Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study
Abstract
Understanding the interaction between hydrogen (H) and helium-vacancy (He-V) complexes in tungsten (W) is important for the development of plasma-facing materials in fusion reactors. H trapping by HexVy complexes in bulk W, as well as the H solution behavior and H trapping by HexV complexes near W(100), W(111), and W(110) surfaces, has been investigated by first-principles computer simulations using density function theory. The results show that the sequential H binding energies to HexV complexes in bulk W decrease with the increasing number of H and He. For the HexV2 complexes in bulk W, H prefers to trap at interstitial sites near the junction of the di-vacancy, where the H can minimize the isosurface of optimal charge density. The most stable interstitial sites for H below W surfaces are dependent on the surface orientation. Our calculations indicate that H atoms tend to prefer a depth of 0.3 nm below the W(100) and W(111) surfaces due to the surface reconstruction. Here, the binding energy of H to a HeV complex near W surfaces has the most significant orientation dependence below the W(111) surface, followed by the W(100) and W(110) surfaces. Compared with the bulk value, the largest difference in the average bindingmore »
- Authors:
-
- Univ. of Tennessee, Knoxville, TN (United States)
- Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); UT-Battelle LLC/ORNL, Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1543863
- Alternate Identifier(s):
- OSTI ID: 1439760
- Grant/Contract Number:
- AC05-00OR22725; AC02-05CH111231
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Journal of Applied Physics
- Additional Journal Information:
- Journal Volume: 123; Journal Issue: 21; Journal ID: ISSN 0021-8979
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Physics
Citation Formats
Yang, Li, and Wirth, B. D. Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study. United States: N. p., 2018.
Web. doi:10.1063/1.5027805.
Yang, Li, & Wirth, B. D. Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study. United States. https://doi.org/10.1063/1.5027805
Yang, Li, and Wirth, B. D. 2018.
"Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study". United States. https://doi.org/10.1063/1.5027805. https://www.osti.gov/servlets/purl/1543863.
@article{osti_1543863,
title = {Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study},
author = {Yang, Li and Wirth, B. D.},
abstractNote = {Understanding the interaction between hydrogen (H) and helium-vacancy (He-V) complexes in tungsten (W) is important for the development of plasma-facing materials in fusion reactors. H trapping by HexVy complexes in bulk W, as well as the H solution behavior and H trapping by HexV complexes near W(100), W(111), and W(110) surfaces, has been investigated by first-principles computer simulations using density function theory. The results show that the sequential H binding energies to HexV complexes in bulk W decrease with the increasing number of H and He. For the HexV2 complexes in bulk W, H prefers to trap at interstitial sites near the junction of the di-vacancy, where the H can minimize the isosurface of optimal charge density. The most stable interstitial sites for H below W surfaces are dependent on the surface orientation. Our calculations indicate that H atoms tend to prefer a depth of 0.3 nm below the W(100) and W(111) surfaces due to the surface reconstruction. Here, the binding energy of H to a HeV complex near W surfaces has the most significant orientation dependence below the W(111) surface, followed by the W(100) and W(110) surfaces. Compared with the bulk value, the largest difference in the average binding energy of H to the stable HexV complexes at the three W surfaces is about 0.2 eV. Furthermore, the effect of surfaces on the H binding energy to HexV complexes can be ignored for depths greater than 0.65 nm.},
doi = {10.1063/1.5027805},
url = {https://www.osti.gov/biblio/1543863},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 21,
volume = 123,
place = {United States},
year = {Thu May 31 00:00:00 EDT 2018},
month = {Thu May 31 00:00:00 EDT 2018}
}
Web of Science
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Works referencing / citing this record:
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