Evolution of Irradiation Defects in W and W-Re Systems: A Density Functional Theory and Rate Theory Study
Abstract
:1. Introduction
2. Computational Methodology
2.1. Calculation of Energy Parameters
2.2. Rate Theory Model
3. Results and Discussion
3.1. Energy Parameter Calculation in W
3.2. Energy Parameter Calculation in W-Re
3.3. Rate Theory Calculation for W
3.4. Rate Theory Calculation for W-Re
4. Conclusions
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Symbol | Definition |
---|---|
I | Self-interstitial atoms |
L2 | Interstitial clusters |
Ln | Interstitial loops |
V | Vacancies |
Void2 | Vacancy clusters |
Voidn | Micro-voids |
S | Sinks |
ReV | Re substitutes |
Rei | Re interstitials |
Re2 | Re clusters |
Rei(n) | Precipitates |
Parameters | Symbol | Value |
---|---|---|
Temperature | T | 600–1200 °C |
Dose rate | P | 10−8~10−6 dpa/s |
SIA migration energy | 0.11 eV [this work] | |
SIA rotation energy | 0.38 eV [this work] | |
Vacancy migration energy | 1.66 eV [24] | |
Alloy content in W-Re systems | x | 1~10 at.% |
W-Re mixed interstitial atomsmigration energy | 0.24 eV [this work] | |
W-Re mixed interstitial atomsrotation energy | 0.13 eV [this work] | |
Density of sinks | Cs | 10−10 [36] |
Atomic vibration frequency | υ | 1013 [39] |
Lattice constant | a | 3.176 × 10−10 m |
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Xin, T.; Yang, Y.; Wang, Y.; Wu, L.; Pan, R.; Xu, Q.; Wu, X. Evolution of Irradiation Defects in W and W-Re Systems: A Density Functional Theory and Rate Theory Study. Metals 2023, 13, 1990. https://doi.org/10.3390/met13121990
Xin T, Yang Y, Wang Y, Wu L, Pan R, Xu Q, Wu X. Evolution of Irradiation Defects in W and W-Re Systems: A Density Functional Theory and Rate Theory Study. Metals. 2023; 13(12):1990. https://doi.org/10.3390/met13121990
Chicago/Turabian StyleXin, Tianyuan, Yiying Yang, Yuexia Wang, Lu Wu, Rongjian Pan, Qiu Xu, and Xiaoyong Wu. 2023. "Evolution of Irradiation Defects in W and W-Re Systems: A Density Functional Theory and Rate Theory Study" Metals 13, no. 12: 1990. https://doi.org/10.3390/met13121990