Superionicity in Na3PO4:: A molecular dynamics simulation -: art. no. 064302

被引：48

作者：

Yin, WG

Liu, JJ

Duan, CG

Mei, WN

Smith, RW

Hardy, JR

机构：

[1] Univ Nebraska, Dept Phys, Omaha, NE 68182 USA

[2] Univ Nebraska, Dept Phys, Lincoln, NE 68588 USA

[3] Univ Nebraska, Ctr Electroopt, Lincoln, NE 68588 USA

[4] Univ Nebraska, Dept Chem, Omaha, NE 68182 USA

来源：

PHYSICAL REVIEW B | 2004年 / 70卷 / 06期

关键词：

D O I：

10.1103/PhysRevB.70.064302

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：064302 / 1

页数：6

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