Superionicity in Na3PO4: A molecular dynamics simulation

Wei Guo Yin; Jianjun Liu; Chun Gang Duan; W. N. Mei; R. W. Smith; J. R. Hardy

doi:10.1103/PhysRevB.70.064302

Superionicity in Na₃PO₄: A molecular dynamics simulation

Wei Guo Yin^*
, Jianjun Liu
, Chun Gang Duan
, W. N. Mei
, R. W. Smith
, J. R. Hardy

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

Abstract

Fast ionic conduction in solid Na₃PO₄ is studied by use of molecular dynamics simulation based on the modified Lu-Hardy approach. We obtain reasonable agreement with experiment for the structural transition and diffusion of the sodium ions. All the sodium ions are found to contribute comparably to the high ionic conductivity. The results of the simulation are discussed in terms of the relative magnitude of the two proposed transport mechanisms: percolation and paddle-wheel. It appears to us that the percolation mechanism dominates the sodium diffusion.

Original language	English
Article number	064302
Pages (from-to)	064302-1-064302-6
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	70
Issue number	6
DOIs	https://doi.org/10.1103/PhysRevB.70.064302
State	Published - Aug 2004
Externally published	Yes

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abstract = "Fast ionic conduction in solid Na3PO4 is studied by use of molecular dynamics simulation based on the modified Lu-Hardy approach. We obtain reasonable agreement with experiment for the structural transition and diffusion of the sodium ions. All the sodium ions are found to contribute comparably to the high ionic conductivity. The results of the simulation are discussed in terms of the relative magnitude of the two proposed transport mechanisms: percolation and paddle-wheel. It appears to us that the percolation mechanism dominates the sodium diffusion.",

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T2 - A molecular dynamics simulation

AU - Yin, Wei Guo

AU - Liu, Jianjun

AU - Duan, Chun Gang

AU - Mei, W. N.

AU - Smith, R. W.

AU - Hardy, J. R.

PY - 2004/8

Y1 - 2004/8

N2 - Fast ionic conduction in solid Na3PO4 is studied by use of molecular dynamics simulation based on the modified Lu-Hardy approach. We obtain reasonable agreement with experiment for the structural transition and diffusion of the sodium ions. All the sodium ions are found to contribute comparably to the high ionic conductivity. The results of the simulation are discussed in terms of the relative magnitude of the two proposed transport mechanisms: percolation and paddle-wheel. It appears to us that the percolation mechanism dominates the sodium diffusion.

AB - Fast ionic conduction in solid Na3PO4 is studied by use of molecular dynamics simulation based on the modified Lu-Hardy approach. We obtain reasonable agreement with experiment for the structural transition and diffusion of the sodium ions. All the sodium ions are found to contribute comparably to the high ionic conductivity. The results of the simulation are discussed in terms of the relative magnitude of the two proposed transport mechanisms: percolation and paddle-wheel. It appears to us that the percolation mechanism dominates the sodium diffusion.

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DO - 10.1103/PhysRevB.70.064302

M3 - 文章

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JO - Physical Review B - Condensed Matter and Materials Physics

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IS - 6

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ER -

Superionicity in Na₃PO₄: A molecular dynamics simulation

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