A Molecular Dynamics Investigation of the Temperature Effect on the Mechanical Properties of Selected Thin Films for Hydrogen Separation.

In this study, we performed nanoindentation test using the molecular dynamic (MD) approach on a selected thin film of palladium, vanadium, copper and niobium coated on the vanadium substrate at a loading rate of 0.5 Å/ps. The thermosetting control is applied with temperature variance from 300 to 700 K to study the mechanical characteristics of the selected thin films. The effects of temperature on the structure of the material, piling-up phenomena and sinking-in occurrence were considered. The simulation results of the analysis and the experimental results published in this literature were well correlated. The analysis of temperature demonstrated an understanding of the impact of the behaviour. As the temperature decreases, the indentation load increases for loading and unloading processes. Hence, this increases the strength of the material. In addition, the results demonstrate that the modulus of elasticity and thin-film hardness decreases in the order of niobium, vanadium, copper and palladium as the temperature increases.