Molecular dynamics studies of helium bubble effects on grain boundary fracture vulnerabilities in an Fe70Ni11Cr19–1%H austenitic stainless steel

Zhou, X. W.; Foster, M. E.; Sills, R. B.

doi:10.1016/j.jnucmat.2022.153753

Molecular dynamics studies of helium bubble effects on grain boundary fracture vulnerabilities in an Fe₇₀Ni₁₁Cr₁₉–1%H austenitic stainless steel

Journal Article · Fri Apr 22 00:00:00 EDT 2022 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2022.153753· OSTI ID:1872017

^[1]; Foster, M. E. ^[1]; Sills, R. B. ^[2]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Rutgers Univ., Piscataway, NJ (United States)

Comprehensive molecular dynamics tensile test simulations have been performed to study the delamination processes of seven different grain boundaries / cleavage planes (Σ1{111}, Σ3{111}, Σ5{100}, Σ7{111}, Σ9{411}, Σ11{311}, and R{100}/{411}) containing a helium bubble. Combinations of a variety of conditions are explored including different strain rates, system dimensions, bubble density, bubble radius, bubble pressure, and temperature. We found that in general, grain boundaries absorb less energies with decreasing strain rate but increasing bubble areal density, bubble pressure, bubble radius, and temperature. The propensity of grain boundary delamination is sensitive to grain boundary type: The random grain boundary R{100}/{411} is one of the most brittle boundaries whereas the Σ1{111} cleavage plane and the Σ3{111} twin boundary are two of the toughest boundaries. The sorted list of grain boundary fracture vulnerability obtained from our dynamic tensile test simulations differs from the one obtained from our decohesion energy calculations, confirming the important role of plastic deformation during fracture. Finally, detailed mechanistic analyses are performed to interpret the simulated results.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003525

OSTI ID:: 1872017

Alternate ID(s):: OSTI ID: 1962109

Report Number(s):: SAND2022-6054J; 706323

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Vol. 565; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Fe-Ni-Cr stainless steels
Grain boundary fracture
Helium bubble embrittlement
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Molecular dynamics studies of helium bubble effects on grain boundary fracture vulnerabilities in an Fe70Ni11Cr19–1%H austenitic stainless steel

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Molecular dynamics studies of helium bubble effects on grain boundary fracture vulnerabilities in an Fe₇₀Ni₁₁Cr₁₉–1%H austenitic stainless steel