钛酸锶熔化和淬火过程的分子动力学模拟  

Molecular Dynamics Simulation of STO in the Process of Melting and Quenching

作　　者：李庆刚[1] 张新恩[1] 

机构地区：[1]山东省科学院新材料研究所,粘接材料重点实验室,济南250014

出　　处：《材料导报（纳米与新材料专辑）》2014年第2期168-171,共4页

基　　金：济南市科技明星计划(20100121)

摘　　要：对钛酸锶(STO)快速升温熔化和快速冷却过程进行分子动力学模拟。通过快速升温熔化过程中体系内能和体积的变化,分析了非晶态钛酸锶的结构特征和动力学特征;将熔化的STO快速冷却后,瞬时原子构型图表明获得的非晶态STO基本保持了液态的结构特征。分析了晶态、液态和非晶态时的对关联函数和原子配位数,确定出Ti-O截断半径的分布,进一步观察了STO非晶过程的微观结构特性和动力学特征。The melting and quenching processing of STO were simulated by molecular dynamics method. From the sudden increasing of the internal energy and volume, the structure and kinetic characteristics of amorphous state is essential to be studied for better understanding of the crystallizing process, such as the micro-mechanism, the kinetic characteristics, the movements of atoms or ions, and so on. After rapid cooling STO, the instantaneous atomic configuration chart shows that amorphous STO was basically maintained the structure characteristics of liquid. Though analysis of the atomic coordination numbers and the distribution of Ti-O cut-off radius and pair correlation function （PCF）, the microstructure characteristics and dynamic characteristics of STO amorphous process can be further observed.

关 键 词：SRTIO3 分子动力学 非晶态 结构与动力学特性 

分 类 号：TB34[一般工业技术—材料科学与工程]