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应用量子化学从头算方法探讨了Ａｌ２Ｏ３－Ｃ材料的碱蚀产物钾霞石与白榴石对Ａｌ２Ｏ３－Ｃ材料的物理、化学性能的影响机理，给出了合理的微观解释．研究表明，Ａｌ２Ｏ３－Ｃ材料在高温碱蚀条件下，其中的Ａｌ２Ｏ３和ＳｉＯ２与Ｋ２Ｏ或Ｋ２ＣＯ３形成ＫＡｌＳｉＯ４及ＫＡｌＳｉ２Ｏ６Ｆ６．使原Ａｌ２Ｏ３中的原子间距增大，结构改变，原子间结合力大大下降．原Ａｌ２Ｏ３的Ａｌ－Ｏ键序值Ｂｏｎ＝０．１１６６１９变为钾霞石中Ｋ－Ｏ的Ｂｏｎｍａｘ＝０．０８９３７２，白榴石中Ｋ－Ｏ的Ｂｏｎｍａｘ＝０．０２１０８７．从而造成原耐火材料的碱蚀破坏．
The mechanism of the influence of kalimentite and leucite on the Al2O3-C material on the physical and chemical properties of Al2O3-C material was discussed by means of ab initio calculation method and a reasonable microscopic explanation was given. The results show that the Al2O3-C material forms KAlSiO4 and KAlSi2O6F6 with K2O or K2CO3 under high temperature and alkaline etching conditions. So that the original Al 2 O 3 in the atomic spacing increases, the structure changes, greatly reduced the binding force between atoms. The Al-O bond value of the original Al 2 O 3 Bon = 0.116619 becomes Bonmax = 0.089372 for K-O in kernite, and Bonmax = 0.021087 for K-O in leucite. Resulting in the original erosion of the refractory material erosion.