用Monte Carlo法对冰晶石熔体结构作计算机模拟研究。计算了1283K的3NaF·AlF_3熔体中离子分布的各种偏径向分布函数和若干局部结构的表征函数。结果表明:冰晶石熔化后,AIF_63-中部分F-离子远离Al~(3+)离子,和Na~+离子组成xNa~+·yF-离子集团。AlF_63-部分解体成为可用AlF_4-,AlF_52-代表的局部结构。部分Al~(3+)通过Al-F-Al(氟桥)连接,组成Al_2F_7-等离子集团。计算还表明:冰晶石熔体中自由体积的分布不均匀,xNa~+·yF-集团内部以及AlF_4-和xNa~+·yF-之间缝隙较大。
The structure of molten cryolite has been investigated by computerized simulation using Monte Carlo method. The radial distribution functions and some parameters describing the local structure of 3NaF·AlF_3 melt at 1283K have been calculated. It is concluded that a part of F~- ions in AlF_6~3-moves away from Al~(3+) ions after the melting of cryolite, forming xNa~+·yF~- clusters with Na~+ ions. The removal of a part of F~- from AlF_6~(3-) makes it disintegrated into some local structures like AlF_4~- or AlF_5~(2-). Some Al~(3+) ions are connected to each other by AlF-Al bridges, forming ionic clusters like Al_2F_7~-, etc. It is also concluded that the distribution of the free space in molten cryolite is not uniform. There are more fissures and holes in xNa~+·yF~- clusters and between AlF_4~- and xNa~+·yF~- clusters.
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