Particle-size and morphology dependence of the preferred interface orientation in LiFePO4 nano-particles

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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.issued2014
dc.departmentHitit Üniversitesi, Mühendislik Fakültesi, Metalurji ve Malzeme Mühendisliği Bölümü
dc.description.abstractWe gain new insights into the equilibrium properties and potential two-phase lithiation mechanisms in LiFePO4 nano-particles by conducting a first-principles investigation of the anisotropic chemical interfacial energy landscape in LiFePO4. The chemical interfacial energy per unit area along the ac plane is found to be remarkably low (7 mJ m-2) with respect to the bc (115 mJ m-2) and ab (95 mJ m-2) chemical interfacial energies. Because chemical interfacial energy and coherency strain energy have different anisotropies, the thermodynamically stable interface orientation is shown to depend both on the particle size and on the particle morphology. In particular, ac interfaces are favored for isotropic particles below 40 nm. This indicates that, if experimentally-relevant nano-particles were to (de)lithiate under a thermodynamic two-phase mechanism, the resulting front would be orientated along the ac plane, and not along the bc plane as is assumed in most lithiation models in the literature. © the Partner Organisations 2014.
dc.identifier.citationAbdellahi, A., Akyildiz, O., Malik, R., Thornton, K., & Ceder, G. (2014). Particle-size and morphology dependence of the preferred interface orientation in LiFePO 4 nano-particles. Journal of Materials Chemistry A, 2(37), 15437-15447.
dc.identifier.doi10.1039/c4ta02935f
dc.identifier.endpage15447en_US
dc.identifier.issn2050-7488
dc.identifier.issue37en_US
dc.identifier.scopusqualityQ1
dc.identifier.startpage15437en_US
dc.identifier.urihttps://doi.org/10.1039/c4ta02935f
dc.identifier.urihttps://hdl.handle.net/11491/1806
dc.identifier.volume2en_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.titleParticle-size and morphology dependence of the preferred interface orientation in LiFePO4 nano-particles
dc.typeArticle

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