Berlin 2008 –
scientific programme
SYMS 3: Modern developments in multiphysics materials simulations III
Friday, February 29, 2008, 10:15–13:00, A 053
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10:15 |
SYMS 3.1 |
A Neural Network Representation of High-Dimensional Potential-Energy Surfaces for Solids — •Jörg Behler, Davide Donadio, Roman Martonak, and Michele Parrinello
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10:30 |
SYMS 3.2 |
Cluster-Expansion formalism for arbitrary lattices — •Daniel Lerch, Ole Wieckhorst, Gus Hart, and Stefan Müller
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10:45 |
SYMS 3.3 |
Conformational hierarchies of weakly bonded systems: Accuracy of dispersion corrected DFT — •Alexandre Tkatchenko, Volker Blum, and Matthias Scheffler
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11:00 |
SYMS 3.4 |
Magnetic Bond-order Potential: Application to Defect Behavior — •Matous Mrovec, Duc Nguyen-Manh, Christian Elsaesser, Peter Gumbsch, and David Pettifor
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11:15 |
SYMS 3.5 |
Valence-dependent Bond-Order Potentials for Modeling Ni-based Superalloys — •Thomas Hammerschmidt, Ralf Drautz, and David Pettifor
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11:30 |
SYMS 3.6 |
Numerical Implementation of a 3D-Continuum Theory of Dislocations — •Stefan Sandfeld, Thomas Hochrainer, Peter Gumbsch, and Michael Zaiser
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11:45 |
SYMS 3.7 |
An ab-initio study of the hydrogen-bond network in crystalline α-chitin — •Michal Petrov, Martin Friák, Liverios Lymperakis, Dierk Raabe, and Jörg Neugebauer
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12:00 |
SYMS 3.8 |
Boron-chain alloys to carry hydrogen? — •Aleksey Kolmogorov, Ralf Drautz, and David Pettifor
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12:15 |
SYMS 3.9 |
Engineering materials-design parameters of the Mg-Li alloys from ab initio calculations — •William Art Counts, Martin Friák, Dierk Raabe, and Jörg Neugebauer
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12:30 |
SYMS 3.10 |
A Lattice-Boltzmann Model to simulate the growth of three dimensional microstructures under the influence of fluid flow — •Marcus Jainta, Michael Selzer, and Britta Nestler
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12:45 |
SYMS 3.11 |
Ab initio analysis of the carbon solubility limits in various iron phases — •Olga Kim, Martin Friák, and Jörg Neugebauer
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