Na2O-B2O3熔体结构的分子动力学模拟
来源期刊：中国有色金属学报2000年第1期
论文作者：童朝阳 黄世萍 尤静林 余丙鲲 蒋国昌
文章页码：105 - 108
关键词：Na2O-B2O3熔体；分子动力学模拟；径向分布函数；配位数；振动态密度
Key words：Na2O-B2O3 melt; molecular dynamics simulation; radial distribution function; coordination numbers; vibrational density of state
摘 要：用分子动力学方法进行了熔融(1073K)Na2O-B2O3的计算机模拟。分析和讨论了不同Na2O浓度下，计算所得径向分布函数、配位数、振动态密度随Na2O浓度变化的特点，并与实验结果作了比较。振动态密度的计算值与Voronko 等给出的Raman谱上[B3O6]环展成[BO2]3 链的振动峰位相符合。随着Na2O 浓度的增加，B—B第一邻近距离有微小的增加，而B—O第一邻近距离只有极小的增加。另一方面，B离子的配位数NB—O(以B离子为中心呈配位关系的氧离子数)有所增加，这与Kita等人用中子脉冲总散射实验所得结果相一致。
Abstract: A molecular dynamics (MD) simulation was carried out on molten Na2O-B2O3 at 1073K. For x(Na2O) ranging from 0 to 0.3, the radial distribution function, the coordination number and vibrational density of states for Na2O-B2O3 melts were calculated, and their dependence on x(Na2O) was analyzed and discussed. A comparison was made between the MD simulation and experiment results available. It showed that the calculated vibrational density of states is consistent with Raman spectra measured by Yu.K.Voronko et al. On the other hand, N B—O(O coordination number around B) dependence on x(Na2O) agrees well with the experimental results of pulsed neutron total scattering by Y.Kita et al.
