Regensburg 2016 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 50: Methods in Computational Materials Modelling II: Microstructure evolution

MM 50.2: Talk

Thursday, March 10, 2016, 10:30–10:45, H53

Derivation of TTT diagrams with kinetic Monte-Carlo simulations — •Ankit Gupta, Biswanath Dutta, Tilmann Hickel, and Jörg Neugebauer — Max-Planck-Institut für Eisenforschung GmbH, D-40237 Düsseldorf, Germany

Al-based light-weight alloys are promising for structural applications. A critical strengthening mechanism in these alloys is precipitate formation and thus the inherent evolution of the precipitates over time plays a key role in governing the mechanical behaviour of these alloys. Therefore, in order to fine tune the mechanical properties, an in-depth understanding of the precipitation kinetics is crucial. In this work, we study the precipitation kinetics in a model Al-Sc system employing kinetic Monte-Carlo (kMC) simulations. A linear bond-cutting model has been used to describe the underlying energetics. The kinetics has been analysed in terms of size distribution of the precipitates and their temporal evolution. The final results have been plotted as time-temperature-transformation (TTT) diagrams. The critical factors controlling the key features of the fully atomistically derived TTT diagrams such as asymptotic and nose temperature are discussed. Since the key observations are independent of the specific material system, they can be applied to tailor the precipitation kinetics in many applications.