MD-Simulation of Duty Cycle and TaN Interlayer Effects on the Surface Properties of Ta Coatings Deposited by Pulsed-DC Plasma Assisted Chemical Vapor Deposition

Document Type: Original Article


1 Department of Chemical and Materials Engineering, Buein Zahra Technical University, Buein Zahra, Iran

2 Faculty of Materials and Metallurgical Engineering, Semnan University, Semnan, Iran


In this work, molecular dynamics (MD) simulations were employed to investigate the effects of duty cycle changes and utilization of tantalum nitride interlayer on the surface roughness and adhesion of Ta coating deposited by pulsed-DC plasma assisted chemical vapor deposition. To examine the simulation results, some selected deposition conditions were experimentally implemented and characterized through scanning electron microscopy, atomic force microscopy (AFM) and microscratch tests. The Ta and Ta/TaN coatings were deposited on AISI316L stainless steel substrate in a plasma atmosphere consist of Ar, H2, N2 and TaCl5 vapor at 350 °C. The results showed that at the same duty cycles the surface roughness of Ta/TaN coating is at least 40% less than that of the single layer Ta coating. By increasing the duty cycle from 17 to 40%, the surface roughness significantly decreases about 80%. This is attributed to the further exposure of surface against high energy ions bombardment at higher duty cycles. The presence of TaN interlayer due to its lower lattice mismatch with Ta (under 2%), contributes to the nucleation of Ta grains which consequently leads to reducing the surface roughness. The enhanced adhesion of the Ta coatings on TaN is discussed in view of improving the interfacial stresses as shown by the MD simulations. The MD simulations results were shown to be in good agreement with the experimental data.