Publications of J. Neugebauer

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)

Neugebauer, J.: Ab initio guided design of materials for photonic applications. Colloquium at Tyndall University, Cork, Ireland (2011)

Fehr, M.; Schnegg, A.; Teutloff, C.; Bittl, R.; Astakhov, O.; Finger, F.; Pfanner, G.; Freysoldt, C.; Neugebauer, J.; Rech, B. et al.; Lips, K.: A Detailed Investigation of Native and Light-induced Defects in Hydrogenated Amorphous Silicon by Electron-spin Resonance. MRS Spring Meeting and Exhibit 2011, San Francisco, CA, USA (2011)

Nazarov, R.; Hamidi Siboni, N.; Hickel, T.; Neugebauer, J.: Thermodynamics and Kinetics of Superabundant Vacancies in fcc Metals. MRS 2011 Spring Meeting, San Francisco, CA, USA (2011)

Elstnerová, P.; Friák, M.; Neugebauer, J.: Enhancing mechanical properties of calcite by Mg substitutions - A quantum-mechanical study. EuroBioMat - European Symposium on Biomaterials and Related Areas, Jena, Germany (2011)

Neugebauer, J.; Nazarov, R.; Grabowski, B.; Körmann, F.; von Pezold, J.; Hickel, T.: Fully Ab Initio Description of Point Defect Formation and Properties at Extreme Temperatures. MRS 2011 Spring Meeting, San Francisco, CA, USA (2011)

Pfanner, G.; Freysoldt, C.; Neugebauer, J.: EPR parameters of the dangling bond defect in crystalline and amorphous silion: A DFT-study. APS march meeting 2011, Dallas, TX, USA (2011)

Todorova, M.; Valtiner, M.; Neugebauer, J.: Hydrogen adsorption on polar ZnO(0001)–Zn - Extending equilibrium surface phase diagrams to kinetically stabilised structures. March meeting of the American Physical Society (APS), Dallas, TX, USA (2011)

Aydin, U.; Boeck, S.; Hickel, T.; Neugebauer, J.: Hydrogen solution enthalpies derived from first principles: Chemical trends along the series of transition metals. DPG Frühjahrstagung 2011, Dresden, Germany (2011)