物理化学学报 >> 1996, Vol. 12 >> Issue (06): 481-484.doi: 10.3866/PKU.WHXB19960601

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分子动力学模拟研究β-BAB2O4熔体的结构

雷雨,程兆年,唐鼎元   

  1. 中国科学院上海冶金研究所，上海 200050|中国科学院福建物质结构研究所，福州 350002
  • 收稿日期:1996-01-04 修回日期:1996-04-10 发布日期:1996-06-15
  • 通讯作者: 程兆年

A Study of Structure in β-BAB2O4 Melt by Molecular Dynamics Simulation

Lei Yu,Cheng Zhao-Nian,Tang Ding-Yuan   

  1. Shanghai Institute of Metallurgy,Chinese Academy of Sciences,Shanghai 200050|Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou 350002
  • Received:1996-01-04 Revised:1996-04-10 Published:1996-06-15
  • Contact: Cheng Zhao-Nian

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关键词: 分子动力学模拟, β-BAB2O4熔体

Abstract:

The local structure of β-BaB2O4 melt at 1400 K has been studied by using the method of molecular dynamics simulation. The radial functions simulated show agreement with the recent experimental results of X-ray diffraction. The calculation of bond order parameters indicates that the local structure of the melt can be described by the model of linear combination of 0.11 tetrahedrons BO4 and 0.89 planar triangles BO3. In the process of crystal growth the existing of many planar triangles BO3 in the melt maybe favorable for the forming of planar boroxol rings B3O6 near the crystal interface. The statistics of rings and chains have been done and some isolated BO3, pyroborate B2O5,chain（－B－O－）n and isolated B3O6 rings are found in the melt which is in agreement with HTRS experimental results. A large (－B－O－)n network is also found and it is suggested that the planar BO3 units are mainly existed in the network but isolated.

 

Key words: Molecular dynamics simulation, β-BAB2O4 melt