Analysing phase change of LiTi2(PO4)3 solid electrolyte material due to temperature variation

The NASICON-type lithium titanium phosphate (LTP) solid electrolyte is the most promising solid-state electrolyte because of its wide chemical window and excellent chemical stability. Despite its potential, the electronic conductivity of LTP remains too low for practical use; this hampers its commer...

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Bibliographic Details
Published in:MATEC web of conferences 2024-01, Vol.406, p.06006
Main Authors: Lisbon Maake, Shibiri, Beauty, Ngoepe, Phuti, Ledwaba, Raesibe
Format: Article
Language:English
Subjects:
Amorphous structure
Commercialization
Distribution functions
Dynamic structural analysis
Electrolytes
Lithium
Molecular dynamics
Radial distribution
Solid electrolytes
Stability
Temperature
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Summary:The NASICON-type lithium titanium phosphate (LTP) solid electrolyte is the most promising solid-state electrolyte because of its wide chemical window and excellent chemical stability. Despite its potential, the electronic conductivity of LTP remains too low for practical use; this hampers its commercialisation and further advancement of solid electrolyte technologies. As such, enhancing their electronic conductivity to improve stability and safety during cycling is imperative. In this study, molecular dynamics simulations under the NVE, NVT, NPT, and NST statistical ensembles, were performed using the DL_POLY code to investigate the thermodynamic and structural properties of the LiTi2(PO4)3 structure. Temperature variation calculations on the simulated LiTi2(PO4)3 structure revealed that the total energy increases with the increasing temperature under various ensembles. A transition from crystalline to amorphous state was observed between 2500 K and 2800 K under the NST ensemble. This transition corresponds with reported amorphous temperatures from the literature. The radial distribution functions of the simulated LiTi2(PO4)3 structure under the NST ensembles exhibit substantial peak broadening after 2500 K, which further confirms the successful amorphisation of the structure. These findings indicate that the NST is the most suitable ensemble to carry out atomistic simulation investigations for the LiTi2(PO4)3 structure at the nanoscale.
ISSN:2274-7214
2261-236X
DOI:10.1051/matecconf/202440606006