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Title: Pipe and grain boundary diffusion of He in UO 2

Abstract

Molecular dynamics simulations have been conducted to study the effects of dislocations and grain boundaries on He diffusion in $$\text{U}{{\text{O}}_{2}}$$ . Calculations were carried out for the {100}, {110} and {111} $$\langle 1\,1\,0\rangle $$ edge dislocations, the screw $$\langle 1\,1\,0\rangle $$ dislocation and Σ5, Σ13, Σ19 and Σ25 tilt grain boundaries. He diffusivity as a function of distance from the dislocation core and grain boundaries was investigated for the temperature range 2300–3000 K. An enhancement in diffusivity was predicted within 20 Å of the dislocations or grain boundaries. Further investigation showed that He diffusion in the edge dislocations follows anisotropic behaviour along the dislocation core, suggesting that pipe diffusion occurs. Here, an Arrhenius plot of He diffusivity against the inverse of temperature was also presented and the activation energy calculated for each structure, as a function of distance from the dislocation or grain boundary.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Office of Nuclear Energy (NE)
OSTI Identifier:
1619425
Alternate Identifier(s):
OSTI ID: 1312575
Report Number(s):
LA-UR-16-22667
Journal ID: ISSN 0953-8984
Grant/Contract Number:  
AC52-06NA25396
Resource Type:
Published Article
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Name: Journal of Physics. Condensed Matter Journal Volume: 28 Journal Issue: 40; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Country of Publication:
United Kingdom
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Galvin, C. O. T., Cooper, M. W. D., Fossati, P. C. M., Stanek, C. R., Grimes, R. W., and Andersson, D. A. Pipe and grain boundary diffusion of He in UO 2. United Kingdom: N. p., 2016. Web. doi:10.1088/0953-8984/28/40/405002.
Galvin, C. O. T., Cooper, M. W. D., Fossati, P. C. M., Stanek, C. R., Grimes, R. W., & Andersson, D. A. Pipe and grain boundary diffusion of He in UO 2. United Kingdom. doi:10.1088/0953-8984/28/40/405002.
Galvin, C. O. T., Cooper, M. W. D., Fossati, P. C. M., Stanek, C. R., Grimes, R. W., and Andersson, D. A. Thu . "Pipe and grain boundary diffusion of He in UO 2". United Kingdom. doi:10.1088/0953-8984/28/40/405002.
@article{osti_1619425,
title = {Pipe and grain boundary diffusion of He in UO 2},
author = {Galvin, C. O. T. and Cooper, M. W. D. and Fossati, P. C. M. and Stanek, C. R. and Grimes, R. W. and Andersson, D. A.},
abstractNote = {Molecular dynamics simulations have been conducted to study the effects of dislocations and grain boundaries on He diffusion in $\text{U}{{\text{O}}_{2}}$ . Calculations were carried out for the {100}, {110} and {111} $\langle 1\,1\,0\rangle $ edge dislocations, the screw $\langle 1\,1\,0\rangle $ dislocation and Σ5, Σ13, Σ19 and Σ25 tilt grain boundaries. He diffusivity as a function of distance from the dislocation core and grain boundaries was investigated for the temperature range 2300–3000 K. An enhancement in diffusivity was predicted within 20 Å of the dislocations or grain boundaries. Further investigation showed that He diffusion in the edge dislocations follows anisotropic behaviour along the dislocation core, suggesting that pipe diffusion occurs. Here, an Arrhenius plot of He diffusivity against the inverse of temperature was also presented and the activation energy calculated for each structure, as a function of distance from the dislocation or grain boundary.},
doi = {10.1088/0953-8984/28/40/405002},
journal = {Journal of Physics. Condensed Matter},
number = 40,
volume = 28,
place = {United Kingdom},
year = {2016},
month = {8}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1088/0953-8984/28/40/405002

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Cited by: 3 works
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