Dresden 2020 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 36: Topical Session: Interface-dominated phenomena - Theoretical Approaches
MM 36.4: Talk
Wednesday, March 18, 2020, 12:45–13:00, IFW A
Comparative atomistic-continuum modeling and experimental characterization of dislocation-solute interaction in binary alloys — •Jaber R. Mianroodi1,2, Pratheek Shanthraj2,3, Xuyang Zhou2, Gregory B. Thompson4, and Bob Svendsen1,2 — 1RWTH Aachen University, Aachen, Germany — 2Max-Planck-Institut fur Eisenforschung, Dusseldorf, Germany — 3The University of Manchester, Manchester, UK — 4The University of Alabama, Tuscaloosa, USA
The purpose of the current work is a comparative modeling and experimental investigation of the interaction between defects and chemistry in metallic alloy systems at the nanoscopic scale. On the modeling side, three approaches are employed and compared. These include (i) hybrid Monte-Carlo molecular dynamics (e.g., [1]), (ii) diffusive molecular dynamics (e.g., [2]), and (iii) atomistic phase-field chemomechanics (e.g., [3]). All these are energy-based approaches. In the first two, the energy is determined by an interatomic potential. For (quantitative) comparability, the same potential is used to calibrate the phase-field energy model. In the current work, these three methods are applied to the modeling of solute segregation to dislocations in the binary system Pt-Au. Corresponding simulation results are compared with analogous experimental results from atom probe tomography and precession electron diffraction. Among others, these include in particular results on solute segregation to the dislocation core as well as on maximum segregation to dislocations at different bulk compositions.