Chem. J. Chinese Universities ›› 1990, Vol. 11 ›› Issue (5): 546.

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Computer Simulation of the Structure of Cryolite-alumina Melts

Xie Qang, Qiu Zhuxian   

  1. Department of Non-ferrous metallurgy, Northeast University of technology, Shenyang
  • Received:1988-08-15 Online:1990-05-24 Published:1990-05-24

Abstract: Monte Carlo simulation calculation with an elctronic computer was performed on melts of cryolite-alumina. The characterization of the local structure and radial distribution functions of the molten salt were computed at 1283 K. In the melt Al3+ ions tended to have a preferential averaged coordination number of 3. 4F-. It is found that there exist complex ionic AlF4-,AlF52-,and AIOF32-, AlOF2- etc. There also exist oxygen-bridge [AlF3 - O - A1F3]2- and flourine-bridge [F3A1- F -A1F2]- ionic clusters due to the mutual reactions among various species in the molten salt.

Key words: Melts, Complex ions, Radial distribution functions

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