Atomistic simulation of a superionic transition in UO2

被引：6
|
作者：
Korneva, M. A. [1 ]
Starikov, S. V.
机构：
[1] Russian Acad Sci, Joint Inst High Temperatures, Moscow 125412, Russia
来源：
PHYSICS OF THE SOLID STATE | 2016年 / 58卷 / 01期
基金：
俄罗斯基础研究基金会;
关键词：
MOLECULAR-DYNAMICS SIMULATION; CRYSTAL-STRUCTURES; STATE; IONS;
D O I：
10.1134/S1063783416010194
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The results of the atomistic simulation of a superionic transition and melting of uranium dioxide are presented. The temperature dependences of the concentration of defects in the oxygen sublattice and changes in the heat capacity and isothermal compressibility upon the superionic transition are calculated. It is shown that the curve of the superionic transition in the PT diagram can be described by the Ehrenfest's equation. The possibility of describing the superionic transition within the framework of the theory of second- order phase transitions is discussed. Based on the results obtained, it is considered that this structural transformation can occur in other materials.
引用
收藏
页码：177 / 182
页数：6
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