Reduced yield stress for zirconium exposed to iodine

reactive force field simulation

Matthew L. Rossi, Christopher D. Taylor, Adri Van Duin

Research output: Contribution to journalLetter

4 Citations (Scopus)

Abstract

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.

Original languageEnglish (US)
Article number19
JournalAdvanced Modeling and Simulation in Engineering Sciences
Volume1
Issue number1
DOIs
StatePublished - Dec 1 2014

Fingerprint

Yield Stress
Force Field
Cracking
Iodine
Zirconium
Yield stress
Corrosion
Stress corrosion cracking
Nuclear fuel cladding
Nuclear fuel pellets
Simulation
Mechanical Stress
Grain Boundary
Failure Mode
Experimental Investigation
Adsorption
Irradiation
Failure modes
Strength of materials
High Energy

All Science Journal Classification (ASJC) codes

  • Modeling and Simulation
  • Engineering (miscellaneous)
  • Computer Science Applications
  • Applied Mathematics

Cite this

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abstract = "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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Reduced yield stress for zirconium exposed to iodine : reactive force field simulation. / Rossi, Matthew L.; Taylor, Christopher D.; Van Duin, Adri.

In: Advanced Modeling and Simulation in Engineering Sciences, Vol. 1, No. 1, 19, 01.12.2014.

Research output: Contribution to journalLetter

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

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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