ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Nucleation in Ni-Al alloys: An atomistic study

Date: 25.06.2018
Place: 10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany

Yanyan Liang
Jutta Rogal
Ralf Drautz

Ni-Al alloys are a basic component of high-temperature superalloys. The crystallization in Ni3Al is of particular interest due to its high strength properties. In this work, we investigate the nucleation in Ni3Al from an atomistic perspective. We employ transition path sampling simulations and generate an ensemble of molecular dynamics trajectories to extract the thermodynamic and kinetic properties. The analysis of path ensemble indicates a strong competition between the structural ordering and the chemical ordering during the nucleation process. As a consequence, the size of the growing nucleus is not sufficient to describe the nucleation mechanism in contrast to what we observed in pure metals. To fully characterize the nucleation process in binary alloys, we need to explicitly consider the interplay between the size as well as the crystal structure of the growing nucleus.

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