Estimating Free Energies of Formation of Titanate () and Zirconate () Pyrochlore Phases of Trivalent Lanthanides and Actinides

  • Ragavan A
  • Adams D
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Abstract

A linear free energy relationship was developed to predict the Gibbs free energies of formation (, in kJ/mol) of crystalline titanate (M 2 Ti 2 O 7 ) and zirconate (M 2 Zr 2 O 2 ) pyrochlore families of trivalent lanthanides and actinides (M 3+ ) from the Shannon-Prewitt radius of M 3+ in a given coordination state (, in nm) and the nonsolvation contribution to the Gibbs free energy of formation of the aqueous M 3+ (). The linear free energy relationship for M 2 Ti 2 O 7 is expressed as . The linear free energy relationship for M 2 Zr 2 O 7 is expressed as . Estimated free energies were within 0.73 percent of those calculated from the first principles for M 2 Ti 2 O 7 and within 0.50 percent for M 2 Zr 2 O 7 . Entropies of formation were estimated from constituent oxides (J/mol), based on an empirical parameter defined as the difference between the measured entropies of formation of the oxides and the measured entropies of formation of the aqueous cation.

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Ragavan, A. J., & Adams, D. V. (2011). Estimating Free Energies of Formation of Titanate () and Zirconate () Pyrochlore Phases of Trivalent Lanthanides and Actinides. ISRN Materials Science, 2011, 1–8. https://doi.org/10.5402/2011/680785

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