Abstract
Diamond like carbon (DLC) films exhibit high hardness and good wear resistance. However, their poor adhesion to the substrates limits their wide applications in the industry. Introducing an interlayer between steel substrate and the DLC film has been proved to be an effective method to overcome this drawback. Hence, the interfacial strength, electron transfer and bonding nature of Fe/C, Fe/Ti and Ti/C interface were investigated through first-principles calculations. Seven interface geometries with different stacking sequences were established. Three most stable interface configurations i.e. Fe/C-OT, Fe/Ti-SL and Ti/C-OT were selected for further investigation on their bonding nature and the electronic characteristic by the charge density difference and partial density of state (PDOS) calculations. The study shows that the bonding strength of the Fe/Ti and Ti/C interface are greater than the Fe/C interface by comparing the work of separation and interfacial energy. In other words, the introduction of Ti interlayer between the steel substrate and DLC film can increase the adhesion strength. According to charge density difference and PDOS analysis, it was demonstrated that FeC and TiC covalent bonds formed in both the Fe/C and Ti/C interfaces and the charge accumulation degree between Ti/C is stronger than that of Fe/C interface. This study provides a better comprehension for the mechanism of introducing Ti interlayer to improve adhesion between steel substrate and DLC film.
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