Magnetron sputtering is one of the most commonly used deposition techniques, which has received considerable attention in industrial applications. In particular, owing to its compatibility with conventional fabrication processes, it can produce and fabricate high-quality dense thin films of a wide range of materials. In the present study, nitrogen (N) was combined with pure vanadium in order to form binary nitride to improve its mechanical and tribological performance. To evaluate the influence of nitrogen on the structure of the as-deposited vanadium nitride (VN) coatings, the following techniques were used: XPS, XRD, SEM, AFM and optical profilometry. The residual stresses were determined by the curvature method using Stoney’s formula. The hardness and Young’s modulus were obtained by nanoindentation measurements. The friction behavior and wear characteristics of the films were evaluated by using a ball-on-disk tribometer. The obtained results showed that the N/V ratio increased with increasing the N2 flow rate while the deposition rate decreased. The preferred orientation was changed from (200) to (111) as the N2 flow rate increased with the presence of V–N and V–O binding energies as confirmed by XPS analysis. The nitrogen addition resulted in a columnar morphology and a fine structure with fine surface roughness. The VN thin film containing 49.5 at.% of nitrogen showed the best performance: highest mechanical properties (hardness = 25 GPa), lowest friction coefficient (μ = 0.37) and lowest wear rate (Ws = 2.72 × 10−5 mm3N−1 m−1). A good correlation between the film microstructure, crystallite size, residual stress and mechanical and tribological properties was observed.

This paper presents a theoretical study using the full potential linearized augmented plane wave approach (FP-LAPW) based on the density functional theory (DFT) to predict the structural and electronic properties of RbCdF3 and TlCdF3 compounds. The exchange-correlation potential is treated by the local density approximation (LDA), generalized gradient approximation (GGA) and modified Beck-Johnson exchange potential (mBJ). The calculated structural properties such as the equilibrium lattice parameter, the bulk modulus and its pressure derivative are in good agreement with the available data. The obtained results for the band structure and the density of states (DOS) show that the RbCdF3 (TlCdF3) compound have an indirect band gap of 6.77 and 3.07 eV (5.70 and 3.66 eV) with TB-mBJ and WC method respectively. From the electronic transition from valence conduction bands to conduction bands the optical properties were calculated. The elastic constants were calculated using the energy deformation relationship, from these constants the other mechanical properties such as bulk modulus, shear modulus, Young modulus and Poisson ratio were calculate and comment. Lastly, the elastic anisotropy was discussed.

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The structural, elastic and anisotropic properties for rare earth manganites compound YMnO3 in ferromagnetic state with hexagonal structure, have been investigated using the ab initio calculations based on the density functional theory, this calculations were based on the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA). The agreement of the DFT (FP-LAPW) calculations including internal atomic relaxations, with the experimental data is very good. Other relevant quantities such as elastic constants, shear modulus, Young’s modulus, Poisson’s ratio, anisotropy factors, sound velocity, and Debye temperature have been calculated and discussed.