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José de San Martín, Argentina

Bozzolo G.,Argonne National Laboratory | Mosca H.O.,Gerencia de Investigaciones y Aplicaciones | Yacout A.M.,Argonne National Laboratory | Hofman G.L.,Argonne National Laboratory
Journal of Nuclear Materials | Year: 2010

Atomistic modeling using the BFS method for alloys is performed to study the formation of lanthanide-rich precipitates in U-Zr fuel and the segregation patterns of all constituents to the surface. Surface energies for all elements were computed and, together with the underlying concepts of the BFS method, the migration of lanthanides to the surface region in U-Zr fuels is explained. © 2010 Elsevier B.V. All rights reserved. Source


Bozzolo G.,Argonne National Laboratory | Hofman G.L.,Argonne National Laboratory | Yacout A.M.,Argonne National Laboratory | Mosca H.O.,Gerencia de Investigaciones y Aplicaciones
Journal of Nuclear Materials | Year: 2012

Redistribution of lanthanides fission products during irradiation and migration to the surface of U-Zr based metallic fuels is a concern due to their interaction with the cladding. The existing remedy for preventing this effect is the introduction of diffusion barriers on the cladding inner surface or by adding thermodynamically stable compound-forming elements to the fuel. Exploring this second option, in this work atomistic modeling with the Bozzolo-Ferrante-Smith (BFS) method for alloys is used to study the formation of lanthanide-rich precipitates in U-Zr fuel and the segregation patterns of all constituents to the surface. Surface energies for all elements were computed and, together with the underlying concepts of the computational methodology and large scale simulations, the migration of lanthanides to the surface region in U-Zr fuels is explained. The role of additions to the fuel such as In, Ga, and Tl for immobilization of lanthanides is discussed. © 2011 Elsevier B.V. All rights reserved. Source


Bozzolo G.,Argonne National Laboratory | Mosca H.O.,Gerencia de Investigaciones y Aplicaciones | Yacout A.M.,Argonne National Laboratory | Hofman G.L.,Argonne National Laboratory
Journal of Nuclear Materials | Year: 2011

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. © 2010 Elsevier B.V. All rights reserved. Source


Hofman G.L.,Argonne National Laboratory | Bozzolo G.,Argonne National Laboratory | Mosca H.O.,Gerencia de Investigaciones y Aplicaciones | Yacout A.M.,Argonne National Laboratory
Journal of Nuclear Materials | Year: 2011

Within the RERTR program, previous experimental and modeling studies identified Si as the alloying addition to the Al cladding responsible for inhibiting Al interdiffusion in the UMo fuel. However, difficulties with reprocessing have rendered this choice inappropriate, leading to the need to study alternative elements. In this work, we discuss the results of an atomistic modeling effort which allows for the systematic study of several possible alloying additions. Based on the behavior observed in the phase diagrams, beryllium or bismuth additions suggest themselves as possible options to replace Si. The results of temperature-dependent simulations using the Bozzolo-Ferrante-Smith (BFS) method for the energetics for varying concentrations of either element are shown, indicating that Be could have a substantial effect in stopping Al interdiffusion, while Bi does not. Details of the calculations and the dependence of the role of each alloying addition as a function of temperature and concentration (of beryllium or bismuth in Al) are shown. © 2010 Elsevier B.V. All rights reserved. Source

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