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β─BaB2O4晶体生长母液结构的分子动力学模拟研究

雷雨 程兆年 唐鼎元

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β─BaB2O4晶体生长母液结构的分子动力学模拟研究

雷雨, 程兆年, 唐鼎元

MOLECULAR DYNAMICS STUDY ON THE STRUCTURE-OF β-BaB2O4 GROWTH SOLUTIONS

LEI YU, CHENG ZHAO-NIAN, TANG DING-YUAN
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  • 采用分子动力学模拟方法,研究了β-BaB2O4晶体生长母液BaB2O4-Na2O二元系熔体的结构,Na2O摩尔浓度分别为12.5%,20%,25%,30%.模拟给出的不同组分比下的B-O径向分布函数表明,随着Na2O浓度的增加,第一峰峰值更高,峰形更尖锐.在模拟产生的一系列瞬态构型基础上,采用键序参数方法,结合环链统计,研究了母液溶体的局部结构.结果表明
    The structures in β-BaB2O4(BBO) growth solutions, which are BaB2O4-Na2O binary melts with different molar concentrations of Na2O(12.5%,20%,25%,30%), have been studied by molecular dynamics simulations. The simulated B-O radial distribution functions with different Na2O concentrations show that the first peaks become high and sharp with the increasing of Na2O concentration. Based on the instantaneous configurations given by the simulations, the local structures of the binary melts were analyzed by means of the bond order parameter method combined with the statistics of rings and chains. The results indicate that the adding of Na2O as a flux into the melt systems will make more planar BO3 structure units and more isolated BO3, B2O5 and B3O7 clusters while the network in the melts will be greatly weaken, which are all beneficial to the forming boroxol groups B3O6 and the growing of BBO crystal. The statistics also shows that the percentages of B atoms in isolated BO3 and the percentages of B atoms in long chains are in good agreement with the experimental values of volatility and viscosity of hte solution systems, respectively.
    • 基金项目: 国家自然科学基金资助的课题.
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  • 文章访问数:  5136
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出版历程
  • 收稿日期:  1996-05-02
  • 刊出日期:  1997-03-20

β─BaB2O4晶体生长母液结构的分子动力学模拟研究

  • 1. (1)中国科学院福建物质结构研究所; (2)中国科学院上海冶金研究所
    基金项目: 国家自然科学基金资助的课题.

摘要: 采用分子动力学模拟方法,研究了β-BaB2O4晶体生长母液BaB2O4-Na2O二元系熔体的结构,Na2O摩尔浓度分别为12.5%,20%,25%,30%.模拟给出的不同组分比下的B-O径向分布函数表明,随着Na2O浓度的增加,第一峰峰值更高,峰形更尖锐.在模拟产生的一系列瞬态构型基础上,采用键序参数方法,结合环链统计,研究了母液溶体的局部结构.结果表明

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