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基于迭代变电荷方法,用分子动力学模拟了非晶态石英的结构与振动特征.首先利用熔化-猝火方法得到了非晶石英的平衡结构.在此基础上获得了体系不同原子对之间的对关联函数、键角分布函数和振动频谱等,结果与实验数据均符合较好.变电荷方法的计算结果表明,非晶石英体系内粒子的电荷与石英晶体内粒子电荷显著不同,并且出现了较大的涨落.
Based on the iterative variable charge method, the structure and vibrational characteristics of amorphous quartz were simulated by molecular dynamics method. First, the equilibrium structure of amorphous quartz was obtained by melt-quenching method. Based on this, Of the correlation function, the bond angle distribution function and the vibrational frequency spectrum, the results are in good agreement with the experimental data.The results of the variable charge method show that the charge of the particles in the amorphous quartz system is significantly different from the charge in the quartz crystal and appears A larger fluctuation.