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MM: Fachverband Metall- und Materialphysik
MM 15: Computational Materials Modelling IV
MM 15.1: Talk
Tuesday, March 15, 2011, 11:00–11:15, IFW B
Atomistic Multi-Time-Scale Modelling of Cu-alloyed α-Fe — •David Molnar1,2, Peter Binkele1, Stephen Hocker1, and Siegfried Schmauder1,2 — 1Institute for Materials Testing, Materials Science and Strength of Materials, University of Stuttgart — 2Stuttgart Research Centre for Simulation Technology (SRC SimTech), SimTech Cluster of Excellence, University of Stuttgart
Cu-alloyed α-Fe changes its material behaviour during its ageing process, especially when operated at higher temperatures of above 300∘C, due to Cu-precipitates forming on a relatively large time scale within the Fe-matrix. In order to model this complex behaviour, the growth process of precipitates is accounted for by a Kinetic Monte-Carlo (KMC) approach. Several different precipitation states are transferred from KMC as starting configurations to Molecular Dynamics (MD) simulations allowing for nano tensile tests at different stages of the precipitation process and hence at relevant precipitation times. This can be understood as a multi-time-scale approach in a sequential way. Focusing onto single crystals to reveal the sole effect of the precipitates on the mechanical material behaviour, different structural orientations of the α-Fe matrix are investigated in order to obtain an anisotropic temporal behaviour of, e.g., Young’s modulus. Thus, the combination of the methods bridges the short time scale of MD with the longer time scale accessible with KMC simulations. In this way, a computational modelling of tensile tests throughout an ageing process of Cu-alloyed α-Fe is achieved as a step towards multiscale-simulation-based design of materials with desired properties.