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。%The population of surface broken bonds of some typical sulfide, oxide and salt-type minerals which may belong to cubic, tetragonal, hexagonal, or orthorhombic system, were calculated. In terms of the calculation results, the cleavage natures of these minerals were analyzed, and the relationship between surface broken bonds density and surface energy was also established. The results show that the surface broken bonds properties could be used to predict the cleavage nature of most of minerals, and the predicted cleavage planes agree well with those reported in previous literature. Moreover, this work explored a rule that, surface broken bonds density is directly related to surface energy with determination coefficient (R2) of over 0.8, indicating that the former is a dominant factor to determine the latter. Therefore, anisotropic surface broken bonds density can be used to predict the stability of mineral surface and the reactivity of surface atoms.
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