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

Matthew L. Rossi, Christopher D. Taylor, Adri Ct van Duin

Research output: Contribution to journalLetterpeer-review

7 Scopus citations


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
Issue number1
StatePublished - Dec 1 2014

All Science Journal Classification (ASJC) codes

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


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