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

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.
 [1] ;  [2] ;  [3]
  1. Nuclear Regulatory Commission, Rockville, MD (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Ohio State Univ., Columbus, OH (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  3. Pennsylvania State Univ., University Park, PA (United States)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Advanced Modeling and Simulation in Engineering Sciences
Additional Journal Information:
Journal Volume: 1; Journal Issue: 1; Journal ID: ISSN 2213-7467
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
Country of Publication:
United States
zirconium; iodine; stress corrosion cracking; failure; molecular dynamics; simulation; reactive force field; grain boundary