The behaviors of He atoms and vacancies at TiO/V interface: A first-principles study
Source abstract
Abstract
Abstract We study the behaviors of He atoms and vanadium vacancies at TiO/V interface by first-principles calculation to interpret the effects of TiO-precipitate on the He bubble nucleation. At TiO/V interface, He atom prefers to dissolve in the interstitial sites between TiO and adjacent V layer, and monovacancy tends to form in the adjacent V layer of TiO-precipitate. The TiO-precipitate promotes the formation of monovacancy and enhances the attractive interaction between He atom and monovacancy. Whether in monovacancy or multi-vacancy cluster, He atoms can be captured persistently in thermodynamics. In conclusion, TiO/V interface is a potential nucleation site in vanadium alloys for He bubbles. In addition, we also study the behaviors of He atom and monovacancy in the vanadium crystal as a contrast. Our simulations provide a theoretical insight for further studying the formation of the He bubbles in vanadium alloys.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Nuclear Materials and Properties · Fusion materials and technologies · High-Temperature Coating Behaviors
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References (32)
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1. Development of vanadium-base alloys for fusion first-wall—blanket applications10.1016/0920-3796(95)80046-Z ↗
2. Development and testing of vanadium alloys for fusion applications10.1016/S0022-3115(96)00676-9 ↗
3. Status of vanadium alloys for fusion reactors10.1016/S0022-3115(96)00331-5 ↗
4. Vanadium alloys-overview and recent results
5. Swelling behavior of austenitic stainless steels in a spectrally tailored reactor experiment: Implications for near-term fusion machines*110.1016/0022-3115(88)90521-1 ↗
6. d.l. Rubia, T. Diaz, Zbib, H. M., Khraishi, T. A., Wirth, B. D., Victoria, Max, Multiscale modelling of plastic flow localization in irradiated materials, Nature (2000).
7. Critical issues and current status of vanadium alloys for fusion energy applications10.1016/S0022-3115(00)00351-2 ↗
8. Helium desorption from Fe and V by atomic diffusion and bubble migration10.1103/PhysRevB.44.4206 ↗
9. I., Mukouda, Y. Shimomura, D. Yamaki, Microstructure in vanadium irradiated by simultaneous multi-ion beam of hydrogen, helium and nickel ions, J. Nucl. Mater. (2002).10.1016/S0022-3115(02)01081-4 ↗
10. Vanadium alloys for structural applications in fusion systems: a review of vanadium alloy mechanical and physical properties
11. Modification of radiation damage microstructure by helium10.1080/00337578308207378 ↗
12. Stability and migration property of helium and self defects in vanadium and V–4Cr–4Ti alloy by first-principles10.1016/j.jnucmat.2011.03.031 ↗
13. Behaviors of helium in vanadium: stability, diffusion, vacancy trapping and ideal tensile strength10.1016/j.pnsc.2013.08.002 ↗
14. Stability and dissolution of helium–vacancy complexes in vanadium solid10.1016/j.jnucmat.2011.08.023 ↗
15. Helium bubble nucleation and growth in α-Fe: insights from first-principles simulations
16. Monolayer-thick TiO precipitation in V-4Cr-4Ti alloy induced by proton irradiation10.1016/j.scriptamat.2016.12.002 ↗
17. Atomically resolved chemical ordering at the nm-thick TiO precipitate/matrix interface in V-4Ti-4Cr alloy10.1016/j.scriptamat.2016.08.016 ↗
18. Effect of Ti/Cr additive on helium diffusion and segregation in dilute vanadium alloys10.1016/j.nimb.2016.10.017 ↗
19. First-principles calculations of vacancy-O-He and vacancy-N-He complexes in vanadium10.1016/j.commatsci.2019.01.005 ↗
20. First-principles simulation: ideas, illustrations and the CASTEP code
21. Accurate and simple analytic representation of the electron-gas correlation energy10.1103/PhysRevB.45.13244 ↗
22. Electronic structure: basic theory and practical methods, by Richard M. Martin10.1109/MCD.2006.1708382 ↗
23. Self-consistent equations including exchange and correlation effects10.1103/PhysRev.140.A1133 ↗
24. General methods for geometry and wave function optimization10.1021/j100203a036 ↗
25. Elastic properties of vanadium. I. Temperature dependence of the elastic constants and the thermal expansion10.1103/PhysRevB.3.4100 ↗
26. The effect of solutes on the precipitate/matrix interface properties in the Vanadium alloys: a first-principles study10.1016/j.commatsci.2018.06.030 ↗
27. Atomic mechanisms and energetics of thermally activated processes of helium redistribution in vanadium10.1016/S0022-3115(98)00784-3 ↗
28. Self-interstitial atom defects in bcc transition metals: Group-specific trends10.1103/PhysRevB.73.020101 ↗
29. Multiscale modelling of crowdion and vacancy defects in body-centred cubic transition metals10.1103/PhysRevB.76.054107 ↗
30. Vacancy trapping mechanism for multiple helium in monovacancy and small void of vanadium solid10.1016/j.jnucmat.2013.03.068 ↗
31. Mechanical properties of neutron-irradiated vanadium alloys in a liquid-sodium environment10.1016/j.jnucmat.2008.12.185 ↗
32. Microstructure in vanadium irradiated by simultaneous multi-ion beam of hydrogen, helium and nickel ions10.1016/S0022-3115(02)01081-4 ↗