摘要
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 quenched glass from molten BaB 2O 4 has been studied by molecular dynamics simulation.The radial distributions function and coordination numbers from the simulation are closed to the experimental results reported recently.The results from the simulation showed that in the molten system and quenched glass system simulated,there are a plenty of planar BO 3 units and a few tetrahedral BO 4 units while few B 3O 6 rings.Based on the instantaneous configurations generated by the simulation,the calculation method of Hessian matrix and eigenvalues has been suggested by using normal mode analysis and the density of static state of BaB 2O 4 glass has been obtained by statistical averaging.Based on the instantaneous velocities given by the simulation,the programs for calculating velocity autocorrelation function and its Fourier transmission have been developed and the density of dynamic state has been given out.The results calculated showed that the density of state obtained from Hessian matrix is in good agreement with that from the velocity autocorrerlation function.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
1999年第1期1-7,共7页
Journal of Synthetic Crystals
基金
国家自然科学基金