| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Thermodynamics and Phase Diagrams Applied to Materials Design and Processing: An FMD/SMD Symposium Honoring Rainer Schmid-Fetzer
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| Presentation Title |
Essentiality of impurity (dilute) diffusion coefficients in establishing reliable diffusion and atomic mobility databases |
| Author(s) |
Ji-Cheng Zhao |
| On-Site Speaker (Planned) |
Ji-Cheng Zhao |
| Abstract Scope |
The Darkens’ equation and its multicomponent extension via the Andersson-Ågren formulism clearly show that the interdiffusion coefficients of solid solutions intercept the impurity diffusion coefficients (not self-diffusion coefficients) as the interdiffusion coefficients approach the pure elements in binary and multicomponent systems. Thus, impurity diffusion coefficients are essential in the establishment of reliable databases of diffusion coefficients and atomic mobilities. Examples in several binary systems will show the significance of impurity diffusion coefficients in judging the reliability of various datasets of interdiffusion coefficients. Interdiffusion coefficients that are not consistent with independently measured impurity diffusion coefficients (especially from tracer experiments) should be treated with suspicion. Thousands of impurity diffusion coefficients are not measured for metals. First-principles calculations of impurity (dilute) diffusion coefficients and machine-learning methods will be extremely valuable in providing computed data. Experimental measurements are also sought after. A call for action will be made for both computational and experimental studies. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, ICME |