Elucidating the Impact of Mn-Fe Substitution on The Crystal Structure of LiMn(x)Fe(1-x)PO4 Solid Solutions: A Theoretical Study

This study generated crystallography information files (CIF) to synthesize LiMn(x)Fe(1-x)PO4 solid solutions, with the Mn to Fe substitution ratio (x) ranging from 0 to 1 in 0.1 increments, guided by Vegard’s law, utilizing crystallography software. The investigation focused on how this substitution...

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Bibliographic Details
Published inJournal of physics. Conference series Vol. 2857; no. 1; pp. 012001 - 12011
Main Authors Jaafar, Zahraa M., Jumah, Thamir Abdul-Jabbar, Mahmood, Natheer B.
Format Journal Article
LanguageEnglish
Published Bristol IOP Publishing 01.10.2024
Subjects
Crystal structure
Crystallography
Design optimization
Diffraction patterns
Electron density
Electrons
Impact analysis
Lattice parameters
LiMn(x)Fe(1-x)PO4
Materials substitution
Olivine
Software
Solid solutions
Solid state Batteries
Theoretical capacity
Unit cell
Vegard’s Law
X-ray diffraction
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Summary:This study generated crystallography information files (CIF) to synthesize LiMn(x)Fe(1-x)PO4 solid solutions, with the Mn to Fe substitution ratio (x) ranging from 0 to 1 in 0.1 increments, guided by Vegard’s law, utilizing crystallography software. The investigation focused on how this substitution influences key structural parameters and properties within the Mn-Fe Olivine system. Specifically, it examined variations in lattice parameters, unit cell volume, cell density, and Theoretical capacity attributable to the substitution factor. Furthermore, X-ray diffraction (XRD) patterns, predicted using mathematical models through the same software, provided insights into structural changes. Notably, the XRD analysis revealed a progressive shift in peak positions and an increase in peak intensities corresponding to the substitution level. These observations were linked to the altered lattice parameters resulting from the introduction of ions with varying ionic radii, and an enhanced electron density stemming from the increased presence of Fe. This comprehensive analysis underscores the significant impact of Mn-Fe replacement on the microstructural characteristics and electron density of the olivine system, offering valuable insights into material design and optimization in the context of energy storage materials.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/2857/1/012001