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

Author(s)
Doe, Robert E.; Persson, Kristin A.; Hautier, Geoffroy; Ceder, Gerbrand
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Abstract
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 with experiment. The driving force to form ternary Li–Bi–F intermediates is small. We also investigated the effect of particle size on the reaction voltage and find a potential decrease when nanoscale vs bulk Bi forms upon reacting BiF[subscript 3] with Li.
Date issued
2009-04
URI
http://hdl.handle.net/1721.1/52567
Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Journal
Electrochemical and Solid-State Letters
Publisher
The Electrochemical Society
Citation
Doe, Robert E. et al. “First Principles Study of the Li--Bi--F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium.” Electrochemical and Solid-State Letters 12.7 (2009): A125-A128. © 2009 The Electrochemical Society
Version: Final published version
ISSN
1099-0062
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