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，ＢＢＯ结晶可能仅在熔体中存在一定量（Ｂ３Ｏ６）环基元时才能发生 In this paper, the crystal structure of two-layer configuration method, molecular dynamics simulation study RbCl and β BaB2O4 (BBO) two kinds of crystal growth process. The simulation of the RbCl crystal growth clearly shows the movement of the solid-liquid interface during crystallization. It shows that the Fumi-Tosi potential and the potential parameters obtained by the macro-compressive modulus reflect the intermolecular interactions well for simple ionic crystals. Crystal Growth Simulation of BBO In the same way as the RbCl simulation, the (B3O6) ring in the melt increased with increasing empiricity and simple constraints. The BBO crystal simulated growth was achieved when using the (B3O6) ring binding constraint. The simulation results show that BBO crystallization may only occur when a certain amount of (B3O6) ring elements are present in the melt