Publications of J. Neugebauer

Neugebauer, J.: Materials design based on ab initio thermodynamics: Development of accurate and efficient multiscale strategies. DPG-Tagung, Dresden, Germany (2011)

Hickel, T.; Al-Zubi, A.; Neugebauer, J.: Chemical Trends for Phase Transitions in Magnetic Shape Memory Alloys Derived from First Principles. TMS2011, San Diego, CA, USA (2011)

Hickel, T.; Nazarov, R.; Sandschneider, N.; Neugebauer, J.: Ab Initio Determination of Point Defect Kinetics in Fe-Based Alloys. TMS 2011 Meeting, San Diego, CA, USA (2011)

von Pezold, J.; Udyansky, A.; Aydin, U.; Hickel, T.; Neugebauer, J.: Strain-Induced Metal-Hydrogen Interactions across the First Transition Series – An Ab Initio Study of Hydrogen Embrittlement. TMS 2011 Meeting, San Diego, CA, USA (2011)

Nazarov, R.; Hickel, T.; Neugebauer, J.: First results of modeling and literature overview. HYDRAMICROS Workshop, Linz, Austria (2011)

Neugebauer, J.: Ab initio based modeling of metallic alloys: From a predictive thermodynamic description to tailored mechanical properties. Colloquium at University of California-Santa Barbara, Santa Barbara, CA, USA (2011)

Race, C. P.; von Pezold, J.; Neugebauer, J.: Grain Boundary Kinetics in Molecular Dynamics: The Effect of the Driving Force on Mobility and Migration Mechanisms. TMS 2011, San Diego, CA, USA (2011)

Sandlöbes, S.; Friák, M.; Dick, A.; Zaefferer, S.; Pei, Z.; Neugebauer, J.; Raabe, D.: Combining ab initio calculations and high-resolution experiments to understand advanced Mg alloys. German-Korean workshop on the “Production and industrial applications of semi-finished Mg products”, Irsee, Germany (2011)

Todorova, M.; Neugebauer, J.: On the accuracy of ion hydration energies - An ab initio study. 1st Austrian-German workshop on Computational Materials Design, Kramsach, Austria (2011)

Elstnerová, P.; Friák, M.; Hickel, T.; Fabritius, H.-O.; Raabe, D.; Neugebauer, J.: Enhancing mechanical properties of calcite by Mg substitutions: A quantum-mechanical study. DPG Frühjahrstagung, Dresden, Germany (2011)

Friák, M.; Elstnerová, P.; Lymperakis, L.; Petrov, M.; Hickel, T.; Fabritius, H.-O.; Ziegler, A. S.; Nikolov, S.; Hild, S.; Raabe, D. et al.; Neugebauer, J.: Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite. TMS 2011, San Diego, CA, USA (2011)

Friák, M.; Petrov, M.; Nikolov, S.; Sachs, C.; Fabritius, H.-O.; Elstnerová, P.; Ma, D.; Lymperakis, L.; Raabe, D.; Hild, S. et al.; Ziegler, A. S.; Neugebauer, J.: Arthropod cuticle: A biological multi-functional composite used as template for nano-to-macro-scale hierarchical modelling. Euro BioMat, Jena, Germany (2011)

Friák, M.; Petrov, M.; Nikolov, S.; Sachs, C.; Fabritius, H.-O.; Elstnerová, P.; Ma, D.; Lymperakis, L.; Raabe, D.; Hild, S. et al.; Ziegler, A. S.; Neugebauer, J.: Arthropod cuticle: A biological multi-functional composite used as template for nano-to-macro-scale hierarchical modelling. THERMEC 2011, Quebec, Canada (2011)

Elstnerová, P.; Friák, M.; Fabritius, H. O.; Hickel, T.; Lymperakis, L.; Petrov, M.; Nikolov, S.; Hild, S.; Ziegler, A.; Neugebauer, J.: Enhancing mechanical properties of calcite by Mg substitutions: A quantum-mechanical study. Multiscale design modeling 2010, Brno, Czech Republic (2010)

Neugebauer, J.: Ab initio based multiscale modeling of advanced electronic, structural and biological materials. Colloquium at Montan-Universiät Leoben, Leoben, Austria (2010)

Neugebauer, J.: Ab-initio Determination of Magnetic Free Energies at Finite Temperatures For Realistic Materials. ICAUMS Conference, Jeju Island, South Korea (2010)

Fabritius, H.; Nikolov, S.; Hild, S.; Ziegler, A.; Friák, M.; Neugebauer, J.; Raabe, D.: Design Principles of Load-bearing Cuticle from different Crustacean Species evaluated experimentally and by Ab initio-based Multiscale Simulations. MRS Fall Meeting 2010, Boston, MA, USA (2010)

Hickel, T.; Körmann, F.; Dick, A.; Neugebauer, J.: Thermodynamic data of Fe-based alloys derived from first principles. MRS Spring Meeting 2010, Boston, MA, USA (2010)

Neugebauer, J.: Ab-initio Based Modeling of Novel High-strength Steels: From a predictive Thermodynamic Description to Tailored Mechanical Properties. MRS Fall Meeting, Boston, MA, USA (2010)

Neugebauer, J.: Ab-initio Determination of Free Energies at Finite Temperatures for High-Throughput Modeling. International Workshop Materials Discovery by Scale-Bridging High-Throughput Experimentation and Modeling, Ruhr-Universität Bochum, Germany (2010)