分子动力学模拟液体淬火的非晶SrTiO3

采用分子动力学模拟的方法研究了SrTiO3的液体与非晶固体的近程结构。势函数包括coulomb作用、Busing-Ida-Gilbert及Morse势。加热过程中,从体积-温度曲线、对关联函数、瞬间构型等确认了体系在2 440 K熔化。通过从液态淬火至室温的方法,得到了非晶态固体。同EANES试验分析对比了液态、非晶固态的配位数。结果表明：本文采用的方法很好的重现了SrTiO3的熔点和非晶态结构特征。

Molecular Dynamics Simulation of Amorphous SrTiO3 by Liquid Quenching

In this paper,the molecular dynamics simulation method was adopted to research the atomic scale local structure of liquid and amorphous SrTiO3.The potential function used in this simulation includes coulomb interaction,the Busing-Ida-Gilbert and Morse potential.From the jump change of the volume-temperature curve,the snapshot and the pair correlation function,the melting of the system is confirmed at 2?440?K in the heating process.By quenching from liquid to room temperature,the amorphous state is obtained.The coordination number is analyzed and compared with that of the EANES experiment both in liquids and amorphous solids.The conclusion can be drawn from the discussion that the potential represents the interaction of the SrTiO3 very well and the melting process and amorphous state can be reproduced through the method adopted by the author.