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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | en_US |
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The Electrochemical Society
2010
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| Online Access: | http://hdl.handle.net/1721.1/52567 |
| _version_ | 1826215290078232576 |
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| author | Doe, Robert E. Persson, Kristin A. Hautier, Geoffroy Ceder, Gerbrand |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Doe, Robert E. Persson, Kristin A. Hautier, Geoffroy Ceder, Gerbrand |
| author_sort | Doe, Robert E. |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T16:22:03Z |
| format | Article |
| id | mit-1721.1/52567 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T16:22:03Z |
| publishDate | 2010 |
| publisher | The Electrochemical Society |
| record_format | dspace |
| spelling | mit-1721.1/525672022-09-29T19:41:20Z First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium Doe, Robert E. Persson, Kristin A. Hautier, Geoffroy Ceder, Gerbrand Massachusetts Institute of Technology. Department of Materials Science and Engineering Ceder, Gerbrand Doe, Robert E. Persson, Kristin A. Hautier, Geoffroy Ceder, Gerbrand 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. Pittsburgh Supercomputing Center Intelligence Community Postdoctoral Research Fellowship Program (award no. HM1582-06- 1-2012) 2010-03-15T12:17:56Z 2010-03-15T12:17:56Z 2009-04 2009-03 Article http://purl.org/eprint/type/JournalArticle 1099-0062 http://hdl.handle.net/1721.1/52567 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 en_US http://dx.doi.org/10.1149/1.3117249 Electrochemical and Solid-State Letters Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf The Electrochemical Society author/dept web page |
| spellingShingle | Doe, Robert E. Persson, Kristin A. Hautier, Geoffroy Ceder, Gerbrand First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium |
| title | First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium |
| title_full | First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium |
| title_fullStr | First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium |
| title_full_unstemmed | First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium |
| title_short | First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium |
| title_sort | first principles study of the li bi f phase diagram and bismuth fluoride conversion reactions with lithium |
| url | http://hdl.handle.net/1721.1/52567 |
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