MM 3: Computational Materials Modelling I
Montag, 14. März 2011, 11:00–13:00, IFW B
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11:00 |
MM 3.1 |
Properties of positrons at defects in metal — •Martin Offenberger, Hubert Ebert, and John Banhart
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11:15 |
MM 3.2 |
Ab-initio-based prediction of the vacancy concentration in the Ni<50Al50 B2 phase — •Tobias C. Kerscher, Daniel Lerch, Gus L. W. Hart, Quinn O. Snell, and Stefan Müller
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11:30 |
MM 3.3 |
Ab initio determination of diffusion mechanisms in FeAl — •Niko Sandschneider, Tilmann Hickel, and Jörg Neugebauer
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11:45 |
MM 3.4 |
Ab-initio and atomistic study of the ferroelectric properties of Cu doped potassium niobate — •Sabine Körbel and Christian Elsässer
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12:00 |
MM 3.5 |
Defects in ferrite: from quantum-mechanical calculations to long-range elastic effects — •Alexander Udyansky, Johann von Pezold, Alexey Dick, Vladimir Bugaev, and Jörg Neugebauer
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12:15 |
MM 3.6 |
Ab initio study of effect of non-magnetic impurities on the structure and properties of grain boundaries and free surfaces in nickel — •Monika Všianská and Mojmír Šob
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12:30 |
MM 3.7 |
Ab initio study of energetics and magnetism of Fe, Co and Ni along the trigonal deformation path — Martin Zelený, Martin Friák, and •Mojmir Šob
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12:45 |
MM 3.8 |
Point-defect-mediated dehydrogenation of alane — •Lars Ismer, Anderson Janotti, and Chris G Van de Walle
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