New insights into first-principles assessment of crystallographic plane fracture in minerals: Case studies on representative surfaces of Ilmenite, diopside, and olivine

The mechanisms of cleavage and crystal plane exposure in mineral crystals are crucial for accurately identifying exposed mineral surfaces. Currently, both fracture energy density (S_c) and surface energy (γ_s) can indicate the relative ease of cleavage along different crystal planes for simple A_nB_m-type minerals. However, when predicting the exposed surfaces of complex crystal minerals with multiple types of chemical bonds and varying bond quantities within the unit cell, the methods based on fracture energy density and surface energy are somewhat insufficient. Therefore, there is a pressing need to explore a more efficient and reliable approach. This paper uses the typical crystal plane of ilmenite, diopside, and olivine as examples. By applying first-principles calculations, it proposes a crystal plane fracture energy calculation method based on surface energy. This method can quickly and accurately assess the fracture ease of various minerals along different crystal planes, reveal the exposure patterns of terminal surfaces on the crystal planes, and provide a universal and precise approach for predicting the properties of exposed mineral crystal surfaces.