About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
|
Accelerated Discovery and Qualification of Nuclear Materials for Energy Applications
|
Presentation Title |
Effective Bias for Interstitial Clusters to Cavities in BCC Fe |
Author(s) |
Yuhao Wang, Fei Gao, Brian David Wirth |
On-Site Speaker (Planned) |
Yuhao Wang |
Abstract Scope |
Atomistic modeling is used to study the cavity bias for point defects and defect clusters. The results will provide important atomic inputs for cluster dynamics simulation of microstructural evolution. Statics calculations found that 7-interstitial and vacancy clusters have much larger interaction radii than single and di-interstitials and vacancies, and the bias for 7-interstitial clusters over 7-vacancy clusters is about 45% to 65%, on average, stronger than that for single and di-interstitials over single and di-vacancies at temperatures from 25 K to 1811 K. Dynamics calculation indicates that 2, 3 and 4-interstitial clusters behave as 3-dimensional diffusers that are easily absorbed by a vacancy cluster after multiple rotations. However, 5, 6 and 7-interstitial clusters diffuse one-dimensionally without rotations at temperatures below 1000 K for simulation time up to 5 ns. A specific homogenization method was established to describe the capture volume of the interstitial clusters to mimic its one-dimensional diffusion behavior. |
Proceedings Inclusion? |
Planned: |