Background: Graphitization behavior of diamond has received an increasing interest in nanoscale machining of some hard and brittle materials. Diamond has always been an important and excellent tool material in cutting area. However, the graphitization of the diamond tool is inevitable when it was used in special conditions. It is indicated that the graphitization of diamond crystal has great influence on the wear resistance of diamond cutting tool. The graphitization behavior needs to be investigated extensively in nanoscale with an atomic view. Molecular dynamics simulation provides a useful tool for understanding of the graphitization mechanism of diamond. The investigation on graphi-tization behavior of single crystal diamond can also provide a useful reference for the application of diamond cutting tool.Materials and.
Methods: In this paper, a molecular dynamics (MD) diamond crystal model is built to examine the graphitization behavior of diamond under various conditions. The sixfold ring method was employed to identify the structural characteristics of graphite and diamond. The effects of temperature and crystal orientation on the graphitization of diamond have been revealed. Considering the effect of temperature, the anisotropy of diamond graphitization against various crystal planes is presented and discussed carefully. The nano-metric cutting model of diamond tool evaluated by the sixfold ring meth-od also proves the graphitization mechanisms in atomic view.
Results: Results indicate that the sixfold ring method is a reliable method to evaluate the graphitization behavior of diamond crystal. There exists a critical temperature of the graphitization of diamond. The results also show that {111} plane is more easy to get graphitization as compared with other crystal planes. However, {100} plane of diamond model presents the highest anti-graphitization property.
Conclusion: The obtained results have provided the in-depth understanding on the wear of diamond tool in nano-metric machining and underpin the development of diamond cutting tool.
Keywords: Graphitization; crystal diamond; crystallographic orientation; molecular dynamics; nano-metric cutting; sixfold ring.