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利用Materials Studio软件计算研究几种属于立方、四方、六方或单斜晶系等不同晶系的典型硫化矿、氧化矿和含氧酸盐矿物的表面断裂键性质,分析这些矿物的解理特性,并建立表面断裂键密度与表面能的关系。结果表明:表面断裂键性质可以用来预测大部分矿物的解理特性,预测结果与文献报道一致。对于某种矿物,表面断裂键的密度与表面能成正比,决定系数R2皆大于0.8,表明表面断裂键的密度大小是决定表面能的关键因素。同时,表面断裂键的数目可用来预测矿物表面的稳定性及表面原子的反应活性。
Using Materials Studio software to study the surface rupture bond properties of several typical sulphide, oxide and oxysalt minerals belonging to different crystal systems of cubic, tetragonal, hexagonal or monoclinic, to analyze the cleavage properties of these minerals, And establish the relationship between surface rupture bond density and surface energy. The results show that the surface rupture bond properties can be used to predict the cleavage properties of most minerals. The prediction results are consistent with those reported in the literature. For some minerals, the density of surface rupture bonds is directly proportional to the surface energy, and the determination coefficients R2 are all greater than 0.8, indicating that the density of surface rupture bonds is the key factor in determining the surface energy. At the same time, the number of surface-breaking bonds can be used to predict the stability of the mineral surface and the surface atom reactivity.