Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.5033460
Title: Research Update: Ca doping effect on the Li-ion conductivity in NASICON-type solid electrolyte LiZr2(PO4)3: A first-principles molecular dynamics study
Authors: Noda, Y
Nakano, K
Otake, M
Kobayashi, R
Kotobuki, M 
Lu, L 
Nakayama, M
Keywords: Activation energy
Calcium
Density functional theory
Distribution functions
Ions
Lithium
Molecular dynamics
Potentiometric sensors
Solid electrolytes
Trapped ions
Zirconium compounds
Ca substitution
Chemical compositions
Content dependent
Displacement function
First principles molecular dynamics
Li ion conductivities
Molecular dynamics simulations
Radial distribution functions
Lithium compounds
Issue Date: 2018
Citation: Noda, Y, Nakano, K, Otake, M, Kobayashi, R, Kotobuki, M, Lu, L, Nakayama, M (2018). Research Update: Ca doping effect on the Li-ion conductivity in NASICON-type solid electrolyte LiZr2(PO4)3: A first-principles molecular dynamics study. APL Materials 6 (6) : 60702. ScholarBank@NUS Repository. https://doi.org/10.1063/1.5033460
Rights: Attribution 4.0 International
Abstract: In this work, we used a density functional theory-based molecular dynamics simulation to investigate the Ca content-dependent Li-ion conductivity of NASICON-type Li1+2xCaxZr2-x(PO4)3 (LCZP) solid electrolytes (0.063 ? x ? 0.375) which exhibit a Li-excess chemical composition. The LCZP systems show a higher room temperature Li-ion conductivity and a lower activation energy than pristine LiZr2(PO4)3 (LZP), and the tendencies of those properties agree with the experimental results. In addition, the Li-ion conduction mechanisms in LCZP were clarified by analyzing the radial distribution functions and site displacement functions obtained from our molecular dynamics simulations. For minimal Ca substitution for LZP, the Li-ion conductivity is enhanced because of the creation of interstitial Li ions by Ca doping in the LCZP systems; the frequency of collisions with Li ions dramatically increases. For substantial Ca substitution for LZP, the Li-ion conductivity gradually worsened because some Li ions were trapped at the M1 (most stable) and M2 (metastable) sites near Ca atoms. © 2018 Author(s).
Source Title: APL Materials
URI: https://scholarbank.nus.edu.sg/handle/10635/182078
ISSN: 2166532X
DOI: 10.1063/1.5033460
Rights: Attribution 4.0 International
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