Dresden 2009 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 5: Materials Design I
MM 5.3: Vortrag
Montag, 23. März 2009, 10:45–11:00, IFW D
DFT calculations on the Fe/ZrO2 system — •Kutzner Jürgen and Kortus Jens — TU Bergakademie Freiberg, Institut für Theoretische Physik, Leipziger Str. 23, 09599 Freiberg, Germany
The interface Fe/ZrO2 has been investigated in view of its
interface structure and mechanic properties by means of density functional theory
calculations.
The pure phases of iron and zirconium dioxide have been studied first as point of reference. The results include phase transitions and bulk-moduli which compare well with experimental data.
Further, we have examined possible structural models of simple epitactic phases of Fe
and ZrO2. These models will be discussed in terms of their relative stability.
At a next step iron is replaced by more realistic approximations of steel.
The influence of different chemical composition on interface structure and materials properties is investigated.
We would like to thank the DFG for financial support within SFB 799: TRIP-Matrix-Composite.