Ab-initio simulation of novel solid electrolytes
Thesis: S.M., Massachusetts Institute of Technology, Department of Materials Science and Engineering, 2014.
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| Format: | Thesis |
| Language: | eng |
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Massachusetts Institute of Technology
2014
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| Online Access: | http://hdl.handle.net/1721.1/88398 |
| _version_ | 1826211289964216320 |
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| author | Richards, William D. (William Davidson) |
| author2 | Gerbrand Ceder. |
| author_facet | Gerbrand Ceder. Richards, William D. (William Davidson) |
| author_sort | Richards, William D. (William Davidson) |
| collection | MIT |
| description | Thesis: S.M., Massachusetts Institute of Technology, Department of Materials Science and Engineering, 2014. |
| first_indexed | 2024-09-23T15:03:34Z |
| format | Thesis |
| id | mit-1721.1/88398 |
| institution | Massachusetts Institute of Technology |
| language | eng |
| last_indexed | 2024-09-23T15:03:34Z |
| publishDate | 2014 |
| publisher | Massachusetts Institute of Technology |
| record_format | dspace |
| spelling | mit-1721.1/883982019-04-11T12:32:01Z Ab-initio simulation of novel solid electrolytes Richards, William D. (William Davidson) Gerbrand Ceder. Massachusetts Institute of Technology. Department of Materials Science and Engineering. Massachusetts Institute of Technology. Department of Materials Science and Engineering. Materials Science and Engineering. 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). 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. by William D. Richards. S.M. 2014-07-11T21:08:54Z 2014-07-11T21:08:54Z 2014 2014 Thesis http://hdl.handle.net/1721.1/88398 881817943 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 43 pages application/pdf Massachusetts Institute of Technology |
| spellingShingle | Materials Science and Engineering. Richards, William D. (William Davidson) Ab-initio simulation of novel solid electrolytes |
| title | Ab-initio simulation of novel solid electrolytes |
| title_full | Ab-initio simulation of novel solid electrolytes |
| title_fullStr | Ab-initio simulation of novel solid electrolytes |
| title_full_unstemmed | Ab-initio simulation of novel solid electrolytes |
| title_short | Ab-initio simulation of novel solid electrolytes |
| title_sort | ab initio simulation of novel solid electrolytes |
| topic | Materials Science and Engineering. |
| url | http://hdl.handle.net/1721.1/88398 |
| work_keys_str_mv | AT richardswilliamdwilliamdavidson abinitiosimulationofnovelsolidelectrolytes |