Mineral cleavage nature and surface energy: Anisotropic surface broken bonds consideration
Mineral cleavage nature and surface energy: Anisotropic surface broken bonds consideration
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DOI：
10.1016/s1003-6326(14)63428-2
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发表时间：
2014-09-01
影响因子：
4.5
通讯作者：
Hu, Yue-hua
中科院分区：
文献类型：
--
作者：
Gao, Zhi-yong;Sun, Wei;Hu, Yue-hua
计算了立方晶系、四方晶系、六方晶系和正交晶系的硫化物、氧化物和盐类矿物的表面断裂键数。根据计算结果，分析了这些矿物的解理性质，并建立了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多数矿物的解理性质，预测的解理面与文献报道的解理面吻合较好。此外，还发现了表面断裂键密度与表面能直接相关的规律，其决定系数（R-2）大于0.8，表明表面断裂键密度是决定表面能的主导因素。因此，各向异性的表面断裂键密度可以用来预测矿物表面的稳定性和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 (R-2) 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.