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

• DOI: 10.1063/1.4948789
• Publication Date: 2016-05-18T17:00:32Z
• Authors: Lucas M. Hale; Jonathan A. Zimme...; Bryan M. Wong
• Keywords: Embrittlement; Atomic units

Palladium is an attractive material for hydrogen and hydrogen-isotope storage applications due to its properties of large density high diffusion lattice hydrogen. When considering tritium storage, the material’s structural mechanical integrity threatened by both embrittlement effect creation evolution additional crystal defects (e.g., dislocations, stacking faults) caused formation growth helium-3 bubbles. Using recently developed inter-atomic potentials palladium-silver-hydrogen system, we perform large-scale atomistic simulations examine defect-mediated mechanisms that govern helium bubble growth. Our show a distribution defects, compare behavior displayed with expectations from experiment theory. We also present functional theory calculations characterize ideal tensile shear strengths these materials, which enable understanding how why our either meet or confound expectations.