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We used a thermodynamics-informed first principles scheme, to calculate thetemperature-dependent surface energies of nickel oxide (NiO) and nickel ferrite(NiFe2O4), two compounds that are known to deposit on the fuel rods in nuclearpressurized water reactors (PWR). These calculations predict a negative surfacefree energy for nickel ferrite when formed from ions in solution under PWRconditions of temperature, pressure and species concentration. Under theseconditions the thermodynamics of bulk nickel ferrite yields a positive changein free energy for formation of the solid from dissolved ions. These resultsand their analysis in terms of classical nucleation theory have suggested a newfundamental relation - the reflected nucleation curve - that reveals apreviously unrecognized aspect of the theory of phase stability. Thesecalculations also suggest the presence of stable octahedral nickel ferriteclusters in PWR coolant that would not be observed in the coolant outside ofservice conditions, and that are not removed by the combination of filtrationand capture of solvated ions currently used to purify the PWR coolant.

Reflecting (on) the Nucleation Curve: Negative Surface Energy Stabilizes Nickel Ferrite Nano-Particles in Nuclear Reactor Coolant