Reduced yield stress for zirconium exposed to iodine: Reactive force field simulation

Rossi, Matthew L.; Taylor, Christopher D.; van Duin, Adri C. T.

doi:10.1186/s40323-014-0019-z

Title: Reduced yield stress for zirconium exposed to iodine: Reactive force field simulation

Journal Article · Tue Nov 04 00:00:00 EST 2014 · Advanced Modeling and Simulation in Engineering Sciences

DOI:https://doi.org/10.1186/s40323-014-0019-z· OSTI ID:1221993

Rossi, Matthew L. ^[1]; Taylor, Christopher D. ^[2]; van Duin, Adri C. T. ^[3]

Nuclear Regulatory Commission, Rockville, MD (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Ohio State Univ., Columbus, OH (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Pennsylvania State Univ., University Park, PA (United States)

Iodine-induced stress-corrosion cracking (ISCC), a known failure mode for nuclear fuel cladding, occurs when iodine generated during the irradiation of a nuclear fuel pellet escapes the pellet through diffusion or thermal cracking and chemically interacts with the inner surface of the clad material, inducing a subsequent effect on the cladding’s resistance to mechanical stress. To complement experimental investigations of ISCC, a reactive force field (ReaxFF) compatible with the Zr-I chemical and materials systems has been developed and applied to simulate the impact of iodine exposure on the mechanical strength of the material. The study shows that the material’s resistance to stress (as captured by the yield stress of a high-energy grain boundary) is related to the surface coverage of iodine, with the implication that ISCC is the result of adsorption-enhanced decohesion.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1221993

Journal Information:: Advanced Modeling and Simulation in Engineering Sciences, Vol. 1, Issue 1; ISSN 2213-7467

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

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11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS
zirconium
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Title: Reduced yield stress for zirconium exposed to iodine: Reactive force field simulation

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References (25)

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