Ab initio screening of lithium diffusion rates in transition metal oxide cathodes for lithium ion batteries
Name
851468089-MIT.pdf
Description
Full printable version
Size
3.96 MB
Format
Adobe PDF
Checksum (MD5)
462fbf7f8e0ab44cf71ced4fb4cdc601
Author(s)
Moore, Charles J. (Charles Jacob)
Advisor(s)
Gerbrand Ceder.
Alternative Title
From the beginning screening of lithium diffusion rates in transition metal oxide cathodes for lithium ion batteries
Date Issued
2012
Publisher
Massachusetts Institute of Technology
Abstract
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.
Description
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).
Subjects
Materials Science and Engineering.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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