Demystify radiation-enhanced hydrogen isotope diffusion in Fe-Ni-Cr austenitic stainless steels

Zhou, X. W.; Foster, M. E.

doi:10.1016/j.jnucmat.2024.155460

Title: Demystify radiation-enhanced hydrogen isotope diffusion in Fe-Ni-Cr austenitic stainless steels

Journal Article · 16 October 2024 · Journal of Nuclear Materials

DOI: https://doi.org/10.1016/j.jnucmat.2024.155460 · OSTI ID:2474787

^[1];

^[1]

Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

Understanding and containing hydrogen isotope diffusion is crucial for many nuclear applications. In situ experiments have consistently shown that radiation significantly enhances isotope diffusion in austenitic stainless steels. Despite extensive research, the mechanism behind this phenomenon remains elusive, as most radiation-induced defects (e.g., vacancies, dislocations, and grain boundaries) typically trap hydrogen, thereby slowing diffusion. While grain boundaries may increase in-plane diffusivity and interstitials may enhance diffusion due to material swelling, these effects are relatively minor. Utilizing an Fe-Ni-Cr-H interatomic potential for stainless steels, we conducted extensive molecular dynamics simulations to investigate the origins of radiation-enhanced diffusion. Here, our findings reveal that when a system is resolidified, mimicking defects created by radiation displacements, the resulting structure contains a mixture of phases, boundaries, and dislocation networks. This defective structure significantly increases hydrogen diffusivity, enhancing it by approximately 1.7 times at 900 K. These results suggest that the complex defect structures formed during radiation displacements are the primary drivers of the observed diffusion enhancement, providing valuable insights into the mechanisms underlying radiation-enhanced diffusion in nuclear materials.

View Accepted Manuscript (DOE)

Cite

Export

Save

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

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

Grant/Contract Number:: NA0003525

OSTI ID:: 2474787

Report Number(s):: SAND--2024-14349J

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Journal Issue: 1 Vol. 603; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (21)

