Please use this identifier to cite or link to this item: https://scholarbank.nus.edu.sg/handle/10635/209477
Title: Phase Stability and Sodium-Vacancy Orderings in a NaSICON Electrode
Authors: Wang, Ziliang
Park, Sunkyu
DENG ZEYU 
Carlier, Dany
Chotard, Jean-Noël
Croguennec, Laurence
Gautam, Gopalakrishnan Sai
Cheetham, Anthony K
Masquelier, Christian
PIEREMANUELE CANEPA 
Keywords: cond-mat.mtrl-sci
cond-mat.mtrl-sci
cond-mat.str-el
Issue Date: 15-Sep-2021
Citation: Wang, Ziliang, Park, Sunkyu, DENG ZEYU, Carlier, Dany, Chotard, Jean-Noël, Croguennec, Laurence, Gautam, Gopalakrishnan Sai, Cheetham, Anthony K, Masquelier, Christian, PIEREMANUELE CANEPA (2021-09-15). Phase Stability and Sodium-Vacancy Orderings in a NaSICON Electrode. ScholarBank@NUS Repository.
Abstract: We elucidate the thermodynamics of sodium (Na) intercalation into the sodium super-ionic conductor (NaSICON)-type electrode, Na$_x$V$_2$(PO$_4$)$_3$, for promising Na-ion batteries with high-power density. This is the first report of a computational temperature-composition phase diagram of the NaSICON-type electrode Na$_x$V$_2$(PO$_4$)$_3$. We identify two thermodynamically stable phases at the compositions Na$_2$V$_2$(PO$_4$)$_3$ and Na$_{3.5}$V$_2$(PO$_4$)$_3$, and their structural features are described for the first time based on our computational analysis. We unveil the crystal-structure and the electronic-structure origins of the ground-state compositions associated with specific Na/vacancy arrangements, which are driven by charge orderings on the vanadium sites. These results are significant for the optimization of high-energy and power densities electrodes for sustainable Na-ion batteries
URI: https://scholarbank.nus.edu.sg/handle/10635/209477
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