Ab initio screening of lithium diffusion rates in transition metal oxide cathodes for lithium ion batteries
Thesis (S.M.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2012.
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| Format: | Thesis |
| Language: | eng |
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Massachusetts Institute of Technology
2013
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| Online Access: | http://hdl.handle.net/1721.1/79562 |
| _version_ | 1811075550295359488 |
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| author | Moore, Charles J. (Charles Jacob) |
| author2 | Gerbrand Ceder. |
| author_facet | Gerbrand Ceder. Moore, Charles J. (Charles Jacob) |
| author_sort | Moore, Charles J. (Charles Jacob) |
| collection | MIT |
| description | Thesis (S.M.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2012. |
| first_indexed | 2024-09-23T10:07:53Z |
| format | Thesis |
| id | mit-1721.1/79562 |
| institution | Massachusetts Institute of Technology |
| language | eng |
| last_indexed | 2024-09-23T10:07:53Z |
| publishDate | 2013 |
| publisher | Massachusetts Institute of Technology |
| record_format | dspace |
| spelling | mit-1721.1/795622019-04-11T11:11:41Z Ab initio screening of lithium diffusion rates in transition metal oxide cathodes for lithium ion batteries From the beginning screening of lithium diffusion rates in transition metal oxide cathodes for lithium ion batteries Moore, Charles J. (Charles Jacob) Gerbrand Ceder. Massachusetts Institute of Technology. Dept. of Materials Science and Engineering. Massachusetts Institute of Technology. Dept. of Materials Science and Engineering. Materials Science and Engineering. Thesis (S.M.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2012. Cataloged from PDF version of thesis. Includes bibliographical references (p. 57-62). A screening metric for diffusion limitations in lithium ion battery cathodes is derived using transition state theory and common materials properties. The metric relies on net activation barrier for lithium diffusion. Several cathode materials are screened using this approach: [beta]'-LiFePO4, hexagonal LiMnBO3, monoclinic LiMnBO3, Li 3Mn(CO3)(PO4), and Li9V3 (P2O7)3(PO4) 2. The activation barriers for the materials are determined using a combined approach. First, an empirical potential model is used to identify the lithium diffusion topology. Second, density functional theory is used to determine migration barriers. The accuracy of the empirical potential diffusion topologies, the density functional theory migration barriers, and the overall screening metric are compared against experimental evidence to validate the methodology. The accuracy of the empirical potential model is also evaluated against the density functional theory migration barriers. by Charles J. Moore. S.M. 2013-07-10T14:54:50Z 2013-07-10T14:54:50Z 2012 2012 Thesis http://hdl.handle.net/1721.1/79562 851468089 eng M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission. http://dspace.mit.edu/handle/1721.1/7582 62 p. application/pdf Massachusetts Institute of Technology |
| spellingShingle | Materials Science and Engineering. Moore, Charles J. (Charles Jacob) Ab initio screening of lithium diffusion rates in transition metal oxide cathodes for lithium ion batteries |
| title | Ab initio screening of lithium diffusion rates in transition metal oxide cathodes for lithium ion batteries |
| title_full | Ab initio screening of lithium diffusion rates in transition metal oxide cathodes for lithium ion batteries |
| title_fullStr | Ab initio screening of lithium diffusion rates in transition metal oxide cathodes for lithium ion batteries |
| title_full_unstemmed | Ab initio screening of lithium diffusion rates in transition metal oxide cathodes for lithium ion batteries |
| title_short | Ab initio screening of lithium diffusion rates in transition metal oxide cathodes for lithium ion batteries |
| title_sort | ab initio screening of lithium diffusion rates in transition metal oxide cathodes for lithium ion batteries |
| topic | Materials Science and Engineering. |
| url | http://hdl.handle.net/1721.1/79562 |
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