The thermodynamic stability of intermediate solid solutions in LiFePO4 nanoparticles

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dc.authorid0000-0002-0081-1642
dc.authorid0000-0002-1227-5293
dc.contributor.authorAbdellahi, Aziz
dc.contributor.authorAkyıldız, Öncü
dc.contributor.authorMalik, Rahul
dc.contributor.authorThornton, Katsuyo
dc.contributor.authorCeder, Gerbrand
dc.date.accessioned2019-05-13T09:07:27Z
dc.date.available2019-05-13T09:07:27Z
dc.date.issued2016
dc.departmentHitit Üniversitesi, Mühendislik Fakültesi, Metalurji ve Malzeme Mühendisliği Bölümü
dc.description.abstractTheoretical predictions from first principles and recent advances in in situ electrochemical characterization techniques have confirmed the presence of solid-solution states during electrochemical (de)lithiation of LiFePO4 nanoparticles. Surprisingly, however, such thermodynamically unfavorable solid solution states have been observed at rates as low as 0.1C. Given the high diffusivity of Li in LiFePO4 and the thermodynamic instability of homogeneous solid solution states, spinodal decomposition to a thermodynamically favorable two-phase state is expected to occur on time scales as rapid as 1-100 ms. In this paper, we resolve this apparent paradox by demonstrating that, given the symmetry of the low-energy solid-solution Li/Va orderings and the 1D character of Li diffusion, spinodal decomposition from a solid solution preferentially leads to the formation of a diffuse ac interface with a large intermediate solid-solution region, as opposed to the commonly assumed bc interface. Our first principles predictions not only rationalize the persistence of solid-solution states at low-to-moderate C-rates in high-rate LiFePO4 electrodes, but also explain the observations of large intermediate solid-solution regions at an ac interface in single LixFePO4 particles quenched from a high-temperature solid solution. © The Royal Society of Chemistry 2016.
dc.identifier.citationAbdellahi, A., Akyildiz, O., Malik, R., Thornton, K., & Ceder, G. (2016). The thermodynamic stability of intermediate solid solutions in LiFePO 4 nanoparticles. Journal of Materials Chemistry A, 4(15), 5436-5447.
dc.identifier.doi10.1039/c5ta10498j
dc.identifier.endpage5447en_US
dc.identifier.issn2050-7488
dc.identifier.issue15en_US
dc.identifier.scopusqualityQ1
dc.identifier.startpage5436en_US
dc.identifier.urihttps://doi.org/10.1039/c5ta10498j
dc.identifier.urihttps://hdl.handle.net/11491/1805
dc.identifier.volume4en_US
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.relation.ispartofJournal of Materials Chemistry A
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subject[Belirlenecek]en_US
dc.titleThe thermodynamic stability of intermediate solid solutions in LiFePO4 nanoparticles
dc.typeArticle

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