摘要
采用分子动力学方法,用Moldy软件及PIM(Partial Ionic Model)势函数作为原子间相互作用势,模拟了Sr- TiO3(STO)的熔化过程,将熔化的STO快速冷却到室温以获得非晶态。通过熔化过程中体系内能和体积的突变,确定熔点为2430 K,仅比实验值(2380 K)高50 K,很好的反映了STO的熔化过程;分析了晶态、液态和非晶态时的对关联函数和原子配位数;通过计算速率自相关函数估算了STO的扩散系数,说明STO的熔化发生在2430 K。
The melting and quenching process of SrTiO3 were simulated by molecular dynamics method, with the interaction model of PIM （ Partial Ionic Model ）. From the sudden increasing of the internal energy and volume, the melting point of SrTiO3 was estimated at 2430K, only 50K higher than that of experiment value（2380K）, which indicates that the method adopted by this method correcdy represented the melting process of SrTiO3. The correlation function and coordination numbers of the crystalline, liquids, and amorphous states were analyzed. The diffusion coefficients at various temperatures calculated from the auto correlation function of velocity verified that the melting occurred at 2430K.
出处
《西南科技大学学报》
CAS
2007年第1期1-5,共5页
Journal of Southwest University of Science and Technology
基金
国家"973"项目(编号:0321097)。
关键词
SRTIO3
非晶态
扩散系数
分子动力学模拟
SrTiO3
amorphous
diffusion characteristics
molecular dynamics simulation
