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MM: Fachverband Metall- und Materialphysik
MM 36: Topical Session: Interface-dominated phenomena - Theoretical Approaches
MM 36.3: Vortrag
Mittwoch, 18. März 2020, 12:30–12:45, IFW A
Characterization of the stability of metal/metal interfaces by atomistic simulations — •Daniel F. Urban1, Oskar Till2, and Christian Elsässer1,2 — 1Fraunhofer IWM, Freiburg, Germany — 2University of Freiburg, FMF, Germany
The reliable prediction of the adhesion and mechanical stability of interfaces between two metal phases from density functional theory (DFT) calculations remains a challenge. One possible approach to systematically address this issue is an idealized cleavage simulation analysed in terms of the Rose-Ferrante-Smith universal binding energy relationship (UBER) which results in a measure for the ideal work of separation and the maximum tolerable normal strain. Another approach is the study of the gamma surface, i.e. the generalized stacking fault energy, as function of lateral displacement, which yields information on the critical resolved shear stress of dislocation motion.
Here we study a variety of coherent interfaces between fcc and hcp metals in terms of the above mentioned methods. We analyze the interface energy in terms of coupled tensile and shear displacements which include the effect of the tension softening of the interface. Furthermore, the influence of an additional lateral mechanical strain on the two phases, as often present in experimentally grown thin layers, is examined.