About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Simplified and Robust Diffusion Coefficient Models for Reliable Diffusion (Atomic Mobility) Databases |
Author(s) |
Wei Zhong, Qiaofu Zhang, Ji-Cheng Zhao |
On-Site Speaker (Planned) |
Wei Zhong |
Abstract Scope |
A simple yet general binary diffusion model was developed from a systematic assessment of the diffusion coefficients of 18 diverse binary systems that form complete solid solutions. Only one binary interaction parameter is necessary for each binary solid solution rather than 4 or more parameters that are usually used in the literature CALPHAD mobility assessments. A systematic investigation on the optimal fitting parameters for ternary solid solutions was also performed on the diffusion coefficients of fcc Ag-Au-Cu, Co-Fe-Ni, Cu-Fe-Ni, and bcc Nb-Ti-V systems. Cross-binary interaction parameters are found to be more consistent and powerful in improving the model performance than ternary interaction parameters. More than 4 fitting parameters have very limited benefits to the model performance. Recommendations are rendered based on the amount of available ternary diffusion data. The simplified yet robust diffusion models substantially reduce the number of fitting parameters while improve the reliability of the resultant diffusion/mobility databases. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, ICME |