Energetics of boron near tungsten surfaces: A first-principles study
Abstract
Interest exists in utilizing boron (B) wall conditioning of fusion tokamaks containing tungsten (W) plasma facing components, in order to improve plasma confinement. To understand the interactions of B with W surfaces, first-principles density functional theory calculations have been performed to model the adsorption, diffusion, and solution of B near the W(100), W(110), and W(111) surfaces. The results show that B within a distance of 0.6 nm above the surfaces is adsorbed to the surfaces without activation barriers. B atoms are strongly adsorbed on the W(100) surface with an adsorption energy of 7.80 eV, which is 1.22 and 1.35 eV larger than on the W(110) and W(111) surfaces. B diffusion on the W(100), W(110), and W(111) surfaces has an activation energies of 2.08, 1.12, and 1.47 eV, respectively; while, diffusion from the adsorption sites into the bulk requires 2.2–2.3 eV. The B solution energy below a clean W(100) surface is the lowest, followed by the W(111) and W(110) surfaces. B clustering and B-induced surface deformation as a function of B coverage has been investigated. B on the W(100) surface occupy epitaxial sites at coverages of 0–1.25 ML, but form clusters at higher coverages. B clustering on the W(110) and W(111) surfaces is expected throughout the adsorptionmore »
- Publication Date:
- Sponsoring Org.:
- USDOE Office of Science (SC), Fusion Energy Sciences (FES)
- OSTI Identifier:
- 1805060
- Grant/Contract Number:
- 17-SC20-SC; SC0020414; AC0205CH111231; AC05-00OR22725
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Journal of Applied Physics
- Additional Journal Information:
- Journal Name: Journal of Applied Physics Journal Volume: 130 Journal Issue: 1; Journal ID: ISSN 0021-8979
- Publisher:
- American Institute of Physics
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Yang, L., and Wirth, B. D. Energetics of boron near tungsten surfaces: A first-principles study. United States: N. p., 2021.
Web. doi:10.1063/5.0053100.
Yang, L., & Wirth, B. D. Energetics of boron near tungsten surfaces: A first-principles study. United States. https://doi.org/10.1063/5.0053100
Yang, L., and Wirth, B. D. Fri .
"Energetics of boron near tungsten surfaces: A first-principles study". United States. https://doi.org/10.1063/5.0053100.
@article{osti_1805060,
title = {Energetics of boron near tungsten surfaces: A first-principles study},
author = {Yang, L. and Wirth, B. D.},
abstractNote = {Interest exists in utilizing boron (B) wall conditioning of fusion tokamaks containing tungsten (W) plasma facing components, in order to improve plasma confinement. To understand the interactions of B with W surfaces, first-principles density functional theory calculations have been performed to model the adsorption, diffusion, and solution of B near the W(100), W(110), and W(111) surfaces. The results show that B within a distance of 0.6 nm above the surfaces is adsorbed to the surfaces without activation barriers. B atoms are strongly adsorbed on the W(100) surface with an adsorption energy of 7.80 eV, which is 1.22 and 1.35 eV larger than on the W(110) and W(111) surfaces. B diffusion on the W(100), W(110), and W(111) surfaces has an activation energies of 2.08, 1.12, and 1.47 eV, respectively; while, diffusion from the adsorption sites into the bulk requires 2.2–2.3 eV. The B solution energy below a clean W(100) surface is the lowest, followed by the W(111) and W(110) surfaces. B clustering and B-induced surface deformation as a function of B coverage has been investigated. B on the W(100) surface occupy epitaxial sites at coverages of 0–1.25 ML, but form clusters at higher coverages. B clustering on the W(110) and W(111) surfaces is expected throughout the adsorption process. Compared to a clean surface, B atoms on the W(100) reduce the surface effect on the B solution energy below the surface, while the presence of B on the W(110) and W(111) surfaces generally decreases or increases the B solution energy below surfaces, respectively.},
doi = {10.1063/5.0053100},
journal = {Journal of Applied Physics},
number = 1,
volume = 130,
place = {United States},
year = {Fri Jul 02 00:00:00 EDT 2021},
month = {Fri Jul 02 00:00:00 EDT 2021}
}
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