Large-scale atomistic simulations of helium-3 bubble growth in complex palladium alloys
Abstract
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.
- Authors:
-
- National Institute of Standards and Technology, Gaithersburg, MD (United States)
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Univ. of California, Riverside, CA (United States)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1257812
- Alternate Identifier(s):
- OSTI ID: 1253654
- Report Number(s):
- SAND-2016-4195J
Journal ID: ISSN 0021-9606; JCPSA6; 639449
- Grant/Contract Number:
- AC04-94AL85000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 144; Journal Issue: 19; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; metal hydrides; tritium; helium bubbles; aging; palladium; molecular dynamics
Citation Formats
Hale, Lucas M., Zimmerman, Jonathan A., and Wong, Bryan M. Large-scale atomistic simulations of helium-3 bubble growth in complex palladium alloys. United States: N. p., 2016.
Web. doi:10.1063/1.4948789.
Hale, Lucas M., Zimmerman, Jonathan A., & Wong, Bryan M. Large-scale atomistic simulations of helium-3 bubble growth in complex palladium alloys. United States. https://doi.org/10.1063/1.4948789
Hale, Lucas M., Zimmerman, Jonathan A., and Wong, Bryan M. Wed .
"Large-scale atomistic simulations of helium-3 bubble growth in complex palladium alloys". United States. https://doi.org/10.1063/1.4948789. https://www.osti.gov/servlets/purl/1257812.
@article{osti_1257812,
title = {Large-scale atomistic simulations of helium-3 bubble growth in complex palladium alloys},
author = {Hale, Lucas M. and Zimmerman, Jonathan A. and Wong, Bryan M.},
abstractNote = {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.},
doi = {10.1063/1.4948789},
journal = {Journal of Chemical Physics},
number = 19,
volume = 144,
place = {United States},
year = {Wed May 18 00:00:00 EDT 2016},
month = {Wed May 18 00:00:00 EDT 2016}
}
Web of Science