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"Atomistic modeling of the interaction of cladding elements (Fe, Ni, Cr) with U-Zr fuel"
G. Bozzolo, H.O. Mosca, A.M. Yacout and G.L. Hofman
Proc. of the "NuMat 2010 Conference", Karlsruhe, Germany, October 4-7, 2010.
J. Nucl. Mater. 414(2) (2011) 101-108
Atomistic simulations of U-Zr fuel and its interaction with Fe, Ni, and Cr using the BFS method for alloys are presented. Results for the γU-βZr solid solution are discussed, including the behavior of the lattice parameter and coefficient of thermal expansion as a function of concentration and temperature. Output from these calculations is used to study the surface structure of γU-βZr for different crystallographic orientations, determining the concentration profiles, surface energy, and segregation behavior. The analysis is completed with simulations of the deposition of Fe, Ni and Cr on U-Zr substrates with varying Zr concentration. All results are discussed and interpreted by means of the concepts of strain and chemical energy underlying the BFS method, thus obtaining a simple explanation for the observed Zr segregation and its influence in allowing for cladding elements diffusion into the U-Zr fuel.
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