Order-disorder structural phase transitions in alkali perchlorates

被引：12

作者：

Liu, J ^{[1
]}

Duan, CG

Mei, WN

Smith, RW

Hardy, JR

机构：

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

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

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

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

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2002年 / 163卷 / 01期

关键词：

alkali perchlorate; molecular-dynamics simulation; phase transition; Gordon-Kim potential; order-disorder;

D O I：

10.1006/jssc.2001.9411

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Order-disorder structural phase transitions in alkali perchlorates MClO4 (M = Na, K, Rb, Cs) are investigated using molecular dynamics simulation. The potentials in the simulations are based on the Gordon-Kim modified electron gas formalism extended to molecular ions. The simulations yield first-order phase transitions in perchlorates from low temperature orthorhombic structures to high temperature cubic NaCl structures. The perchlorate ions are found to be orientational disordered in the high temperature phases. (C) 2002 Elsevier Science.

引用

页码：294 / 299

页数：6

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