MM 39: Computational Materials Modelling V
Thursday, March 17, 2011, 16:15–19:00, IFW A
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16:15 |
MM 39.1 |
First-principles phase stability calculations of Al3(Ti1−xNbx) pseudobinary alloys — •Yuhong Liu, Peter Puschnig, Ernst Gamsjäger, and Claudia Ambrosch-draxl
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16:30 |
MM 39.2 |
Hydrogen solution enthalpies derived from first principles: Chemical trends along the series of transition metals — •Ugur Aydin, Sixten Boeck, Tilmann Hickel, and Jörg Neugebauer
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16:45 |
MM 39.3 |
Interplay between magnetism and defects in Fe, Cr and their alloys from first principles — •Chu-Chun Fu, Romain Soulairol, and Cyrille Barreteau
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17:00 |
MM 39.4 |
(contribution withdrawn) Superheating Gallium Clusters — •Nicola Gaston and Krista G. Steenbergen
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17:15 |
MM 39.5 |
Lithium oxide nanoparticles in lithium-air batteries: an ab-initio study — •Nicola Seriani
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17:30 |
MM 39.6 |
Multiscale modeling of nanowire-based Schottky-barrier field-effect transistors for sensor applications — •Daijiro Nozaki, Jens Kunstmann, Felix Zoergiebel, and Gianaurelio Cuniberti
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17:45 |
MM 39.7 |
A molecular dynamics approach to simulate Raman and IR spectra in silicon nanowires — Felix Zörgiebel, •Jens Kunstmann, Daijiro Nozaki, and Gianaurelio Cuniberti
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18:00 |
MM 39.8 |
TDDFT study of the momentum-dependent loss function of palladium — •Stephan Sagmeister, Kathrin Glantschnig, Gerald Kothleitner, Cecile Hebert, and Claudia Ambrosch-Draxl
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18:15 |
MM 39.9 |
Lead-free piezo-electrics: A combined investigation via synchrotron measurements and first-principles calculations — •Sascha B. Maisel, Henry E. Mgbemere, Rodrigo P. Fernandes, Gerold A. Schneider, and Stefan Müller
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18:30 |
MM 39.10 |
Superabundant vacancies in fcc metals: A combination of ab-initio, thermodynamic and kinetics approaches — •Roman Nazarov, Tilmann Hickel, and Jörg Neugebauer
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18:45 |
MM 39.11 |
Mechanism of Hydrogen Binding to Metal-Doped Carbon Nanostructures — •Mina Yoon and Matthias Scheffler
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