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在微机上用分子动力学方法模拟了熔Ｓｉ淬火制备ａ－Ｓｉ的过程。硅原子间的相互作用势采用Ｓｔｉｌｉｎｇｅｒ－Ｗｅｂｅｒ势。受计算量的约束，淬火速度一般很高，此时采用这种势无法直接从熔Ｓｉ得到ａ－Ｓｉ。本文作者采用１０００Ｋ左右的体积一次性膨胀法克服这一困难。对模拟制备的ａ－Ｓｉ的径向偶对分布函数、键角分布函数及配位数的分析表明，ａ－Ｓｉ中的四面体网络结构已得到了比较好的恢复。对制备过程的分析则显示，体积膨胀及随后的弛豫所导致的三体能大幅度下降是使体积一次性膨胀法有效的主要原因。
The process of preparing a-Si by Si-quenching was simulated by the method of molecular dynamics on a microcomputer. The interaction potential between silicon atoms uses the Stilinger-Weber potential. Constrained by the amount of computation, the quenching speed is generally high, this time can not be directly obtained from the molten Si a-Si. The author of this article uses a one-time volume expansion method of about 1000K to overcome this difficulty. The analysis of a-Si radial pair distribution function, bond angle distribution function and coordination number of simulated a-Si shows that the tetrahedral network structure in a-Si has been well recovered. The analysis of the preparation process shows that the substantial decrease of the three-body energy caused by the volume expansion and subsequent relaxation is the main reason for the volume-effective one-time expansion method.