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Phase transitions in the LiNi0.5Mn0.5O2 system with temperature
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Hinuma, Yoyo | - |
dc.contributor.author | Meng, Ying S. | - |
dc.contributor.author | Kang, Kisuk | - |
dc.contributor.author | Ceder, Gerbrand | - |
dc.date.accessioned | 2020-04-25T08:26:30Z | - |
dc.date.available | 2020-04-25T08:26:30Z | - |
dc.date.created | 2020-03-20 | - |
dc.date.created | 2020-03-20 | - |
dc.date.issued | 2007-04 | - |
dc.identifier.citation | Chemistry of Materials, Vol.19 No.7, pp.1790-1800 | - |
dc.identifier.issn | 0897-4756 | - |
dc.identifier.other | 92970 | - |
dc.identifier.uri | https://hdl.handle.net/10371/165189 | - |
dc.description.abstract | We investigate the phase transformations of layered LiNi0.5Mn0.5O2 at finite temperature with a combined computational and experimental approach. The detailed changes in the ionic configurations with temperature are investigated by Monte Carlo simulations on the basis of a coupled cluster expansion that describes the dependence of the energy on the arrangement of Li+, Ni2+, and Mn4+ in the lithium layer and transition metal layer. First-principles energies in the GGA+U approximation were used to fit the Hamiltonian, as we find that GGA+U better represents magnetic interactions than standard GGA. The simulation results suggest two phase-transition temperatures at approximately 550 and 620 degrees C. Below the first phase-transition temperature, a structure with almost no Li/Ni disorder in the Li layer is energetically favorable. Between the two temperatures, a partially disordered flower structure with about 8-11% Li/Ni disorder is found. Above the second phase transition, a structure that is more disordered but still consistent with a root 3 x root 3 honeycomb model with 8-11% Li/Ni disorder is stable. The results from these simulations are corroborated with DSC, TEM, and XRD measurements on a recently synthesized LiNi0.5Mn0.5O2 with negligible Li/Ni disorder. | - |
dc.language | 영어 | - |
dc.publisher | American Chemical Society | - |
dc.title | Phase transitions in the LiNi0.5Mn0.5O2 system with temperature | - |
dc.type | Article | - |
dc.contributor.AlternativeAuthor | 강기석 | - |
dc.identifier.doi | 10.1021/cm062903i | - |
dc.citation.journaltitle | Chemistry of Materials | - |
dc.identifier.wosid | 000245208100035 | - |
dc.identifier.scopusid | 2-s2.0-34247252374 | - |
dc.citation.endpage | 1800 | - |
dc.citation.number | 7 | - |
dc.citation.startpage | 1790 | - |
dc.citation.volume | 19 | - |
dc.identifier.sci | 000245208100035 | - |
dc.description.isOpenAccess | N | - |
dc.contributor.affiliatedAuthor | Kang, Kisuk | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.subject.keywordPlus | LITHIUM INSERTION MATERIAL | - |
dc.subject.keywordPlus | ELECTROCHEMICAL PROPERTIES | - |
dc.subject.keywordPlus | LAYERED LINI0.5MN0.5O2 | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | 1ST PRINCIPLES | - |
dc.subject.keywordPlus | X-RAY | - |
dc.subject.keywordPlus | STABILITY | - |
dc.subject.keywordPlus | DIFFRACTION | - |
dc.subject.keywordPlus | NMR | - |
dc.subject.keywordPlus | LI | - |
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