Properties of Vacancy Complexes with Hydrogen and Helium Atoms in Tungsten from First Principles
Abstract
Tungsten and its alloys are the primary candidate materials for plasma-facing components in fusion reactors. The material is exposed to high-energy neutrons and the high flux of helium and hydrogen atoms. In this paper, we have studied the properties of vacancy clusters and their interaction with H and He in W using density functional theory. Convergence of calculations with respect to modeling cell size was investigated. It is demonstrated that vacancy cluster formation energy converges with small cells with a size of 6 × 6 × 6 (432 lattice sites) enough to consider a microvoid of up to six vacancies with high accuracy. Most of the vacancy clusters containing fewer than six vacancies are unstable. Introducing He or H atoms increases their binding energy potentially making gas-filled bubbles stable. Finally, according to the results of the calculations, the H2 molecule is unstable in clusters containing six or fewer vacancies.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Fusion Energy Sciences (FES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
- OSTI Identifier:
- 1340451
- Grant/Contract Number:
- AC05-00OR22725; AC02-05CH11231; SC0008875
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Fusion Science and Technology
- Additional Journal Information:
- Journal Volume: 71; Journal Issue: 1; Journal ID: ISSN 1536-1055
- Publisher:
- American Nuclear Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 70 PLASMA PHYSICS AND FUSION TECHNOLOGY; binding energy; plasma-facing material; hydrogen and helium in tungsten
Citation Formats
Samolyuk, German D., Osetsky, Yury N., and Stoller, Roger E. Properties of Vacancy Complexes with Hydrogen and Helium Atoms in Tungsten from First Principles. United States: N. p., 2016.
Web. doi:10.13182/FST16-118.
Samolyuk, German D., Osetsky, Yury N., & Stoller, Roger E. Properties of Vacancy Complexes with Hydrogen and Helium Atoms in Tungsten from First Principles. United States. https://doi.org/10.13182/FST16-118
Samolyuk, German D., Osetsky, Yury N., and Stoller, Roger E. Sat .
"Properties of Vacancy Complexes with Hydrogen and Helium Atoms in Tungsten from First Principles". United States. https://doi.org/10.13182/FST16-118. https://www.osti.gov/servlets/purl/1340451.
@article{osti_1340451,
title = {Properties of Vacancy Complexes with Hydrogen and Helium Atoms in Tungsten from First Principles},
author = {Samolyuk, German D. and Osetsky, Yury N. and Stoller, Roger E.},
abstractNote = {Tungsten and its alloys are the primary candidate materials for plasma-facing components in fusion reactors. The material is exposed to high-energy neutrons and the high flux of helium and hydrogen atoms. In this paper, we have studied the properties of vacancy clusters and their interaction with H and He in W using density functional theory. Convergence of calculations with respect to modeling cell size was investigated. It is demonstrated that vacancy cluster formation energy converges with small cells with a size of 6 × 6 × 6 (432 lattice sites) enough to consider a microvoid of up to six vacancies with high accuracy. Most of the vacancy clusters containing fewer than six vacancies are unstable. Introducing He or H atoms increases their binding energy potentially making gas-filled bubbles stable. Finally, according to the results of the calculations, the H2 molecule is unstable in clusters containing six or fewer vacancies.},
doi = {10.13182/FST16-118},
journal = {Fusion Science and Technology},
number = 1,
volume = 71,
place = {United States},
year = {Sat Dec 03 00:00:00 EST 2016},
month = {Sat Dec 03 00:00:00 EST 2016}
}
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Works referencing / citing this record:
Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study
journal, June 2018
- Yang, L.; Wirth, B. D.
- Journal of Applied Physics, Vol. 123, Issue 21
First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces
journal, April 2019
- Yang, L.; Wirth, B. D.
- Journal of Applied Physics, Vol. 125, Issue 16