Molecular Dynamics Simulation Study of MgO Crystal

作     者：ZHANG Yong-hong HUANG Shi-ping 张永红;黄世萍

作者机构：Institute of MaterialsShanghai UniversityShanghai 200072 Shanghai Enhanced Laboratory of FerrometallurgyShanghai UniversityShanghai 200072 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：1999年第16卷第4期

页      面：235-237页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

主　　题：Molecular Crystal transverse 

摘      要：Molecular dynamics simulation of MgO crystal at different temperature and pressure was carried out by using the shell model of ionic *** prediction of thermal expansion is in good agreement with the *** heat capacity has been calculated with a semi-classical approximate *** calculated values are less than the experimental data because the anharmonic effect and quantum correlation were not taken into *** changes of transverse-optic and longitudinal-optic modes with the compression ration are also calculated.