First-principles study of stability of helium-vacancy complexes below tungsten surfaces

Yang, Li; Bergstrom, Z. J.; Wirth, B. D.

doi:10.1063/1.5027088

Title: First-principles study of stability of helium-vacancy complexes below tungsten surfaces

Journal Article · Thu May 24 00:00:00 EDT 2018 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.5027088· OSTI ID:1543860

Yang, Li ^[1]; Bergstrom, Z. J. ^[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)

Density function theory calculations have been performed to study the stability of small helium-vacancy (He-V) complexes near tungsten (W) surfaces of different orientations. The results show that the stability of vacancies and He-V complexes near W surfaces depends on surface orientation. However, as the depth below the surface increased beyond about 0.65–0.8 nm, the stability of He-V complexes is similar to the bulk. The formation energies of single vacancies and di-vacancies at depths less than 0.2 nm below the W(110) surface are higher than for W(100) or W(111) surfaces, but have lower energies at depths between 0.2 and 0.65 nm. The formation energies of He-V complexes below W surfaces are sensitive to the geometric orientation of the He and vacancy, especially below the W(111) surface. Within about 0.2 nm of the top layer of the three W surfaces, neither a vacancy nor a di-vacancy can trap He. Because of the lower formation energy of He-V complexes and higher He binding energy to vacancies below the W(110) surface, the He desorption from the W(110) surface is less likely to occur than from the W(100) and W(111) surfaces. Here, our results provide fundamental insight into the differences in surface morphology changes observed in single W crystals with different surface orientations under He plasma exposure.

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Research Organization:: Lawrence Berkeley National Laboratory (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:: 1543860

Alternate ID(s):: OSTI ID: 1438952

Journal Information:: Journal of Applied Physics, Vol. 123, Issue 20; ISSN 0021-8979

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

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study Yang, L.; Wirth, B. D. Journal of Applied Physics, Vol. 123, Issue 21 https://doi.org/10.1063/1.5027805	journal	June 2018
An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten Sandoval, Luis; Perez, Danny; Uberuaga, Blas P. Materials, Vol. 12, Issue 16 https://doi.org/10.3390/ma12162500	journal	August 2019

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