物理化学学报 >> 1987, Vol. 3 >> Issue (01): 55-59.doi: 10.3866/PKU.WHXB19870110

研究论文 上一篇    下一篇

冰晶石-氧化铝熔体结构的计算机模拟研究

徐驰; 陈念贻; 江乃雄; 倪素文   

  1. 中国科学院上海冶金研究所; 上海计算技术研究所
  • 收稿日期:1985-10-22 修回日期:1986-04-15 发布日期:1987-02-15

COMPUTERIZED SIMULATION OF THE STRUCTURE OF CRYOLITE-ALUMINA MELTS

Xu Chi; Chen Nainyi; Jiang Naixiong; Ni Suwen

  

  1. Shanghai Institute of Metallurgy; Academia Sinica
    Shanghai Institnte of Computational Technology
  • Received:1985-10-22 Revised:1986-04-15 Published:1987-02-15

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摘要： 用Monte Carlo法对冰晶石-氧化铝系熔体结构作了计算机模拟研究。结果表明: 熔体中既有含“氧桥”和“氟桥”的“多核”离子集团, 如F3Al-O-AlF_3、F_3Al-AlF_3、F_3Al—F—AlF_3—F等; 也有“单核”离子集团如AlF_5~(2-)、AlOF_3~(2-)等。熔体中还存在较松散的xNa~+·yF~-离子集团。熔体中不存在AlO_2~-或AlO_3~(3-)集团。

Abstract: The structure of cryolite-alumina melt has been simulated by Monte Carlo method.It has been found that there exist poly-nuclear ionic clusters with oxygen- bridge or flourine-bridge, such as F_3Al-O-AIF_3, F_3lA—F—AlF_3—F, etc., as well as mono-nuclear ionic clusters such as AlF_5~(2-), AlOF_3~(2-),etc. The melt contains also loose ionic clusters of xNa~+·yF~-. The existence of AlO_2~- or AlO_3~(3-)has been dis- proved by computerized simulation.