Promising prospects of aluminum alloys in the energy storage by DFT analysis
Ecole Supérieure en Sciences Appliquées, B.P. 230, 13000, Tlemcen, Algeria
2 Unité de Recherche Matériaux et Energies Renouvelables - URMER, Université de Tlemcen, Tlemcen, Algeria
Accepted: 3 December 2021
Published online: 3 January 2022
The structural, mechanical, elastic, electronic and thermoelectric properties of the transition metal aluminides TM-Al (TM = Ti, Fe and Co) using the density functional theory combined with semiclassical Boltzmann transport theory have been investigated. In this study, we have determined the equilibrium lattice parameters, mechanical and elastic properties and the chemical bonding from the density of states, which are in good agreement with the available theoretical and experimental results. We have found that the TM-Al are more covalent than metallic in character with a Poisson's ratios in the range of [0.22, 0.29]. The calculation of values of the bulk modulus reveals that 2FeAl: 2CoAl layers and FexTi1−xAl (x = 0.5) alloys are the most rigid materials. The anisotropic nature of these compounds in which ductility decreases from TiAl > CoAl > FeAl reveals that the TiAl is the most ductile with G/B = 0.48. These thermoelectric transport parameters have been determined and the optimal value of figure of merit ZT = 1 at 300 K for the FeAl has been detected. Thus, these materials are identified as potential candidates for use in energy storage applications such as batteries.
© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2021