Abstract
The free energy of formation of bonaccordite (Ni2FeBO5) as a function of temperature has been calculated using a technique that combines first principles calculations with experimental free energies of formation of aqueous species. The results suggest that bonaccordite formation from aqueous metal ions (Ni2+ andFe3+) and boric acid is thermodynamically favorable at elevated temperature and pH that have been predicted to exist at the CRUD-clad interface in deposits thicker than 60 μm.
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