Superionicity in Na₃PO₄: A Molecular Dynamics Simulation

Authors

Wei-Guo Yin, University of Nebraska at OmahaFollow
Jianjun Liu, University of Nebraska at OmahaFollow
Chun-Gang Duan, University of Nebraska at Omaha
Wai-Ning Mei, University of Nebraska at OmahaFollow
Robert W. Smith, University of Nebraska at OmahaFollow
John R. Hardy, University of Nebraska-Lincoln

Document Type

Article

Publication Date

2004

Publication Title

Physical Review B

Volume

70

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.

Comments

Published in Phys. Rev. B 70, 064302 (2004). Copyright © 2004 The American Physical Society. Used by permission.

Recommended Citation

Yin, Wei-Guo; Liu, Jianjun; Duan, Chun-Gang; Mei, Wai-Ning; Smith, Robert W.; and Hardy, John R., "Superionicity in Na₃PO₄: A Molecular Dynamics Simulation" (2004). Physics Faculty Publications. 11.
https://digitalcommons.unomaha.edu/physicsfacpub/11