skip to main content


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

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.
 [1] ;  [2] ;  [3]
  1. National Institute of Standards and Technology, Gaithersburg, MD (United States)
  2. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  3. Univ. of California, Riverside, CA (United States)
Publication Date:
Report Number(s):
Journal ID: ISSN 0021-9606; JCPSA6; 639449
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 19; Journal ID: ISSN 0021-9606
American Institute of Physics (AIP)
Research Org:
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
36 MATERIALS SCIENCE; metal hydrides; tritium; helium bubbles; aging; palladium; molecular dynamics
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1253654