Fluorine effect on adhesion and adhesive transfer at iron/diamond interfaces

In this work, using a first principles methodology, the fluorine terminated diamond surfaces were selected to understand the adhesion between iron and fluorine terminated diamond interfaces. In order to minimize the lattice mismatch between the iron and diamond, the fcc Fe was used in this investigation. We find that F atoms transferring to Fe surface facilitates the graphitization of fluorine-free diamond surface. Graphitization could well illustrate the tribological properties of iron and fluorine terminated diamond interfaces. The calculated results were well in consistence with the experiments.