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MM: Metall- und Materialphysik
MM 31: Symposium Materials Modelling I
MM 31.6: Talk
Thursday, March 30, 2006, 12:45–13:00, IFW A
Effective potentials and dynamic fracture: C15 NbCr2 — •Frohmut Rösch and Hans-Rainer Trebin — Universität Stuttgart, Institut für Theoretische und Angewandte Physik, 70550 Stuttgart
As fracture is ultimately determined by the breaking of bonds, an understanding of the fundamental mechanisms is required on the atomic level. To study such processes we perform molecular dynamics simulations on the Friauf-Laves phase C15 NbCr2. For the interatomic interactions we match effective potentials to ab-initio data for the compound. Potentials for the elemental metals from the literature are also used for comparison. Ab-initio and experimental data indicate that our potentials are reliable and outperform available potentials making predictions on crack propagation reasonable. Fracture behaviour for the different potentials is discussed.