MM 33: Symposium Materials Modelling II
Thursday, March 30, 2006, 14:45–16:30, IFW A
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14:45 |
MM 33.1 |
Fachvortrag:
The first coarse-graining step in alloy theory from the electronic to the atomic level: Transferable potentials and cluster-expansion method — •Manfred Fähnle, Ralf Drautz, Alessandro Diaz-Ortiz, Frank Lechermann, Reinhard Singer, and Helmut Dosch
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15:15 |
MM 33.2 |
Efficient tools for the surface cluster expansion of binary alloy surfaces — •Ole Wieckhorst and Stefan Müller
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15:30 |
MM 33.3 |
Ab initio calculation of thermodynamic properties of metals: xc-related error bars and chemical trends — •Blazej Grabowski, Tilmann Hickel, Sixten Boeck, and Jörg Neugebauer
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15:45 |
MM 33.4 |
First Principles Calculations of the Elastic Constants of Fe-Pt Phases — •Nikolay Zotov and Alfred Ludwig
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16:00 |
MM 33.5 |
Temperature dependent properties of Ni2MnGa — •Tilmann Hickel, Blazej Grabowski, Oliver Marquardt, and Jörg Neugebauer
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16:15 |
MM 33.6 |
High-precision mixed-space cluster expansion for Cu-rich Cu-Pd alloys: Controlling the LPS group — •S. Bärthlein, G.L.W. Hart, A. Zunger, and S. Müller
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