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A serious concern in the safety and economy of a pressurized water nuclearreactor is related to the accumulation of boron inside the metal oxide (mostlyNiFe${}_{2}$O${}_{4}$ spinel) deposits on the upper regions of the fuel rods.Boron, being a potent neutron absorber, can alter the neutron flux causinganomalous shifts and fluctuations in the power output of the reactor core. Thisphenomenon reduces the operational flexibility of the plant and may force thedown-rating of the reactor. In this work an innovative approach is used tocombine first-principles calculations with thermodynamic data to evaluate thepossibility of B incorporation into the crystal structure ofNiFe${}_{2}$O${}_{4}$, under conditions typical to operating nuclearpressurized water nuclear reactors. Analyses of temperature and pH dependenceof the defect formation energies indicate that B can accumulate inNiFe${}_{2}$O${}_{4}$ as an interstitial impurity and may therefore be a majorcontributor to the anomalous axial power shift observed in nuclear reactors.This computational approach is quite general and applicable to a large varietyof solids in equilibrium with aqueous solutions.

Theoretical assessment of boron incorporation in nickel ferrite under conditions of operating nuclear pressurized water reactors (PWRs)