Comparative theoretical study of nickel-based Superalloys: AlNi3 and ScNi3

Abstract

     In the present comparative theoretical study, the SIESTA code is used, using the Density Functional Theory (DFT) as a basis, carrying out the modelling and optimization of the Ni: AlNi₃ and ScNi₃ base superalloys in their cubic crystalline phase centered on the faces (FCC) to understand structural, electronic and optical properties. Employing the base pseudopotential: Generalized Gradient Approximation (GGA) by the author Perdew-Burke-Ernzerhof (PBE). For AlNi₃ a network parameter of a0 = 3.568 Å was obtained and for ScNi₃ a network parameter of a0 = 3.681 Å, showing that both structures have a direct electronic transition with a polarized double spin base and a forbidden bandwidth of 0.00 eV, obtaining favourable and argumentative band structures from its faithful application of both materials in the blades of gas turbines in the aeronautical industry.