First principles calculations predict stable 50 nm nickel ferrite particles in PWR coolant

Abstract Thermodynamic calculations that combine experimental data with the results of first principles calculations yield negative free energies for {1 1 1} surfaces of nickel ferrite for the temperature, pressure and ion concentrations typical of Pressurized Light Water Reactor (PWR) coolant. When combined with a positive bulk free energy of formation, the negative surface energies predict that thermodynamically-stable octahedral nickel ferrite particles with diameters of ∼50 nm should be present in PWR coolant during operation. These particles would not be removed by mixed bed demineralizers and would be below the filter pore sizes typically used in Chemical and Volume Control Systems. The calculations also predict that these particles are not thermodynamically stable in coolant under ambient conditions. Based on these results it is proposed that solvated nickel ferrite particles, which are predicted to be stable and likely long-lived in PWR primary coolant, contribute to the nucleation of metal oxide scale on PWR fuel rod cladding and that conventional methods for purifying the primary coolant may be ineffective in removing these species.