Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study

Yang, Li; Wirth, B. D.

doi:10.1063/1.5027805

Title: Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study

Journal Article · Thu May 31 00:00:00 EDT 2018 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.5027805· OSTI ID:1543863

Yang, Li ^[1]; Wirth, B. D. ^[2]

Univ. of Tennessee, Knoxville, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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_xV₂ 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 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.

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Research Organization:: 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 Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH111231

OSTI ID:: 1543863

Alternate ID(s):: OSTI ID: 1439760

Journal Information:: Journal of Applied Physics, Vol. 123, Issue 21; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 19 works

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