矿物解理/断裂规律与晶面间距的弱相关性及证明

Weak correlation and proof of mineral cleavage/fracture nature with interplanar spacing

应用密度泛函理论、断裂键理论和晶体化学性质,定量研究了矿物解理/断裂的晶体化学机制以及与晶面间距(或面网间距)的关系。归纳发现,矿物常见解理/断裂面并不总是与晶面间距最大的晶面相对应,体现为弱相关性。理论计算结果表明,矿物常见解理/断裂面对应于表面能最低的晶面,而表面能与面网密度及晶面原子平均断裂键数τ正相关。晶面间距与面网密度正相关,意味着当晶面间距大的晶面成为常见解理/断裂面时,需通过降低晶面原子平均断裂键数τ值以降低表面能。然而,通过分析发现,晶面间距与晶面原子平均断裂键数τ的关联性差,从而使得晶面间距与矿物解理/断裂规律无直接关联性。本文的研究结果能够为矿物解理/断裂规律以及表面性质研究提供理论借鉴。

The crystal chemical mechanism of mineral cleavage/fracture and its relationship with interplanar spacing were quantitatively studied using density functional theory,broken bond theory,and crystal chemistry properties.It was found that the common cleavage/fracture planes of minerals do not always correspond to the crystal planes with the maximum interplanar spacing,showing a weak correlation.The theoretical calculations suggested that the common cleavage/fracture planes of minerals correspond to the crystal planes with the lowest surface energy,and the surface energy is positively correlated with the reticular density and the average broken bond numberτof the crystal plane atoms.The interplanar spacing is positively correlated with the reticular density,implying that when crystal planes with large interplanar spacing become common cleavage/fracture planes,the surface energy needs to be reduced by decreasing the average fracture bond numberτof the crystal plane atoms.However,the analysis revealed a poor correlation between the interplanar spacing andτ,which indicates that the interplanar spacing is not directly related to the cleavage/fracture patterns of minerals.The results of this study can provide theoretical insights for research on the cleavage/fracture patterns of minerals and surface properties.