Ab-initio simulation of novel solid electrolytes

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.

Department dc:contributor.department

Massachusetts Institute of Technology. Department of Materials Science and Engineering.

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2014

Author dc:creator

• Richards, William D. (William Davidson)

Advisor dc:contributor.advisor

• Gerbrand Ceder.

• Materials Science and Engineering.

Statement dc:rights

• 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.

Licence dc:rights.uri

• http://dspace.mit.edu/handle/1721.1/7582

Language dc:language.iso

eng

Handle dc:identifier.uri

http://hdl.handle.net/1721.1/88398

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/88398