非晶态SrTiO_3的分子动力学模拟  

Molecular Dynamics Simulation of Amorphous SrTiO_3

作　　者：刘翠华[1] 

机构地区：[1]西华大学材料学院,四川成都610039

出　　处：《四川师范大学学报（自然科学版）》2006年第5期591-594,共4页Journal of Sichuan Normal University（Natural Science）

基　　金：国家973基础研究基金(51310Z04-1)资助项目

摘　　要：采用分子动力学方法,势函数为PIM势,模拟了SrTiO3的熔化过程,将熔化的SrTiO3快速冷却到室温以获得非晶态.通过熔化过程中体系体积的突变,确定熔点为2 420 K;非晶态基本保留了液态的结构特征.ABO3型材料中,Ti-O键起到关键的作用.非晶态下,Ti-O键键长为0.184 5 nm,键角主要分布在95.5-°122.5,°平均配位数为4.92.非晶态中的Ti与O的配位以5配位为主,约占80%,同时包含少量的4、6配位.In this paper, the molecular dynamics method is adopted to simulate the melting process of SrTiO3 with the interaction model of PIM. When the system is melting, there is a sudden inereas of the system volume. With this eharaeter, the melting point is fixed at 2 420 K. The amorphous SrTiO3 solid is obtained by quenching of the molten system. The amorphous has the basic characters of structure of the molten state. In ABO3 materials, the key role of structure is the character of Ti-O bond. In amorphous ABO3, the Ti-O bond length is 0.184 5 nm, and the bond angle is mainly distributed in 95.5°-122.5°. The average coordination number is 4. 92. In the coordination chemistry, about 80% of Ti is surrounded by 5 oxygens. At the same time, there are some 4 and 6 coordination numbers in the system.

关 键 词：非晶态 SRTIO3 分子动力学模拟 结构特征 

分 类 号：O751[理学—晶体学] O765