In this paper, CoCrFeNiTi_x high entropy alloy (HEA) coatings were prepared on the surface of Q235 steel by laser cladding. The microstructure, microhardness, and corrosion resistance of the coatings were studied. The mechanism of their corrosion resistance was elucidated experimentally and by first-principles calculations. The results show that CoCrFeNiTi_0.1 adopts a face-centered cubic (FCC) phase, CoCrFeNiTi_0.3 exhibits an FCC phase and a tetragonal FeCr phase, and CoCrFeNiTi_0.5 adopts an FCC phase, a tetragonal FeCr phase, and a rhombohedral NiTi phase. The FCC phase, tetragonal FeCr phase, rhombohedral NiTi phase, and hexagonal CoTi phase are all observed in the CoCrFeNiTi_0.7 HEA. The alloys assume the dendritic structure that is typical of HEAs. Ni and Ti are enriched in the interdendritic regions, whereas Cr and Fe are enriched in the dendrites. With increasing Ti content, the hardness of the cladding layers also increases due to the combined effects of lattice distortion and dispersion strengthening. When exposed to a 3.5 wt.% NaCl solution, pitting corrosion is the main form of corrosion on the CoCrFeNiTi_x HEA surfaces. The corrosion current densities of CoCrFeNiTi_x HEAs are much lower than those of other HEAs. As the Ti content increases, the corrosion resistance is improved. Through X-ray photoelectron spectroscopy (XPS) and first-principles calculations, the origin of the higher corrosion resistance of the coatings is connected to the presence of a dense passivation film. In summary, the corrosion resistance and mechanical properties of CoCrFeNiTi_0.5 alloy are much better than the other three groups, which promotes the development of HEA systems with high value for industrial application.

In this paper, the (CoCrFeNi)₉₅Nb₅ high-entropy alloy (HEA) coating with a thickness of 500 μm on Q235 steel substrate was fabricated by plasma spraying. The microscopic results showed that a new Laves phase is formed in the (CoCrFeNi)₉₅Nb₅ HEA coating compared to the HEA powder, and elemental segregation occurs between the dendrites and the interdendrites of the coating, while the interdendritic phase enriches with the Cr and Nb. The phase composition change and elemental segregation behavior were mainly due to the faster cooling rate of the plasma spraying technique. At the junction of the coating and the substrate, the HEA coating bonded well to the substrate; in addition, the width of transition zone was merely 2 μm. The microhardness of the (CoCrFeNi)₉₅Nb₅ HEA coating was 321 HV0.5, which is significantly higher than that of the substrate. In terms of corrosion resistance, the (CoCrFeNi)₉₅Nb₅ HEA coating has good corrosion resistance in NaCl solution. Although the corrosion form was pitting corrosion, the pitting potential of the (CoCrFeNi)₉₅Nb₅ HEA coating was significantly higher than that of other coatings, which was mainly because of the dense passivation film formed by Cr and Nb on the surface of the coating. Once the passivation film was destroyed by Cl⁻, the selective corrosion occurred on the surface of the (CoCrFeNi)₉₅Nb₅ HEA coating. In summary, the (CoCrFeNi)₉₅Nb₅ HEA coating prepared by plasma spraying technology can significantly improve the corrosion resistance and mechanical properties of the Q235 steel substrate.

TiAl alloy represents a new class of light and heat-resistant materials. In this study, the effect of temperature, pressure, and grain size on the high-temperature creep properties of nanocrystalline TiAl alloy have been studied through the molecular dynamics method. Based on this, the deformation mechanism of the different creep stages, including crystal structure, dislocation, and diffusion, has been explored. It is observed that the high-temperature creep performance of nanocrystalline TiAl alloy is significantly affected by temperature and stress. The higher is the temperature and stress, the greater the TiAl alloy’s steady-state creep rate and the faster the rapid creep stage. Smaller grain size accelerates the creep process due to the large volume fraction of the grain boundary. In the steady-state deformation stage, two kinds of creep mechanisms are manly noted, i.e., dislocation motion and grain boundary diffusion. At the same temperature, the creep mechanism is dominated by the dislocation motion in a high-stress field, and the creep mechanism is dominated by the diffusion creep in the low-stress field. However, it is observed to be mainly controlled by the grain boundary diffusion and lattice diffusion in the rapid creep stage.

The PSI-graphene, a two-dimensional structure, was a novel carbon allotrope. In this paper, based on molecular dynamics simulation, the effects of stretching direction, temperature and vacancy defects on the mechanical properties of PSI-graphene were studied. We found that when PSI-graphene was stretched along 0° and 90° at 300 K, the ultimate strength reached a maximum of about 65 GPa. And when stretched along 54.2° and 155.2° at 300 K, the Young’s modulus had peaks, which were 1105 GPa and 2082 GPa, respectively. In addition, when the temperature was raised from 300 K to 900 K, the ultimate strength in all directions was reduced. The fracture morphology of PSI-graphene stretched at different angles was also shown in the text. In addition, the number of points removed from PSI-graphene sheet also seriously affected the tensile properties of the material. It was found that, compared with graphene, PSI-graphene didn’t have the negative Poisson’s ratio phenomenon when it was stretched along the direction of 0°, 11.2°, 24.8° and 34.7°. Our results provided a reference for studying the multi-angle stretching of other carbon structures at various temperatures.

We have investigated the glass formation ability of Cu-Zr alloy by molecular dynamics simulation of the deposition process. The atomistic structures of Zr_xCu_100−x metallic glass films have been systematically examined under the growth conditions of hypereutectic-eutectic, near-eutectic, and hypoeutectic regions by the radial distribution function and simulated X-ray diffraction. The structure analysis using Voronoi polyhedron index method demonstrates the variations of short-range order and five-fold local symmetry in Zr_xCu_100−x metallic glass films with respect to the growth conditions. We manifest that the five-fold local symmetry is sensitive to the kinetic energy of the depositing atoms. There is positive correlation between the degree of five-fold local symmetry and glass forming ability. Our results suggest that sputtering conditions greatly affect the local atomic structures and consequential properties. The glass forming ability could be scaled by the degree of five-fold local symmetry. Our study might be useful in optimizing sputtering conditions in real experiments, as well as promising implications in material design of advanced glassy materials.