冰晶石—氧化铝溶液结构的计算机模拟研究

COMPUTER SIMULATION OF THE STRUCTURE OF CRYOLITE-ALUMINA MELTS

对冰晶石-氧化铝熔体进行Monte Carlo法计算机模拟研究。计算了1283K时冰晶石-氧化铝熔体中各种离子的偏径向分布函数和若干局部结构的表征函数。结果表明,在所研究的熔盐体系中,AlOF_5^(3+)的平均配位数为4F^-,熔体中存在缔合式离子AlOF_5^(4-)、AlOF_4^(3-)、AlF_4^-、AlF_5^(2-)以及“氧桥”AlF_3-O-AlF_3和“氟桥”AlF_3-F-AlF_3等离子集团。熔体中还存在较松散的xNa^+·yF^-离子集团。

Monte Carlo calculations were performed on a liquid ionic solution of cryolite-alumina. The concentration of Al_2O_3 in the solution is 3% (wt). The local structure and radial distribution functions of the molten salt were calculated at 1283K. The results showed that Al^(3+) ions tended to have a preferential coordination number of 4F^- ions, and that there existed complex ions, such as AlF_4^-, AlF_5^(2-), AlOF_5^(4-), AlOF_4^(3-), as well as bridge type ions, such as [AlF_3-O-AlF_3]^(2-) and [AlF_3-F-AlF_...