First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces

Yang, L.; Wirth, B. D.

doi:10.1063/1.5092595

Title: First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces

Journal Article · Wed Apr 24 00:00:00 EDT 2019 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.5092595· OSTI ID:1528909

Yang, L. ^[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)

The diffusion and self-clustering nucleation behavior of hydrogen (H) without vacancies below tungsten (W) surfaces are important for understanding the retention of deuterium (D) in W crystals exposed to high-flux and low-energy D plasma. The H migration energy and binding energy of H to self-clusters near the W(100), W(110), and W(111) surfaces have been investigated by first-principles computer simulations using density functional theory. H diffusion from adsorption sites on the W(100), W(110), and W(111) surfaces into solute sites in the bulk requires energies of at least 1.21, 1.78, and 1.80 eV, respectively, while 0.27, 0.31, and 0.24 eV for the reverse process. In addition, the lateral diffusion of H between two subsurface layers below the W surfaces has been investigated. Two H atoms at a depth of 0.08 nm below the W(110) surface have the highest binding energy, followed by H atom pairs below the W(111) and W(110) surfaces. The nucleation and stability of H clusters depend on the surface orientation. A planar configuration between the first nearest neighbor {100} planes is energetically favorable for H self-clustering below the W(100), W(110), and W(111) surfaces. In conclusion, the thermal stability of a platelet containing 16 H atoms below the W surfaces at 300 and 600 K was also studied by ab initio molecular dynamics simulations, which indicate that the H platelet below a W(111) surface is more stable than that below either the W(100) or the W(110) surface.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH111231; 17-SC20-SC

OSTI ID:: 1528909

Alternate ID(s):: OSTI ID: 1508676

Journal Information:: Journal of Applied Physics, Vol. 125, Issue 16; 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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