TY - JOUR
T1 - Reduced yield stress for zirconium exposed to iodine
T2 - reactive force field simulation
AU - Rossi, Matthew L.
AU - Taylor, Christopher D.
AU - van Duin, Adri Ct
N1 - Funding Information:
This research was performed at Los Alamos National Laboratory and was supported by the Consortium for Advanced Simulation of Light Water Reactors (www.casl.gov), an Energy Innovation Hub (http://www.energy.gov/hubs) for Modeling and Simulation of Nuclear Reactors under U.S. Department of Energy Contract No. DE-AC05-00OR22725. The Los Alamos National Security LLC for the National Nuclear Security Administration of the U.S. Department of Energy under contract DE-AC52-06NA25396. The authors would like to acknowledge Robert Montgomery (PNNL) for his valuable input.
Publisher Copyright:
© 2014, Rossi et al.; licensee Springer.
PY - 2014/12/1
Y1 - 2014/12/1
N2 - 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. We show 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.
AB - 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. We show 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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U2 - 10.1186/s40323-014-0019-z
DO - 10.1186/s40323-014-0019-z
M3 - Letter
AN - SCOPUS:84977957593
SN - 2213-7467
VL - 1
JO - Advanced Modeling and Simulation in Engineering Sciences
JF - Advanced Modeling and Simulation in Engineering Sciences
IS - 1
M1 - 19
ER -