Monte Carlo法计算机模拟研究冰晶石-氧化铝熔体结构

Computer Simulation of the Structure of Cryolite-alumina Melts

冰晶石-氧化铝熔液是由各类离子质点组成的相当复杂的混合物,研究此熔盐系的离子结构对探讨铝电解机理和氧化铝在冰晶石熔液中的溶解机理具有重要意义,由于冰晶石-氧化铝的熔点高和腐蚀严重,一些衍射技术难以用于此熔盐系液态微观结构性质的研究。计算机模拟技术已用于水溶液和熔盐溶液结构和性质的研究。本文用Monte

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 AlFr,AlF52-,and AIOFS32-, AlOF2- etc. There also exist oxygen-bridge [AlF3 - O - A1F3]2- and flourine-bridge [F3A1- F -A1F3]- ionic clusters due to the mutual reactions among various species in the molten salt.