The electronic structure, structural stability, mechanical, phonon, and optical properties of Zr₂GaC and Hf₂GaC MAX phases have been investigated under high pressure using first-principles calculations. Formation enthalpy of competing phases, elastic constants, and phonon calculations revealed that both compounds are thermodynamically, mechanically, and dynamically stable under pressure. The compressibility of Zr₂GaC is higher than that of Hf₂GaC along the c-axis, and pressure enhanced the resistance to deformation. The electronic structure calculations reveal that M₂GaC is metallic in nature, and the metallicity of Zr₂GaC increased more than that of Hf₂GaC at higher pressure. The mechanical properties, including elastic constants, elastic moduli, Vickers hardness, Poisson’s ratio anisotropy index, and Debye temperature, are reported with fundamental insights. The elastic constants C₁₁ and C₃₃ increase rapidly compared with other elastic constants with an increase in pressure, and the elastic anisotropy of Hf₂GaC is higher than that of the Zr₂GaC. The optical properties revealed that Zr₂GaC and Hf₂GaC MAX phases are suitable for optoelectronic devices in the visible and UV regions and can also be used as a coating material for reducing solar heating at higher pressure up to 50 GPa.

The novel ternary carbides and nitrides, known as MAX phase materials with remarkable combined metallic and ceramic properties, offer various engineering and technological applications. Using ab initio calculations based on generalized gradient approximation (GGA), local density approximation (LDA), and the quasiharmonic Debye model; the electronic, structural, elastic, mechanical, and thermodynamic properties of the M₂GaC (M = Zr, Hf) MAX phase were investigated. The optimized lattice parameters give the first reference to the upcoming theocratical and experimental studies, while the calculated elastic constants are in excellent agreement with the available data. Moreover, obtained elastic constants revealed that both the Zr₂GaC and Hf₂GaC MAX phases are brittle. The band structure and density of states analysis showed that these MAX phases are electrical conductors, having strong directional bonding between M-C (M = Zr, Hf) atoms due to M-d and C-p hybridization. Formation and cohesive energies, and phonon calculations showed that Zr₂GaC and Hf₂GaC MAX phases’ compounds are thermodynamically and dynamically stable and can be synthesized experimentally. Finally, the effect of temperature and pressure on volume, heat capacity, Debye temperature, Grüneisen parameter, and thermal expansion coefficient of M₂GaC (M = Zr, Hf) are evaluated using the quasiharmonic Debye model from the nonequilibrium Gibbs function in the temperature and pressure range 0–1600 K and 0–50 GPa respectively.

In this paper, a three-dimensional thermoelastic contact model of coated solids with the frictional heat partition considered is developed by introducing a frictional heat partition model. The influence coefficients of the temperature rise, normal displacement and stress components in the three-dimensional thermoelastic contact model are converted from their corresponding frequency response functions (FRFs) with a conversion method based on the fast Fourier transform (FFT), and the FRFs of solids coated with a homogeneous coating subjected to a coupled action of the mechanical loading and the frictional heat flux on its surface are deduced in the frequency domain by introducing a two-dimensional Fourier integral transform. The contact pressure and the frictional heat partition between the two bodies are solved by employing a fast numerical algorithm based on the conjugate gradient method (CGM) and a discrete convolution fast Fourier transformation (DC-FFT). Comparison between the solutions of the present model and those of a thermoelastic contact model in literature is conducted in order to validate the present model. Several specific conclusions on the effect of the sliding speed, thermoelastic properties and thickness of the coating are drawn based on the result of numerical investigation by utilizing the present model.

The high-power impulse magnetron sputtering (HiPIMS) technique is widely used owing to the high degree of ionization and the ability to synthesize high-quality coatings with a dense structure and smooth morphology. However, limited efforts have been made in the deposition of MAX phase coatings through HiPIMS compared with direct current magnetron sputtering (DCMS), and tailoring of the coatings’ properties by process parameters such as pulse width and frequency is lacking. In this study, the Cr₂AlC MAX phase coatings are deposited through HiPIMS on network structured TiBw/Ti6Al4V composite. A comparative study was made to investigate the effect of average power by varying frequency (1.2–1.6 kHz) and pulse width (20–60 μs) on the deposition rate, microstructure, crystal orientation, and current waveforms of Cr₂AlC MAX phase coatings. X-ray diffraction (XRD), scanning electron microscopy (SEM), and atomic force microscopy (AFM) were used to characterize the deposited coatings. The influence of pulse width was more profound than the frequency in increasing the average power of HiPIMS. The XRD results showed that ex situ annealing converted amorphous Cr-Al-C coatings into polycrystalline Cr₂AlC MAX phase. It was noticed that the deposition rate, gas temperature, and roughness of Cr₂AlC coatings depend on the average power, and the deposition rate increased from 16.5 to 56.3 nm/min. Moreover, the Cr₂AlC MAX phase coatings produced by HiPIMS exhibits the improved hardness and modulus of 19.7 GPa and 286 GPa, with excellent fracture toughness and wear resistance because of dense and column-free morphology as the main characteristic.

In this study, the effect of microstructure under various dose rates of plasma immersion ion implantation on 8Cr4Mo4V steel has been investigated for crystallite size, lattice strain and dislocation density. The phase composition and structure parameters including crystallite size, dislocation density and lattice strain have been investigated by X-ray diffraction (XRD) measurements and determined from Scherrer’s equation and three different Williamson–Hall (W-H) methods. The obtained results reveal that a refined crystallite size, enlarged microstrain and increased dislocation density can be obtained for the 8Cr4Mo4V steel treated by different dose rates of ion implantation. Compared to the crystallite size (15.95 nm), microstrain (5.69 × 10⁻³) and dislocation density (8.48 × 10¹⁵) of the dose rate of 2.60 × 10¹⁷ ions/cm²·h, the finest grain size, the largest microstrain and the highest dislocation density of implanted samples can be achieved when the dose rate rises to 5.18 × 10¹⁷ ions/cm²·h, the effect of refining is 26.13%, and the increment of microstrain and dislocation density are 26.3% and 45.6%, respectively. Moreover, the Williamson–Hall plots are fitted linearly by taking βcosθ along the y-axis and 4sinθ or 4sinθ/Y_hkl or 4sinθ(2/Y_hkl)^1/2 along the x-axis. In all of the W-H graphs, it can be observed that some of the implanted samples present a negative and a positive slope; a negative and a positive slope in the plot indicate the presence of compressive and tensile strain in the material.