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

• Published in: Journal of Molecular Modeling Vol. 26; no. 10; p. 284
• Main Authors: Hong, Dan, Zeng, Wei, Yang, Ning, Tang, Bin, Liu, Qi-Jun
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Science and Business Media LLC 24.09.2020; Springer Berlin Heidelberg; Springer Nature B.V
• Subjects: Atomic properties; Characterization and Evaluation of Materials; Chemical bonds; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Cutting tools; Cutting wear; Diamond machining; Diamond tools; First principles; Flying cutting; Interaction models; Molecular Medicine; Original Paper; Potassium phosphates; Theoretical and Computational Chemistry; Tool wear; Wear mechanisms; Populations; Wear mechanism; First principle calculations; KDP; Stress
• ISSN: 1610-2940; 0948-5023; 0948-5023
• DOI: 10.1007/s00894-020-04554-7

First principle calculations were used to study micro-wear mechanism of diamond when diamond fly-cutting was performed on KDP (KH 2 PO 4 ). 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.