Ab-initio simulation of novel solid electrolytes
Name
881817943-MIT.pdf
Description
Full printable version
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3.04 MB
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Adobe PDF
Checksum (MD5)
7a19d9e3b02ca1ccc891071a799a5739
Author(s)
Richards, William D. (William Davidson)
Advisor(s)
Gerbrand Ceder.
Date Issued
2014
Publisher
Massachusetts Institute of Technology
Abstract
All solid-state batteries may be a solution to some of the problems facing conventional organic electrolytes in Li and Na-ion batteries, but typically conductivities are very low. Reports of fast lithium conduction in Li 0GeP 2S1 2 (LGPS), with conductivity of 12 mS/cm at room temperature, have shown that Li -diffusion in solid electrolytes can match or exceed the liquid electrolytes in use today. I report results of ab-initio calculations on a related system of materials, Nai0 MP 2SI 2 (M = Ge, Si, Sn), which are predicted to have similar properties to LGPS as candidates for electrolytes in Na-ion batteries. I also derive methods to estimate the error associated with diffusion simulations, so that appropriate tradeoffs between computational time and simulation accuracy can be made. This is a key enabler of a high throughput computational search for new electrolyte materials.
Description
Thesis: S.M., Massachusetts Institute of Technology, Department of Materials Science and Engineering, 2014.
30
Cataloged from PDF version of thesis.
Includes bibliographical references (pages 41-43).
Subjects
Materials Science and Engineering.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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