To investigate the mechanism of surface modification of pure iron by atmospheric pressure plasma treatment (APPT), the surface wettability of pure iron was characterized by using a contact-angle measuring instrument, and the mechanical properties of pure iron were measured by a tensile testing machine and nanoindentation instrument. Molecular dynamics simulations were used to explain the modification mechanism of the surface wettability and the mechanical behavior of pure iron by APPT. The experimental results show that pure iron treated by APPT is superhydrophilic, with reduced tensile strength and surface hardness. This result agrees with the molecular dynamics simulation, which shows that the pure iron material hydrophilicity improved after APPT. The behavior was attributed to the formation of hydrogen bonds on the surface of the pure iron after APPT. The surface binding energy of the pure iron material increased between the water molecule and the residual N atom that was induced by APPT. The N atom that was introduced by the APPT led to Fe bond fracture, and the N atom reduced the Fe bond strength, which resulted in a reduction of material yield strength and microhardness.
Keywords: atmospheric pressure plasma treatment; molecular dynamics simulation; nanomechanics; pure iron; surface wettability; tensile property.