Comparative theoretical study of nickel-based Superalloys: AlNi3 and ScNi3
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 t...
| Autores: | , , , , , |
|---|---|
| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2021 |
| País: | México |
| Institución: | UNIVERSIDAD AUTÓNOMA DEL ESTADO DE HIDALGO |
| Repositorio: | PÄDI Boletín Científico de Ciencias Básicas e Ingeniería del ICBI |
| Idioma: | español |
| OAI Identifier: | oai:repository.uaeh.edu.mx:article/7986 |
| Acceso en línea: | https://repository.uaeh.edu.mx/revistas/index.php/icbi/article/view/7986 |
| Access Level: | acceso abierto |
| Palabra clave: | Nickel-based superalloys Scandium DFT SIESTA Superaleacions base Níquel Escandio |
| Sumario: | 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. |
|---|