Thermodynamically consistent derivation of chemical potential of a battery solid particle from the regular solution theory applied to LiFePO4
Autor: | Klemen Zelič, Tomaž Katrašnik |
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Rok vydání: | 2019 |
Předmět: |
0301 basic medicine
Phase transition Phase boundary Multidisciplinary Materials science lcsh:R Regular solution lcsh:Medicine Thermodynamics chemistry.chemical_element Electrolyte Enthalpy of mixing Surface energy 03 medical and health sciences 030104 developmental biology 0302 clinical medicine chemistry lcsh:Q Lithium lcsh:Science Functional dependency 030217 neurology & neurosurgery |
Zdroj: | Scientific Reports, Vol 9, Iss 1, Pp 1-13 (2019) |
ISSN: | 2045-2322 |
DOI: | 10.1038/s41598-019-38635-2 |
Popis: | The chemical potential of lithium in LixFePO4 active cathode nanoparticles and the surface free energy between LixFePO4 and electrolyte were determined with the novel thermodynamically consistent application of the regular solution theory. Innovative consideration of crystal anisotropy accounts for the consistent determination of the dependency of the chemical potential on the mechanistically derived enthalpy of mixing and the phase boundary gradient penalty. This enabled the analytic, thermodynamically consistent determination of the phase boundary thickness between LiFePO4 and FePO4, which is in good agreement with experimental observations. The obtained explicit functional dependency of the surface free energy on the lithium concentration enables adequate simulation of the initiation of the phase transition from FePO4 to LiFePO4 at the surface of active cathode particles. To validate the plausibility of the newly developed approaches, lithium intercalation into the LixFePO4 nanoparticles from electrolyte was modeled by solving the Cahn-Hilliard equation in a quasi-two-dimensional domain. |
Databáze: | OpenAIRE |
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