摘要
实验测定和分子动力学模拟研究了熔融ＢａＢ２Ｏ４急冷玻璃态结构的Ｒａｍａｎ光谱。在分子动力学模拟产生的瞬态位移和速度基础上，发展了各种相关函数及其Ｆｏｕｒｉｅｒ变换和有关动力学性质的计算程序。计算得到了βＢａＢ２Ｏ４晶态和玻璃态的Ｂ—Ｏ键长自相关函数和Ｏ原子相对位移互相关函数，及其Ｆｏｕｒｉｅｒ变换得出的Ｒａｍａｎ光谱。实验与模拟结果表明，在分子动力学模拟中调节势参数ｋ＝０．５８时，计算的晶体Ｒａｍａｎ谱主峰在６８３ｃｍ－１，玻璃态Ｒａｍａｎ谱中ＢＯ３的主峰在７６８ｃｍ－１，ＢＯ４的主峰在５９０ｃｍ－１，与实验基本相符。模拟结果表明，玻璃体中存在大量ＢＯ３基团及少量ＢＯ４基团，虽然模拟体系中很少存在Ｂ３Ｏ６环。
The Raman spectra
properties of quenched BaB 2O 4 glass have been studied by means of the experimental
measurement and the molecular dynamics simulation.Based on the instantaneous
configurations and displacements given by the simulation,the calculation programs of some
correlation functions,Fourier transmissions functions and related dynamics properties have
been developed.The autocorrelation function of the B O bond lengths,the intercorrelation
function of the relative displacements between O atoms and the Raman spectra calculated from
the Fourier transmission have been obtained.The simulations results showed that by using an
adjustment parameter k =0.58,the simulated main Raman peak 683cm -1 in crystal,the
main peak 768cm -1 of BO 3 unit in glass,and the main peak 590cm -1 of BO 4 unit in
glass,are in good agreement with the experimental results.The simulation results indicated that
an experimental Raman spectra could be roughly reproduced from the configuration
simulated with a plenty of BO 3 units and a few BO 4 units,even though there are few B 3O 6
rings in the configuration .
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
1999年第2期126-134,共9页
Journal of Synthetic Crystals
基金
国家自然科学基金
