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.
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