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A Molecular Dynamics Study of Raman Spectra for BaB 2O 4 Glass

Chen Liu Cheng Zhaonian (Shanghai Institute of Metallurgy,Chinese Academy of Sciences,Shanghai 200050,China) Tang Zhengquan Tang Dingyuan + (Science College,Shanghai University,Shanghai 201800,China) +(Fujian Institute of Research  
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 .
【Fund】: 国家自然科学基金
【CateGory Index】: O795
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Chinese Journal Full-text Database 1 Hits
1 HU Xiao-jun(College of Chemical Engineering and Material Science,Zhejiang University of Technology,Hangzhou 310014,China);Vibration Properties of Diamond by Molecular Dynamics Simulation[J];Journal of Synthetic Crystals;2005-06
Chinese Journal Full-text Database 2 Hits
1 HU Xiao jun, DAI Yong bing, HE Xian chang, SHEN He sheng, ZHANG Zhi ming, YANG Xiao qian, CAI Xun (State Key Lab. of MMCs, Shanghai Jiaotong Univ., Shanghai 200030, China);Molecular Dynamics Simulation of the Single Vacancy in Diamond[J];Journal of Shanghai Jiaotong University;2001-03
2 Chen Liu Cheng Zhaonian (Shanghai Institute of Metallurgy,Chinese Academy of Sciences,Shanghai 200050,China) Tang Zhengquan (Science College,Shangai University,Shanghai 201800,China) Tang Dingyuan (Fujian Institute of Research on the Structure of;Structure and Density of State for BaB 2O 4 Glass: a Molecular Dynamics Study[J];JOURNAL OF SYNTHETIC CRYSTALS;1999-01
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