Radiation enhanced diffusion and permeation of hydrogen in stainless steel Dobrozemsky, R.; Schwarzinger, G.; Stratowa, C. Acta Physica Academiae Scientiarum Hungaricae, Vol. 49, Issue 1-3 https://doi.org/10.1007/BF03158761	journal	August 1980
Hydrogen isotope permeability through austenitic CrNi steels under neutron irradiation Polosukhin, B. G.; Sulimov, E. M.; Zyrianov, A. P. Journal of Nuclear Materials, Vol. 233-237 https://doi.org/10.1016/S0022-3115(96)00012-8	journal	October 1996
An effect of gamma-neutron irradiation and oxygen admixtures on interaction of hydrogen with austenitic 18Cr–10Ni–Ti steel Polosukhin, B. G.; Sulimov, E. M.; Mitrofanov, S. Y. Fusion Engineering and Design, Vol. 41, Issue 1-4 https://doi.org/10.1016/S0920-3796(98)00124-0	journal	September 1998
Molecular dynamics simulations of substitutional diffusion Zhou, X. W.; Jones, R. E.; Gruber, J. Computational Materials Science, Vol. 128 https://doi.org/10.1016/j.commatsci.2016.11.047	journal	February 2017
A space–time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation Nakano, Aiichiro Computer Physics Communications, Vol. 178, Issue 4 https://doi.org/10.1016/j.cpc.2007.09.011	journal	February 2008
Hydrogen isotope population near dislocations in zirconium from molecular dynamics Foster, M. E.; Zhou, X. W. Heliyon, Vol. 10, Issue 11 https://doi.org/10.1016/j.heliyon.2024.e32365	journal	June 2024
Molecular dynamics studies of hydrogen diffusion in tungsten at elevated temperature: Concentration dependence and defect effects Wang, Li-Fang; Shu, Xiaolin; Lin, De-Ye International Journal of Hydrogen Energy, Vol. 45, Issue 1 https://doi.org/10.1016/j.ijhydene.2019.10.151	journal	January 2020
An Fe–Ni–Cr–H interatomic potential and predictions of hydrogen-affected stacking fault energies in austenitic stainless steels Zhou, X. W.; Nowak, C.; Skelton, R. S. International Journal of Hydrogen Energy, Vol. 47, Issue 1 https://doi.org/10.1016/j.ijhydene.2021.09.261	journal	January 2022
Assessment of radiation-induced segregation mechanisms in austenitic and ferritic–martensitic alloys Was, Gary S.; Wharry, Janelle P.; Frisbie, Brian Journal of Nuclear Materials, Vol. 411, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2011.01.031	journal	April 2011
In situ measurement of tritium permeation through stainless steel Luscher, Walter G.; Senor, David J.; Clayton, Kevin K. Journal of Nuclear Materials, Vol. 437, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.02.009	journal	June 2013
Hydrogen diffusion and trapping in nanocrystalline tungsten Piaggi, P. M.; Bringa, E. M.; Pasianot, R. C. Journal of Nuclear Materials, Vol. 458 https://doi.org/10.1016/j.jnucmat.2014.12.069	journal	March 2015
Trap effect of vacancy on hydrogen diffusivity in bcc-Fe Zhu, Deqiong; Oda, Takuji Journal of Nuclear Materials, Vol. 469 https://doi.org/10.1016/j.jnucmat.2015.12.001	journal	February 2016
Molecular dynamics studies of lattice defect effects on tritium diffusion in zirconium Skelton, R.; Zhou, X. W.; Karnesky, R. A. Journal of Nuclear Materials, Vol. 555 https://doi.org/10.1016/j.jnucmat.2021.153099	journal	November 2021
Molecular dynamics study of grain boundary and radiation effects on tritium population and diffusion in zirconium Foster, M. E.; Zhou, X. W. Journal of Nuclear Materials, Vol. 578 https://doi.org/10.1016/j.jnucmat.2023.154376	journal	May 2023
Temperature- and concentration-dependent hydrogen diffusivity in palladium from statistically-averaged molecular dynamics simulations Zhou, X. W.; Heo, T. W.; Wood, B. C. Scripta Materialia, Vol. 149 https://doi.org/10.1016/j.scriptamat.2018.02.010	journal	May 2018
Molecular Dynamics Simulations of Hydrogen Diffusion in Aluminum Zhou, X. W.; El Gabaly, F.; Stavila, V. The Journal of Physical Chemistry C, Vol. 120, Issue 14 https://doi.org/10.1021/acs.jpcc.6b01802	journal	March 2016
Molecular dynamics studies of irradiation effects on hydrogen isotope diffusion through nickel crystals and grain boundaries Zhou, X. W.; Dingreville, R.; Karnesky, R. A. Physical Chemistry Chemical Physics, Vol. 20, Issue 1 https://doi.org/10.1039/C7CP06086F	journal	January 2018
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1323224	journal	December 2000
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Tritium segregation to vacancy-type basal dislocation loops in α-Zr from molecular dynamics simulations Skelton, R.; Nowak, C.; Zhou, X. W. Journal of Applied Physics, Vol. 131, Issue 12 https://doi.org/10.1063/5.0078048	journal	March 2022
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009

Similar Records

Tensile Properties of Austenitic Stainless Steel Tubing with Internal Hydrogen/Tritium

Conference · 2024 · OSTI ID:2426292

Wieber, Natalie; Krentz, Timothy M.; Mullins, Anastasia; +2 more

Deformation mechanisms in a proton-irradiated austenitic stainless steel

Book · 1995 · OSTI ID:100200

Carter, R D; Atzmon, M; Was, G S; +1 more

Cr[sub 2]N precipitation stages in 316LN austenitic stainless steels

Journal Article · 1994 · Scripta Metallurgica et Materialia; (United States) · OSTI ID:7029473

Shankar, P; Sundararaman, D; Ranganathan, S

Related Subjects

36 MATERIALS SCIENCE
Hydrogen isotope diffusion
Molecular dynamics
Radiation effects
Stainless steels
Tritium producing reactor

Title: Demystify radiation-enhanced hydrogen isotope diffusion in Fe-Ni-Cr austenitic stainless steels

Citation Formats

References (21)

Similar Records

Related Subjects