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Volume 12
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10.3390/met12030368
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Article

Atomic Simulations of the Interaction between a Dislocation Loop and Vacancy-Type Defects in Tungsten

by
Linyu Li
1,
Hao Wang
2,
Ke Xu
1,
Bingchen Li
1,
Shuo Jin
1,
Xiao-Chun Li
3,
Xiaolin Shu
1,
Linyun Liang
1,* and
Guang-Hong Lu
1,*
1
School of Physics, Beihang University, Beijing 100191, China
2
Center for Fusion Science, Southwestern Institute of Physics, Chengdu 610041, China
3
Institute of Plasma Physics, Chinese Academy of Sciences, Hefei 230031, China
*
Authors to whom correspondence should be addressed.
Metals 2022, 12(3), 368; https://doi.org/10.3390/met12030368
Submission received: 25 January 2022 / Revised: 17 February 2022 / Accepted: 17 February 2022 / Published: 22 February 2022
(This article belongs to the Special Issue Numerical Modeling of Materials under Extreme Conditions)
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Abstract

Tungsten (W) is considered to be the most promising plasma-facing material in fusion reactors. During their service, severe irradiation conditions create plenty of point defects in W, which can significantly degrade their performance. In this work, we first employ the molecular static simulations to investigate the interaction between a 1/2[111] dislocation loop and a vacancy-type defect including a vacancy, di-vacancy, and vacancy cluster in W. The distributions of the binding energies of a 1/2[111] interstitial and vacancy dislocation loop to a vacancy along different directions at 0 K are obtained, which are validated by using the elasticity theory. The calculated distributions of the binding energies of a 1/2[111] interstitial dislocation loop to a di-vacancy and a vacancy cluster, showing a similar behavior to the case of a vacancy. Furthermore, we use the molecular dynamics simulation to study the effect of a vacancy cluster on the mobility of the 1/2[111] interstitial dislocation loop. The interaction is closely related to the temperature and their relative positions. A vacancy cluster can attract the 1/2[111] interstitial dislocation loop and pin it at low temperatures. At high temperatures, the 1/2[111] interstitial dislocation loop can move randomly. These results will help us to understand the essence of the interaction behaviors between the dislocation loop and a vacancy-type defect and provide necessary parameters for mesoscopic scale simulations.
Keywords: atomic simulations; dislocation loop; vacancy defect; tungsten atomic simulations; dislocation loop; vacancy defect; tungsten

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MDPI and ACS Style

Li, L.; Wang, H.; Xu, K.; Li, B.; Jin, S.; Li, X.-C.; Shu, X.; Liang, L.; Lu, G.-H. Atomic Simulations of the Interaction between a Dislocation Loop and Vacancy-Type Defects in Tungsten. Metals 2022, 12, 368. https://doi.org/10.3390/met12030368

AMA Style

Li L, Wang H, Xu K, Li B, Jin S, Li X-C, Shu X, Liang L, Lu G-H. Atomic Simulations of the Interaction between a Dislocation Loop and Vacancy-Type Defects in Tungsten. Metals. 2022; 12(3):368. https://doi.org/10.3390/met12030368

Chicago/Turabian Style

Li, Linyu, Hao Wang, Ke Xu, Bingchen Li, Shuo Jin, Xiao-Chun Li, Xiaolin Shu, Linyun Liang, and Guang-Hong Lu. 2022. "Atomic Simulations of the Interaction between a Dislocation Loop and Vacancy-Type Defects in Tungsten" Metals 12, no. 3: 368. https://doi.org/10.3390/met12030368

APA Style

Li, L., Wang, H., Xu, K., Li, B., Jin, S., Li, X.-C., Shu, X., Liang, L., & Lu, G.-H. (2022). Atomic Simulations of the Interaction between a Dislocation Loop and Vacancy-Type Defects in Tungsten. Metals, 12(3), 368. https://doi.org/10.3390/met12030368

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