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分别采用Stillinger-Weber(SW)势、修正的成熟原子嵌入模型(MEAM)势、Tersoff势和HOEP(highly optimized empirical potential)势来描述硅原子间相互作用,运用分子动力学方法对比模拟研究了四种势函数的硅晶体的体熔化和表面熔化特性.结果表明:四种势函数均能反映出硅的热膨胀、高温熔化和熔化时吸热收缩等基本物理规律.但综合对比发现,Tersoff势和MEAM势相对更适合描述硅的熔化和凝固过程,SW势次之,HOEP势则不适合描述硅的熔化和凝固过程.
The interactions between silicon atoms are described by the Stillinger-Weber (SW) potential, the modified mature atomic insertion model (MEAM) potential, the Tersoff potential and the highly optimized empirical potential (HOEP), respectively. The results show that all four potential functions can reflect the basic physical laws of thermal expansion, high temperature melting and endothermic shrinkage during melting.However, Tersoff potential and MEAM potential is relatively more suitable for describing the process of silicon melting and solidification, followed by SW potential, HOEP potential is not suitable for describing the process of silicon melting and solidification.