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DFT Study on the Li Mobility in Li-Ion-Based Solid-State Electrolytes

Published online by Cambridge University Press:  01 June 2017

Md Shafiqul Islam ,
Paul Simanjuntak ,
Saibal Mitra  and
Ridwan Sakidja
Md Shafiqul Islam*
Affiliation:
Department of Physics, Astronomy, and Materials Science, Missouri State University, 901 South National Avenue, Springfield, MO65897, USA.
Paul Simanjuntak
Affiliation:
Department of Physics, Astronomy, and Materials Science, Missouri State University, 901 South National Avenue, Springfield, MO65897, USA.
Saibal Mitra
Affiliation:
Department of Physics, Astronomy, and Materials Science, Missouri State University, 901 South National Avenue, Springfield, MO65897, USA.
Ridwan Sakidja
Affiliation:
Department of Physics, Astronomy, and Materials Science, Missouri State University, 901 South National Avenue, Springfield, MO65897, USA.
*
*(Email: [email protected])
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Abstract

We have investigated the diffusion mechanisms of Li-ion in amorphous lithium phosphite (LiPO3) with the addition of sulphur. By applying the nudge elastic band (NEB)1 method in crystal LiPO3 and Li3PO4, we have confirmed the ease in diffusion pathways for Li ions in LiPO3 which is quite consistent with the previous theoretical finding. From our diffusion study in 0.5 Li2O- 0.5 P2O5 and 0.4 Li2SO4 –0.6 (Li2O-P2O5) melts above 3000K investigated with ab-initio molecular dynamics (AIMD) has been confirmed by experiments at lower temperatures, we have demonstrated the benefit of S addition in increasing the Li+ mobility. We have also found that the Li2SO4 addition into the glass result in a characteristic shift in Li-ion vibration to a lower vibrational frequency. In addition, the presence of oxygen surrounding the diffusion pathways appears to be essential in assisting the Li+ mobility in both crystalline and amorphous structures.

Keywords

diffusionenergy storageLi
Type
Articles
Information
MRS Advances , Volume 2 , Issue 54: Energy Storage and Conversion , 2017 , pp. 3277 - 3282
Copyright
Copyright © Materials Research Society 2017 

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References

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