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.
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References
A. E. Ares, M. J. Kaufma y C.E. Schvezov (2003) Formación de cadenas de Freckles en superaleaciones base Níquel. Universidad Nacional de Misiones, Félix de Azara.
A. Jain, G. Hautier, SP Ong, C. Moore, C. Fischer, K. Persson, G. Ceder., (2011) Entalpías de formación mediante la combinación de cálculos GGA y GGA + U. Physical Review B, 84 (4), 045115.