Large-scale atomistic simulations of helium-3 bubble growth in complex palladium alloys [electronic resource].
- Published:
- Washington, D.C. : United States. National Nuclear Security Administration, 2016.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy - Physical Description:
- Article numbers 194,705 : digital, PDF file
- Additional Creators:
- Sandia National Laboratories, United States. National Nuclear Security Administration, and United States. Department of Energy. Office of Scientific and Technical Information
Access Online
- Restrictions on Access:
- Free-to-read Unrestricted online access
- Summary:
- Palladium is an attractive material for hydrogen and hydrogen-isotope storage applications due to its properties of large storage density and high diffusion of lattice hydrogen. When considering tritium storage, the material’s structural and mechanical integrity is threatened by both the embrittlement effect of hydrogen and the creation and evolution of additional crystal defects (e.g., dislocations, stacking faults) caused by the formation and growth of helium-3 bubbles. Using recently developed inter-atomic potentials for the palladium-silver-hydrogen system, we perform large-scale atomistic simulations to examine the defect-mediated mechanisms that govern helium bubble growth. Our simulations show the evolution of a distribution of material defects, and we compare the material behavior displayed with expectations from experiment and theory. In conclusion, we also present density functional theory calculations to characterize ideal tensile and shear strengths for these materials, which enable the understanding of how and why our developed potentials either meet or confound these expectations.
- Report Numbers:
- E 1.99:sand--2016-4195j
sand--2016-4195j - Subject(s):
- Other Subject(s):
- Note:
- Published through SciTech Connect.
05/18/2016.
"sand--2016-4195j"
"639449"
Journal of Chemical Physics 144 19 ISSN 0021-9606; JCPSA6 AM
Lucas M. Hale; Jonathan A. Zimmerman; Bryan M. Wong. - Funding Information:
- AC04-94AL85000
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