Acta Phys. -Chim. Sin. ›› 1987, Vol. 3 ›› Issue (01): 55-59.doi: 10.3866/PKU.WHXB19870110

• ARTICLE • Previous Articles     Next Articles

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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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.