ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Atomistic insight into the nucleation mechanism during solidification in Ni

Date: 30.03.2017
Place: Modelling and Simulation of Superalloys 2017, Ruhr-Universität, Bochum, Germany

Grisell Díaz Leines
Ralf Drautz
Jutta Rogal

The fundamental principles of crystallization and polymorph selection in metals are largely determined during the early stages of nucleation. The presence of impurities and the crystallization conditions influence directly the microstructural evolution of the material. In this work we investigate the influence of small prestructured seeds on the nucleation mechanism during solidification in nickel. We employ transition path sampling simulations to enable the investigation of nucleation on the atomistic level. The analysis of the transition path ensemble obtained from our simulations indicates that, in comparison to homogeneous nucleation, the presence of fcc seeds enhances the nucleation rate and determines the structure of the growing nuclei. Icosahedral, hcp and bcc seeds on the other hand have negligible effect on either the mechanism or the nucleation rates, and the crystalline clusters form primarily in the bulk. Furthermore, we demonstrate that different conditions of undercooling determine the amount of hcp and fcc coordinated atoms that compose the growing nuclei and therefore the selected polymorph. Our results provide atomistic insight into the process of seeded heterogeneous nucleation at different crystallization conditions.

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