关键词: 冰晶石-氧化铝熔体, Monte Carlo模拟, 偏径向分布函数, 位能分布

Abstract: A structure model of cryolite-alumina melt was calculated with Monte Carlo methodecomputer simulation. The local structure and radial distribution functions of the molten saltwere computed at 1283 K. In the melt, Al³⁺ tended to have preferential even coordinationnumber 3,1 with F^-. It has been found that there exist complex ions such as AlF^4-,AlOF₃^2-, AlOF₂^-, AlF₅^2-, AlF₃. There also exist oxygenbridge[AlF₃-O-AlF₃]^2- and flo-urien bridge [F₃Al-F-AlF₃]^- ionic clusters due to mutual reactions between various speciesin the molten cryolite-alumina.

Key words: cryolite-alumina, Monte Carlo simulation, radial distribution function, potential energy distribution