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采用分子动力学模拟方法研究了熔融ＢａＢ２Ｏ４急冷玻璃结构。模拟得到玻璃体的径向分布函数、配位数与熔体的实验结果相近。模拟结果表明，熔态和急冷玻璃态中存在大量ＢＯ３基团及少量ＢＯ４基团，而很少存在Ｂ３Ｏ６环。在分子动力学模拟产生的各瞬态构型基础上，通过正态模式分析方法，研究了Ｈｅｓｉａｎ矩阵元和Ｈｅｓｉａｎ矩阵本征值的计算方法，并统计得到了ＢＢＯ玻璃体静态态密度。在分子动力学模拟产生的各瞬时速度基础上，发展了速度自相关函数及其Ｆｏｕｒｉｅｒ变换程序，并计算得到玻璃体的动态态密度。模拟表明，通过各瞬态构型用Ｈｅｓｉａｎ矩阵计算得到的态密度也与由速度自相关函数的快速Ｆｏｕｒｉｅｒ分析结果得到的态密度符合得很好。
The structure of molten BaB2O4 quenched glass was studied by molecular dynamics simulation. The radial distribution function of the vitreous body is obtained by simulation, and the coordination number is similar to the experimental result of the melt. The simulation results show that there are a large number of BO3 groups and a small amount of BO4 groups in the molten and quenched glass states, while few B3O6 rings exist. Based on the transient configurations of molecular dynamics simulations, the eigenvalues of Hesian matrix elements and Hesian matrix are calculated by normal mode analysis method, and the static state density of the glass body is obtained. Based on the instantaneous velocities produced by molecular dynamics simulation, the autocorrelation function of velocity and its Fourier transform program are developed, and the dynamic density of the glass body is calculated. The simulation shows that the state density calculated by the Hesian matrix through each transient configuration is also in good agreement with the state density obtained from the fast Fourier analysis of the velocity autocorrelation function.