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Berlin 2008 – scientific programme

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SYMS: Symposium Modern developments in multiphysics materials simulations

SYMS 3: Modern developments in multiphysics materials simulations III

Friday, February 29, 2008, 10:15–13:00, A 053

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
10:30 SYMS 3.2 Cluster-Expansion formalism for arbitrary lattices — •Daniel Lerch, Ole Wieckhorst, Gus Hart, and Stefan Müller
10:45 SYMS 3.3 Conformational hierarchies of weakly bonded systems: Accuracy of dispersion corrected DFT — •Alexandre Tkatchenko, Volker Blum, and Matthias Scheffler
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
11:15 SYMS 3.5 Valence-dependent Bond-Order Potentials for Modeling Ni-based Superalloys — •Thomas Hammerschmidt, Ralf Drautz, and David Pettifor
11:30 SYMS 3.6 Numerical Implementation of a 3D-Continuum Theory of Dislocations — •Stefan Sandfeld, Thomas Hochrainer, Peter Gumbsch, and Michael Zaiser
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
12:00 SYMS 3.8 Boron-chain alloys to carry hydrogen? — •Aleksey Kolmogorov, Ralf Drautz, and David Pettifor
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
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
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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