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- W3049933376 abstract "Abstract The relationship between the fracture surface and mechanical properties of siderite and hematite was studied by density functional theory (DFT). The mechanical properties of crystals with an O-vacancy defect were also investigated to take into account the ubiquitous defects present in both minerals. Colored contour surfaces were generated to illustrate the elastic anisotropy of siderite and hematite with or without a defect. The calculated elastic-constant matrixes showed that shear deformation is the most likely deformation type in the crystals with or without a defect. The O-vacancy defect in both mineral types alters their crystal. Specifically, for siderite, the B/G ratio decreased to 1.66 in the presence of this defect, indicating a significant change in the brittle/ductile behavior of the crystal. The contour surfaces indicated that the symmetry of the distribution of mechanical properties was unaffected by the defects. For both siderite and hematite, the diagonal surfaces were weakest, so the (110), (101), and (011) planes were predicted to be the most commonly fractured surfaces. This was consistent with the surface fracture behavior of trigonal systems according to previous literature. This study provides a novel understanding of the link between the fracture surface and the mechanical properties of crystals." @default.
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- W3049933376 date "2020-10-01" @default.
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- W3049933376 title "Density functional theory calculation of fracture surfaces of siderite and hematite" @default.
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- W3049933376 doi "https://doi.org/10.1016/j.powtec.2020.08.041" @default.
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