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首页> 外文期刊>ISIJ international >The Coordination of F Ions around Al and Ca Ions in Molten Aluminosilicate Systems
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The Coordination of F Ions around Al and Ca Ions in Molten Aluminosilicate Systems

机译：熔融硅铝酸盐体系中Al和Ca离子周围F离子的配位

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摘要

The structure of CaO-CaF_2-Al_2O_3-SiO_2 systems with various F/O ratios has been investigated by using molecular dynamics simulation to evaluate the effect of F ions on the polymerization of melts. F ions in the melt are found to be mainly coordinated to Ca ions but not to Al ions. The formation of loosely bonded Ca-2F complexes in the CaO-CaF_2-Al_2O_3-SiO_2 melts is confirmed since the cumulative coordination number for F around the Ca ion at around the equilibrated bond length is approximately 2. Due to the formation of Ca-2F complexes, Ca ions available to the network modifier are decreased so that the degree of the polymerization of Si units in CaO-CaF_2-Al_2O_3-SiO_2 system is increased. The amount of aluminate tetrahe-dra embedded in silicate three-dimensional network unit is gradually decreased by the substitution of F ions for O ions because the amount of the silicate three-dimensional network unit is increased due to the decrease of Ca ions available to the network modifier.
机译：通过分子动力学模拟研究了F离子对熔体聚合的影响，研究了不同F / O比的CaO-CaF_2-Al_2O_3-SiO_2体系的结构。发现熔体中的F离子主要与Ca离子配位，而不与Al离子配位。由于在CaO-CaF_2-Al_2O_3-SiO_2熔体中Ca离子在平衡键长附近的累积配位数大约为2，因此可以确认在CaO-CaF_2-Al_2O_3-SiO_2熔体中形成的Ca-2F配合物松散。络合物，减少了可用于网络改性剂的Ca离子，从而增加了CaO-CaF_2-Al_2O_3-SiO_2系统中Si单元的聚合度。用F离子代替O离子逐渐减少嵌入在硅酸盐三维网络单元中的铝酸盐四面体的数量，因为由于可利用的Ca离子的减少，增加了硅酸盐三维网络单元的数量。网络修饰符。

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