Materials THERMEC 2011, Québec City, QC, Canada (2011)

Körmann, F.; Dick, A.; Fries, S.; Palumbo, M.; Hickel, T.; Neugebauer, J.: Magnetic Systems studied by first-principles thermodynamics. ICAMS Scientific Retreat, Akademie Biggesee, Attendorn, Germany (2011)

Hickel, T.; Al-Zubi, A.; Neugebauer, J.: Chemical Trends for Phase Transitions in Magnetic Shape Memory Alloys Derived from First Principles. International Conference on Ferromagnetic Shape-Memory Alloys, ICFSMA’11, Dresden, Germany (2011)

Nazarov, R.; Hickel, T.; Neugebauer, J.: H solubility in different steel phases: Influence of alloying elements and strain. HYDRAMICROS Workshop, Otaniemi, Finland (2011)

Duff, A.; Lymperakis, L.; Neugebauer, J.: Ab-initio based comparitive study of In incorporation and surface segregation on III- and N-face {0001} InGaN surfaces. 9th International Conference of Nitride Semi-Conductors, Glasgow, UK (2011)

Duff, A.; Lymperakis, L.; Neugebauer, J.: Ab-initio based growth simulations of Ga- and N- polar InGaN surfaces: A comparitive study. CM-Workshop, Akademie Biggesee, Attendorn, Germany (2011)

Elstnerová, P.; Friák, M.; Neugebauer, J.: Enhancing mechanical properties of calcite by Mg substitutions - A Quantum-Mechanical Study. CM-Workshop, Attendorn, Germany (2011)

Körmann, F.; Dick, A.; Hickel, T.; Neugebauer, J.: Magnetic systems studied by first-principles thermodynamics. CM Workshop, Akademie Biggesee, Attendorn, Germany (2011)

Nazarov, R.; Hickel, T.; Neugebauer, J.: Thermodynamics and kinetics of hydrogen interaction with point defects. CM-Workshop, Attendorn, Germany (2011)

Todorova, M.; Neugebauer, J.: Role of vibrational contributions for the elastic properties of hexagonal ice. CM-Workshop, Attendorn, Germany (2011)

Zhu, L.-F.; Friák, M.; Dick, A.; Udyansky, A.; Neugebauer, J.: First principles study on Fe-Ti alloys. CM-Workshop, Attendorn, Germany (2011)

Fabritius, H.; Nikolov, S.; Hild, S.; Ziegler, A.; Friák, M.; Neugebauer, J.; Raabe, D.: Design principles of crustacean cuticle: From molecules to skeletal elements. Workshop „From Nanoparticle Assembly to Functional Polymer Components” at Department of Geo- and Environmental Sciences, LMU, München, Germany (2011)

Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Ab initio up to the melting point: Anharmonicity in copper. CM-Workshop, Attendorn, Germany (2011)

Neugebauer, J.: Ab initio guided design of materials with superior mechanical properties. Colloquium, Institut für Technologie, Karlsruhe, Germany (2011)

Elstnerová, P.; Friák, M.; Neugebauer, J.: Enhancing mechanical properties of calcite by Mg substitutions - A Quantum-Mechanical Study. Multi-Scale Mechanics of Biological and Bio-Inspired Hierarchical Materials and Surfaces, Glasgow, UK (2011)

Hickel, T.; Grabowski, B.; Nazarov, R.; Sandschneider, N.; Neugebauer, J.: Ab initio determination of point defects and derived diffusion properties in metals. 3rd Sino-German Symposium, Xi’an, Shaanxi, China (2011)