(1. 上海大學(xué)上海市鋼鐵冶金重點(diǎn)實(shí)驗(yàn)室，上海200072;2. 上海大學(xué)物理系，嘉定201800)
摘 要: 用分子動(dòng)力學(xué)方法進(jìn)行了熔融(1073K)Na2O-B2O3的計(jì)算機(jī)模擬。分析和討論了不同Na2O濃度下，計(jì)算所得徑向分布函數(shù)、配位數(shù)、振動(dòng)態(tài)密度隨Na2O濃度變化的特點(diǎn)，并與實(shí)驗(yàn)結(jié)果作了比較。振動(dòng)態(tài)密度的計(jì)算值與Voronko 等給出的Raman譜上[B3O6]環(huán)展成[BO2]3 鏈的振動(dòng)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(shù)NB—O(以B離子為中心呈配位關(guān)系的氧離子數(shù))有所增加，這與Kita等人用中子脈沖總散射實(shí)驗(yàn)所得結(jié)果相一致。
關(guān)鍵字: Na2O-B2O3熔體；分子動(dòng)力學(xué)模擬；徑向分布函數(shù)；配位數(shù)；振動(dòng)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
