Large-scale atomistic simulations of helium-3 bubble growth in complex palladium alloys

Hale, Lucas M.; Zimmerman, Jonathan A.; Wong, Bryan M.

doi:10.1063/1.4948789

Title: Large-scale atomistic simulations of helium-3 bubble growth in complex palladium alloys

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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:

Hale, Lucas M. ^[1]; Zimmerman, Jonathan A. ^[2]; Wong, Bryan M. ^[3]

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:: Wed May 18 00:00:00 EDT 2016

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.

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                    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

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                    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.

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@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}

}

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Large-scale atomistic simulations of helium-3 bubble growth in complex palladium alloys

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