Computational analysis of the physical properties of AlNi ıntermetallic compound: pressure effect

Some physical properties of AlNi alloy, which is known to be suitable for high-temperature applications, were analyzed theoretically by the DFT method under pressure. Structural parameters were calculated by fitting the Murnaghan equation, and the variation of lattice constant and volume values with pressure increase was determined. Mechanical properties were analyzed by the stress–strain method, and their changes with pressure were determined. Young’s modulus, shear modulus, and Poisson’s ratio anisotropy properties as mechanical properties were evaluated with the EIAM program in 2D and 3D. The electronic properties and the mechanical properties of the AlNi alloy were emphasized. The charge density and bond structure of the AlNi alloy were evaluated. By determining the vibration properties, it was concluded that the AlNi alloy is dynamically stable at 0 GPa and 50 GPa.