A global view of the phase transitions of SnO2 in rechargeable batteries based on results of high throughput calculations
Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2015Permanent link to this record
http://hdl.handle.net/10754/584219
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Lithium, sodium and magnesium have attracted wide attention as potential ions for rechargeable batteries. The Materials Project database of high throughput first principles calculations is used to investigate the phase transitions of SnO2 during ion intercalation and extraction. Various intermediate phases are predicted to be formed during the first intercalation, whereas in later cycles other intermediate phases are encountered. The volume expansions after intercalation and extraction are analyzed. We show that different lithium and sodium oxide products found in recent experiments are due to different oxygen chemical potentials.Citation
A global view of the phase transitions of SnO2 in rechargeable batteries based on results of high throughput calculations 2015, 3 (38):19483 J. Mater. Chem. APublisher
Royal Society of Chemistry (RSC)Journal
J. Mater. Chem. AAdditional Links
http://xlink.rsc.org/?DOI=C5TA03521Jae974a485f413a2113503eed53cd6c53
10.1039/C5TA03521J