Publications of J. Neugebauer

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)

Neugebauer, J.: Ab initio thermodynamics: From catalytic surfaces to high-strength steels. FIESTAE Symposium, Berlin, Germany (2011)

Neugebauer, J.: Thermodynamic data from first principles: Achievements and challenges. Sino-German Symposium, Xi-an, China (2011)

Neugebauer, J.: Ab initio description of alloying effects on extended defects and interfaces. Alemi Workshop, Vancouver, BC, Canada (2011)

Hickel, T.; Grabowski, B.; Körmann, F.; Dick, A.; Neugebauer, J.: Computational Phase Studies: Deriving free energies and phase transitions from first principles. CECAM workshop 442: Materials Informatics: Tools for Design and Discovery, Lausanne, Switzerland (2011)

Dick, A.; Körmann, F.; Abbasi, A.; Hickel, T.; Neugebauer, J.: Towards an ab initio based understanding of deformation mechanisms in high-manganese Steels. 1st Int. Conf. on High Manganese Steels, Seoul, South Korea (2011)

Haghighat, S. M. H.; Friak, M.; Zhu, L.-F.; von Pezold, J.; Schäublin, J.; Neugebauer, J.; Raabe, D.: Study of iron EAM potentials and their effects on dislocation dynamic. E-MRS Spring Meeting, Nice, France (2011)

Neugebauer, J.: Overview of fundamentals of first principle calculation methods. Workshop, Rio de Janeiro, Brazil (2011)

Neugebauer, J.: Accuracy and limitations of ab initio approaches in predicting free energies for binaries and unstable phases. CALPHAD Workshop, Rio de Janeiro, Brazil (2011)