First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium

First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium

First principles calculations have been used to explore the Li–Bi–F ternary phase diagram. Our results confirm the thermodynamic stability of previously observed phases and find no new phases in this system. Electrochemical voltage profiles for the reaction of Li and BiF3 are in reasonable agreement...

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Bibliographic Details
Main Authors: Doe, Robert E., Persson, Kristin A., Hautier, Geoffroy, Ceder, Gerbrand
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering
Format: Article
Language:en_US
Published: The Electrochemical Society 2010
Online Access:http://hdl.handle.net/1721.1/52567

Internet

http://hdl.handle.net/1721.1/52567

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