晶体生长过程的分子动力学模拟研究  

A Molecular Dynamics Study of Crystal Growth

作　　者：陈柳[1] 程兆年[1] 唐鼎元[2] 

机构地区：[1]中国科学院上海冶金研究所 [2]中国科学院福建物质结构研究所

出　　处：《人工晶体学报》1999年第2期110-116,共7页Journal of Synthetic Crystals

基　　金：国家自然科学基金

摘　　要：本文采用晶液两层构型方法，分子动力学模拟研究了ＲｂＣｌ和βＢａＢ２Ｏ４（ＢＢＯ）两种晶体的生长过程。模拟ＲｂＣｌ的晶体生长，可以清晰地观察到结晶时固液界面的运动过程，表明对于简单离子晶体，ＦｕｍｉＴｏｓｉ势和由宏观压缩模量得到的势参数很好的反映了离子间相互作用。ＢＢＯ的晶体生长模拟使用与ＲｂＣｌ模拟相同的方法，随着经验性的简单约束条件的增加，熔体中（Ｂ３Ｏ６）环增多。当使用（Ｂ３Ｏ６）环束缚约束时，实现了ＢＢＯ晶体模拟生长。模拟结果表明。The crystal growths of RbCl and β BaB 2O 4 have been studied using crystal liquid configuration method by molecular dynamics simulation.For each interaction potential,all simulation process consists of crystalline state,melt state and crystal growth simulation.In the simulation of RbCl crystal growth,the moving of solid liquid interface can be observed very clearly.It indicates that the Fumi Tosi potential with the potential parameters from the compression modulus describes the interactions among ions in RbCl system very well.The simulation method of BBO crystal growth is similar to that of RbCl.With the adding of simple and phenomenal restrictions the (B 3O 6) rings are increasing in the melt, too.When the‘ring bonding’restrication is used,the simulation running of BBO crystal growth would be completed.The simulation result show that BBO crystal could be grown from the BBO growth melt only when there are plenty of (B 3O 6)rings in the melt.

关 键 词：分子动力学 模拟 晶体生长 硼酸钡 氯化铷 

分 类 号：O781[理学—晶体学] O795