Molecular dynamics simulation of structural phase transitions in RbNO3 and CsNO3

被引：18

作者：

Liu, JJ ^{[1
]}

Duan, CG

Ossowski, MM

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 | 2001年 / 160卷 / 01期

关键词：

molecular dynamics; Gordon-Kim potential; nitrate; phase transition; order-disorder;

D O I：

10.1006/jssc.2001.9226

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

,Structural phase transitions in RbNO3 and CsNO3 are studied by molecular dynamics. The simulations are based on the parameter-free potentials calculated from the Gordon-Kim modified electron gas formalism, extended to ionic molecular crystals. The microscopic mechanism of the structural phase transitions in RbNO3 and CsNO3 is revealed. It is found that the phase IV-III transition in RbNO3 and the phase U-I transition in CsNO3 are initiated by the in-plane and out-of-plane rotations of the NO3 ions, and the phase III-II-I transitions in RbNO3 are due to dilation along a trigonal axis of phase III, giving phase II a rhombohedral structure. (C) 2001 Academic Press.

引用

页码：222 / 229

页数：8

共 19 条

[1] STRUCTURES OF THE HIGH-TEMPERATURE PHASES OF RUBIDIUM NITRATE [J].