Estimating Free Energies of Formation of Titanate (M2Ti2O7) and Zirconate (M2Zr2O7) Pyrochlore Phases of Trivalent Lanthanides and Actinides
Joint Authors
Adams, Dean V.
Ragavan, Anpalaki J.
Source
Issue
Vol. 2011, Issue 2011 (31 Dec. 2011), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2011-08-18
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
A linear free energy relationship was developed to predict the Gibbs free energies of formation (ΔG0f,MvX, in kJ/mol) of crystalline titanate (M2Ti2O7) and zirconate (M2Zr2O2) pyrochlore families of trivalent lanthanides and actinides (M3+) from the Shannon-Prewitt radius of M3+ in a given coordination state (rM3+, in nm) and the nonsolvation contribution to the Gibbs free energy of formation of the aqueous M3+ (ΔG0n,M3+).
The linear free energy relationship for M2Ti2O7 is expressed as ΔG0f,MvX=0.084rM3++82.30ΔG0n,M3+−3640.
The linear free energy relationship for M2Zr2O7 is expressed as ΔG0f,MvX=0.083rM3++83.13ΔG0n,M3+−3920.
Estimated free energies were within 0.73 percent of those calculated from the first principles for M2Ti2O7 and within 0.50 percent for M2Zr2O7.
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.
American Psychological Association (APA)
Ragavan, Anpalaki J.& Adams, Dean V.. 2011. Estimating Free Energies of Formation of Titanate (M2Ti2O7) and Zirconate (M2Zr2O7) Pyrochlore Phases of Trivalent Lanthanides and Actinides. ISRN Materials Science،Vol. 2011, no. 2011, pp.1-8.
https://search.emarefa.net/detail/BIM-490010
Modern Language Association (MLA)
Ragavan, Anpalaki J.& Adams, Dean V.. Estimating Free Energies of Formation of Titanate (M2Ti2O7) and Zirconate (M2Zr2O7) Pyrochlore Phases of Trivalent Lanthanides and Actinides. ISRN Materials Science No. 2011 (2011), pp.1-8.
https://search.emarefa.net/detail/BIM-490010
American Medical Association (AMA)
Ragavan, Anpalaki J.& Adams, Dean V.. Estimating Free Energies of Formation of Titanate (M2Ti2O7) and Zirconate (M2Zr2O7) Pyrochlore Phases of Trivalent Lanthanides and Actinides. ISRN Materials Science. 2011. Vol. 2011, no. 2011, pp.1-8.
https://search.emarefa.net/detail/BIM-490010
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-490010