https://doi.org/10.1140/epjb/s10051-023-00643-7
Regular Article - Computational Methods
Theoretical investigations of Zr-concentration influence on the thermodynamic, elastic, electronic, and structural stability of D022/L12-Al3Ti
1
Laboratoire des Matériaux et Génie Energétique (LMGE), Université 20 Août 1995-Skikda, 21000, Skikda, Algeria
2
Laboratoire d’Electrotechnique de Skikda (LES), Université 20 aout 1955-Skikda, 21000, Skikda, Algeria
3
Division of Fuel Technology, Department of Metallurgy, Draria Nuclear Research Center, BP 43, 16000, Draria, Alger, Algeria
4
Laboratoire LPR, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, BP 12, 23000, Annaba, Algeria
5
Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, 29000, Mascara, Algeria
6
Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, 11451, Riyadh, Saudi Arabia
7
Laboratory for Developing New Materials and Their Characterizations, Department of Physics, Faculty of Science, Ferhat Abbas University-Setif 1, 19000, Setif, Algeria
8
Physics Department, College of Science and General Studies, Alfaisal University, P.O. Box 50927, 11533, Riyadh, Saudi Arabia
d
hmeradji@yahoo.fr
f
rabah_khenata@univ-mascara.dz
j
sosaid@alfaisal.edu
Received:
27
September
2022
Accepted:
17
December
2023
Published online:
2
January
2024
A theoretical study was conducted to analyze electronic, elastic, and thermodynamic properties and the structural stability of the intermetallic materials Al3Ti1−xZrx for tetragonal-D022 and cubic-L12 structures carried out based on DFT. The findings indicate that the D022 phase has demonstrated more stability than the L12 phase and the possibility of a structural phase transition under pressure effect for concentrations x = 0.25 and x = 0.5. With increasing x concentration, the resulting lattice parameters drop. The density of states at the Fermi level, determines the electronic stability exhibited by these compounds. A pseudo-gap in proximity to the Fermi level implies the establishment of directional covalent bonding. The electronic structures support the phase stability results and show that the bonding in these compounds is more directed. Measurement techniques are employed to determine the number of bonding electrons per atom and the coefficient of electronic-specific heat. Both the mechanical as well as elastic properties of the considered alloys are examined. The findings demonstrate that all explored alloys are brittle, and D022 phase is stiffer than the L12 phase. The thermal characteristics are predicted via the quasi-harmonic Debye model.
Copyright comment Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
