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P. P. Jacques, F. Lefebvre and C. Lemaignan, “Defor- mation-Corrosion Interactions for Zr Alloys during I- SCC Crack Initiation. Part I: Chemical Contributions,” Journal of Nuclear Materials, Vol. 264, No. 3, 1999, pp. 239-248. doi:10.1016/S0022-3115(98)00501-7

has been cited by the following article:

• TITLE: Atomistic Simulations of Formation of Elementary Zr-I Systems

  AUTHORS: Matthew L. Rossi, Christopher D. Taylor

  KEYWORDS: Nuclear Chemistry, Quantum Chemistry, Computational Modelling

  JOURNAL NAME: Open Journal of Physical Chemistry, Vol.1 No.3, November 25, 2011

  ABSTRACT: We report results of simulations on the formation of simple zirconium iodide molecules. Previous work by Wimmer et al. [1] explored the relationship between iodine and a zirconium surface. We investigate the reaction schemes through atomistic simulations to better understand the nature of Zr-I interactions through isolated molecules. The computed energy values of varying Zr-I systems suggests a strong binding mechanism between zirconium and iodine, and offer predictions of likely reaction products. The computed results predict condensation of volatile ZrI4 with ZrI2 to form Zr2I6