The micro-wear mechanism of diamond during diamond tool fly-cutting KDP (KH₂PO₄) from first principle calculations

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.