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Ab initio calculations on Li-ion migration in Li2FeSiO4 cathode material with a P21 symmetry structure
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10.1063/1.3645617
/content/aip/journal/apl/99/14/10.1063/1.3645617
http://aip.metastore.ingenta.com/content/aip/journal/apl/99/14/10.1063/1.3645617
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(Color) Li-vacancy migration pathways in the (a) Li2FeSiO4 and (b) LiFeSiO4 structure. The red balls represent oxygen. Different migration Li ions marked by number and position. The other purple balls represent Li ions, which are static during the migration. The yellow and blue tetrahedrons represent the SiO4 and FeO4, respectively.

Image of FIG. 2.
FIG. 2.

(Color) Calculated migration energies for Li-vacancy migration in the lithiated Li2FeSiO4 system along different pathways: (a) pathway A, (b) pathway B, (c) pathway C1, and (d) pathway C2. The insets are corresponding local structures marked in the curved trajectory between Li sites. The red, purple, yellow, and blue balls represent oxygen, Li ion, silicon, and iron, respectively.

Image of FIG. 3.
FIG. 3.

(Color) Calculated migration energies for Li-vacancy migration in the delithiated LiFeSiO4 system along different pathways: (a) pathway A', (b) pathway B', and (c) pathway C'. The insets are corresponding local structures marked in the curved trajectory between Li sites. The red, purple, yellow, and blue balls represent oxygen, Li ion, silicon, and iron, respectively.

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/content/aip/journal/apl/99/14/10.1063/1.3645617
2011-10-05
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio calculations on Li-ion migration in Li2FeSiO4 cathode material with a P21 symmetry structure
http://aip.metastore.ingenta.com/content/aip/journal/apl/99/14/10.1063/1.3645617
10.1063/1.3645617
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