Experimental and computational findings were used in the development of a thermodynamic database containing 8 major FPs and their associated silicide phases.

First principles density functional theory calculations complemented the experimental effort to understand FP behavior. Samples were characterized for FP solubility and secondary phase formation using electron microscopy, energy dispersive spectroscopy, and x-ray diffraction. A diffusion couple of a 1:1 Mo:Zr alloy and U3Si2 was heated to 1200 ☌ in order to consider the impacts of multiple FPs on the stability and structure of the fuel. Elemental Ce, Mo, Y, or Zr more » were used to individually dope U3Si2 at a concentration of 5 wt% FP. U3Si2 was doped with individual FPs to explore U-Si-FP interactions and phase equilibria that may impact the performance of the ATF during irradiation. The interactions of FPs and U3Si2 have had relatively little study until now and require experimental and computational examination.

In order to fully assess its suitability and performance as a fuel, the impact of fission products (FPs) on the stability and performance of U3Si2 must be investigated. « lessĭue to its high thermal conductivity and uranium density, U3Si2 has been considered as a candidate for use as an accident tolerant fuel (ATF). Since this oxidation potential is nearly 1.8 V, the oxidation adds about 80 kcal/mol to the reaction. However, both uranium atoms are oxidized from U(III) to U(IV) in the first step of the net reaction. While examining the variable-temperature from two hydroxide ligands at first glance seems thermodynamically unreasonable since, in the first step of the reaction, an O-H bond of 119 kcal/mol is broken and a U-H bond of nearly 60-80 kcal/mol is formed. Since the net transformation involves elimination of hydrogen along with oxidation of the uranium metallocene from U(III) to U(IV), the reaction is an oxidative elimination. This paper describes the unprecedented thermal decomposition reaction of a dimeric metal hydroxide shown in an equation.

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