About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
On the Variability of Grain Boundary Motion from a Diffusion Standpoint |
Author(s) |
Anqi Qiu, Ian Chesser, Elizabeth Holm |
On-Site Speaker (Planned) |
Anqi Qiu |
Abstract Scope |
Molecular dynamics simulations are capable of tracking the motions of individual atoms in the materials system, and have revealed a lot about atomic diffusion mechanisms. It is usually expected that at a given temperature a bicrystal system with the same initial configuration should exhibit similar grain boundary motion rates. In an isolated cylindrical bicrystal system in which the inner cylindrical grain is left to shrink spontaneously, we observe a wide range of grain boundary mobilities with different initial velocity seeds. We also found that the mean squared displacements (MSD) of single atoms vary significantly with initial velocity seeds. In this work, we attempt to explain the mechanisms behind the dynamic heterogeneity of grain boundary motion, using atomic diffusion techniques developed for glass and super-cooled liquids, and to understand the correlations between atomic motion and grain boundary motion which is observed on the macroscopic scale. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Copper / Nickel / Cobalt, |