Work Description

Title: Linear correlations of Gibbs free energy for rare earth element oxide, hydroxide, chloride, fluoride, carbonate, and ferrite minerals and crystalline solids Open Access Deposited

http://creativecommons.org/licenses/by-nc/4.0/
Attribute Value
Abstract
  • Rare Earth Elements (REE) are critical minerals (metals) for the transition from fossil fuels to renewable and clean energy. Accurate thermodynamic properties of REE minerals and other crystalline solids are crucial for geochemical modeling of the solubility, speciation, and transport of REE in ore formation, extraction, chemical processing, and recycling processes. However, the Gibbs free energies of formation (ΔGof, REEX) for these solids from different sources vary by 10s kJ/mol. We applied the Sverjensky linear free energy relationship (LFER) to evaluate their internal consistency and predict the unavailable ΔGof of the REE solids. By considering both the effects of ionic radius size and corresponding aqueous ion properties, the Sverjensky LFER, ,REEXREEXREEXREEXREE,REEZZoofnGraGbβ++Δ−=Δ+ allows estimates with much accuracy and precision. Here, rREEZ+ represents the Shannon-Prewitt ionic radii (Å) of REEZ+, and ΔGon, REEZ+ denotes the non-solvation contribution to the ΔGof of the aqueous REEZ+ ion. X represents the remainder of the compounds. In this study, the parameters aREEX, bREEX, and βREEX were regressed from ΔGof compilations in the literature for 13 isostructural families. Based on these linear relationships, we recommend a set of internally consistent ΔGof, REEX for 119 end-members of REE oxides, hydroxides, chlorides, fluorides, carbonates, hydrous carbonates, and ferrites. These ΔGof, REEX are combined with experimental or predicted values of So, Vo, and Cpo from the literature and incorporated into a new SUPCRT database, which allows the calculations of thermodynamic properties to high P-T conditions (e.g., up to 1000 oC and 5 kb). The log Ksp of REE solid dissociation reactions were incorporated into a modified USGS program PHREEQC for calculations of speciation, solubility, and reactive transport. These thermodynamic databases will also be incorporated into the MINES database to be used together with the GEMS code package in the future.
Methodology
  • Linear correlations of Gibbs free energy
Description
  • We recommend a set of internally consistent ΔGof, REEX for 119 end-members of REE oxides, hydroxides, chlorides, fluorides, carbonates, hydrous carbonates, and ferrites. These ΔGof, REEX are combined with experimental or predicted values of So, Vo, and Cpo from the literature and incorporated into a new SUPCRT database, which allows the calculations of thermodynamic properties to high P-T conditions (e.g., up to 1000 oC and 5 kb). The log Ksp of REE solid dissociation reactions were incorporated into a modified USGS program PHREEQC for calculations of speciation, solubility, and reactive transport. These thermodynamic databases will also be incorporated into the MINES database to be used together with the GEMS code package in the future.
Creator
Depositor
Contact information
Citations to related material
Publisher
Resource type
Last modified
  • 05/08/2024
License
To Cite this Work:
Pan, R., Zhu, C. Linear correlations of Gibbs free energy for rare earth element oxide, hydroxide, chloride, fluoride, carbonate, and ferrite minerals and crystalline solids [Data set]. Indiana University - DataCORE.

Relationships

Files (Count: 1; Size: 2.23 MB)

Thumbnail Title Original Upload Last Modified File Size Access Actions
Manuscript_Ruiguang_Pan_GCA_Submission_05032024.pdf Manuscript_Ruiguang_Pan_GCA_Subm...4.pdf 2024-05-08 2024-05-08 2.23 MB Open Access

Download All Files

All files in this dataset will be included in the zip download.
Files can be downloaded individually in the "Files" panel above.

Best for data sets < 3 GB. Downloads all files plus metadata into a zip file.

Can’t use the file because of accessibility barriers? Contact us