Superionicity in Na₃PO₄: A Molecular Dynamics Simulation

Authors

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

Document Type

Article

Date of this Version

2004

Comments

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

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.