A-PRIORI STUDY OF THE ORDER-DISORDER PHASE-TRANSITION IN NANO2

被引：4

作者：

LU, HM ^{[1
]}

QI, R ^{[1
]}

HARDY, JR ^{[1
]}

机构：

[1] UNIV NEBRASKA,CTR ELECTROOPT,LINCOLN,NE 68588

来源：

SOLID STATE COMMUNICATIONS | 1993年 / 87卷 / 12期

关键词：

D O I：

10.1016/0038-1098(93)90820-D

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present a direct molecular dynamics simulation of the order-disorder transition in NaNO2, using ab initio interionic potentials generated by a recent hybrid quantum chemistry-Gordon-Kim method. Our theoretical transition temperature agrees well with the experimental value and the simulation also describes the melting transition of NaNO2 quite reasonably.

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收藏

页码：1151 / 1154

页数：4

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