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Title: 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 He xV y complexes in bulk W, as well as the H solution behavior and H trapping by He xV 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 He xV complexes in bulk W decrease with the increasing number of H and He. For the He xV 2 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, themore » largest difference in the average binding energy of H to the stable He xV complexes at the three W surfaces is about 0.2 eV. Furthermore, the effect of surfaces on the H binding energy to He xV complexes can be ignored for depths greater than 0.65 nm.« less

Authors:
 [1];  [2]
  1. Univ. of Tennessee, Knoxville, TN (United States)
  2. Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); UT-Battelle LLC/ORNL, Oak Ridge, TN (Unted 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:
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. doi:10.1063/1.5027805.
Yang, Li, and Wirth, B. D. Thu . "Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study". United States. doi: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},
journal = {Journal of Applied Physics},
number = 21,
volume = 123,
place = {United States},
year = {2018},
month = {5}
}

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