The U-Zr alloys proved to be very promising fuels for TRU-burning liquid metal fast breeder reactors. In the present study we perform density functional (KKR-ASA-CPA and EMTO-CPA) calculations of the ground state properties of ?-U-Zr alloys and compare their heats of formation with CALPHAD assessments. We also confirm the empirical hypothesis [1] of stabilization of the d-UZr2(C32) compound against the a-Zr (hcp) structure due to increase of Zr d-band occupancy by the addition of U to Zr. Analogy with stabilization of the ?-phase in Zr under compression is made. This work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Work at LLNL was funded by the Laboratory Directed Research and Development Program under project tracking code 12-SI-008.1. T. Ogawa, J.K. Gibson, R.G. Haire, M.M. Gensini, and M. Akabori, J. Nucl. Mater. 223 (1995) 67-71.

Ab initio study of U-Zr metallic nuclear fuels for fast breeder reactors

245th National Meeting (2013)

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