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.
引用
收藏
页码：1151 / 1154
页数：4
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