Abstract
First principle calculations were used to study micro-wear mechanism of diamond when diamond fly-cutting was performed on KDP (KH2PO4). Since the (001) surface of KDP is the relatively stable surface by analyzing the chemical bonds and surface energies, we choose the (001) surface of KDP to build the KDP/C interfaced models and KDP/C co-crystal model. According to the populations of interaction models, we can find that the preferential reaction between C and O/P atoms lead to the wear of tool.
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