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MM: Fachverband Metall- und Materialphysik

MM 23: Topical Session: Interface-dominated phenomena - Interactions at Interfaces

MM 23.4: Vortrag

Dienstag, 17. März 2020, 12:30–12:45, IFW A

Atomistic simulation of nucleation during solidification in binary alloys — •Sarath Menon, Grisell Díaz Leines, Jutta Rogal, and Ralf Drautz — Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität, Bochum

Advances in experimental methods such as fast scanning calorimetry have enabled the study of nucleation during solidification to obtain free energy barriers and reaction rates. Insight into the nucleation mechanism on an atomic scale, however, remains elusive due to the time and length scales of the process. In the case of binary alloy systems, the thermodynamic and kinetic quantities often depend on the concentration, phase separation and phase selection, leading to a complex nucleation mechanism. Here, we employ transition path sampling to calculate thermodynamic and kinetic quantities and to study nucleation mechanisms atomistically. An interesting class of materials are metal-semiconductor compounds. As a model system to approximate such a binary alloy, we use a two-component Stillinger-Weber potential that is able to capture the characteristic features of the phase diagram including the eutectic point. Our results provide information about the concentration dependence of nucleation kinetics and shed light on phase selection and separation during nucleation in binary alloys.