(1. 上海大學上海市鋼鐵冶金重點實驗室，上海200072;2. 上海大學物理系，嘉定201800)
摘 要: 用分子動力學方法進行了熔融(1073K)Na2O-B2O3的計算機模擬。分析和討論了不同Na2O濃度下，計算所得徑向分布函數、配位數、振動態(tài)密度隨Na2O濃度變化的特點，并與實驗結果作了比較。振動態(tài)密度的計算值與Voronko 等給出的Raman譜上[B3O6]環(huán)展成[BO2]3 鏈的振動峰位相符合。隨著Na2O 濃度的增加，B—B第一鄰近距離有微小的增加，而B—O第一鄰近距離只有極小的增加。另一方面，B離子的配位數NB—O(以B離子為中心呈配位關系的氧離子數)有所增加，這與Kita等人用中子脈沖總散射實驗所得結果相一致。
關鍵字: Na2O-B2O3熔體；分子動力學模擬；徑向分布函數；配位數；振動態(tài)密度
（1. Shanghai Enhanced Laboratory of Ferrometallurgy, Shanghai Un iversity, Shanghai 200072, P.R.China;
2. Department of Physics, Shanghai University, Jiading 201800, P.R.China）
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.
Key words: Na2O-B2O3 melt; molecular dynamics simulation; radial distribution function; coordination numbers; vibrational density of state
