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βＢａＢ２Ｏ４（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，ＦｕｍｉＴｏｓｉ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.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
1999年第2期110-116,共7页
Journal of Synthetic Crystals
基金
国家自然科学基金
关键词
分子动力学
模拟
晶体生长
硼酸钡
氯化铷
molecular dynamics simulation,crystal growth,RbCl crystal,BaB 2O 4 crystal
