MM 4: Topical Session Designing Innovative Structural Materials and Steels II
Monday, March 22, 2010, 11:30–12:45, H4
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11:30 |
MM 4.1 |
From atoms to materials: one billion atoms with DFT accuracy — •Tobias Kerscher, Stefan Müller, Gus Hart, and Quinn Snell
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11:45 |
MM 4.2 |
From DFT via TB to BOP: Atomistic simulations with ab-initio derived bond order potentials — •Martin Reese, Matous Mrovec, Bernd Meyer, and Christian Elsässer
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12:00 |
MM 4.3 |
Ab initio determination of the magnetic free energy contribution of metallic systems — •Fritz Körmann, Alexey Dick, Blazej Grabowski, Tilmann Hickel, and Jörg Neugebauer
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12:15 |
MM 4.4 |
Sensitivity of the stacking fault energy in FeMn alloys on the local environment: A first-principles study — •Alexey Dick, Tilmann Hickel, and Jörg Neugebauer
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12:30 |
MM 4.5 |
DFT-based calculation of temperature-dependent stacking fault energy in the Fe-Mn alloy — •Andrei Reyes-Huamantinco, Andrei Ruban, Peter Puschnig, and Claudia Ambrosch-Draxl
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