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Ab initio calculations on Li-ion migration in Li2FeSiO 4 cathode material with a P21 symmetry structure

Journal Article


Abstract


  • We have systematically investigated the diffusion mechanism of Li ions in Li2FeSiO4 and its delithiated product LiFeSiO4 based on the P21 symmetry using the first principle method. Calculations on the energy barriers for possible spatial hopping pathways predicted that the activation barriers along the [101] direction and Li ion layer in the ac plane are relatively low, which can ensure the facile lithium diffusion along those directions. The results indicate that Li 2FeSiO4 with the P21 symmetry is an ionic conductor for Li ions with two-dimensional diffusion. © 2011 American Institute of Physics.

UOW Authors


  •   Wang, Guoxiu (external author)

Publication Date


  • 2011

Citation


  • Su, D., Ahn, H., & Wang, G. (2011). Ab initio calculations on Li-ion migration in Li2FeSiO 4 cathode material with a P21 symmetry structure. Applied Physics Letters, 99(14). doi:10.1063/1.3645617

Scopus Eid


  • 2-s2.0-80053940123

Volume


  • 99

Issue


  • 14

Abstract


  • We have systematically investigated the diffusion mechanism of Li ions in Li2FeSiO4 and its delithiated product LiFeSiO4 based on the P21 symmetry using the first principle method. Calculations on the energy barriers for possible spatial hopping pathways predicted that the activation barriers along the [101] direction and Li ion layer in the ac plane are relatively low, which can ensure the facile lithium diffusion along those directions. The results indicate that Li 2FeSiO4 with the P21 symmetry is an ionic conductor for Li ions with two-dimensional diffusion. © 2011 American Institute of Physics.

UOW Authors


  •   Wang, Guoxiu (external author)

Publication Date


  • 2011

Citation


  • Su, D., Ahn, H., & Wang, G. (2011). Ab initio calculations on Li-ion migration in Li2FeSiO 4 cathode material with a P21 symmetry structure. Applied Physics Letters, 99(14). doi:10.1063/1.3645617

Scopus Eid


  • 2-s2.0-80053940123

Volume


  • 99

Issue


  • 14