First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces
Abstract
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 surfacesmore »
- 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 Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1528909
- Alternate Identifier(s):
- OSTI ID: 1508676
- Grant/Contract Number:
- AC05-00OR22725; AC02-05CH111231; 17-SC20-SC
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Applied Physics
- Additional Journal Information:
- Journal Volume: 125; Journal Issue: 16; Journal ID: ISSN 0021-8979
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 97 MATHEMATICS AND COMPUTING
Citation Formats
Yang, L., and Wirth, B. D. First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces. United States: N. p., 2019.
Web. doi:10.1063/1.5092595.
Yang, L., & Wirth, B. D. First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces. United States. https://doi.org/10.1063/1.5092595
Yang, L., and Wirth, B. D. Wed .
"First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces". United States. https://doi.org/10.1063/1.5092595. https://www.osti.gov/servlets/purl/1528909.
@article{osti_1528909,
title = {First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces},
author = {Yang, L. and Wirth, B. D.},
abstractNote = {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.},
doi = {10.1063/1.5092595},
journal = {Journal of Applied Physics},
number = 16,
volume = 125,
place = {United States},
year = {Wed Apr 24 00:00:00 EDT 2019},
month = {Wed Apr 24 00:00:00 EDT 2019}
}
Web of Science
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Works referencing / citing this record:
Surface coverage dependent mechanisms for the absorption and desorption of hydrogen from the W(1 1 0) and W(1 0 0) surfaces: a density functional theory investigation
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