We developed a Finnis–Sinclair potential suitable for molecular dynamics (MD) simulation of solidification of Al₃Sm alloy. The MD simulation showed a layer-by-layer solid–liquid interface (SLI) motion mechanism in the [001] direction. The SLI migration seems to be satisfactorily described by Wilson–Frenkel theory in the temperature interval from 0.7T_m to T_m. It was found that the SLI passes an atomic plane as soon as the Sm sublattice is formed while the Al sublattice keeps forming for a while after that, and high Al diffusivity is observed in the solid phase. Those unsettled Al atoms trapped in solid phase will leave vacancies and form defects.

我们开发了适用于 Al ₃ Sm 合金凝固的分子动力学 (MD) 模拟的 Finnis-Sinclair 势能。MD 模拟显示了 [001] 方向上的逐层固液界面 (SLI) 运动机制。威尔逊-弗伦克尔理论在 0.7 T _m到T _m的温度区间内似乎令人满意地描述了 SLI 迁移。发现 SLI 一形成 Sm 亚晶格就通过原子平面，而 Al 亚晶格在此之后继续形成一段时间，并且在固相中观察到高的 Al 扩散率。那些被困在固相中的不稳定的铝原子会留下空位并形成缺陷。