https://doi.org/10.1140/epjp/s13360-023-04121-y
Regular Article
First-principles calculations to investigate elastic anisotropy, lattice dynamic, and thermodynamic properties of Hf-W and Hf-Mo laves phase
1
Laboratoire de physique des materiaux, Ammar Thelidji University of Laghouat, B.P.73G, Route de Ghardaïa, Laghouat, Algeria
2
Physics Department, College of Science and General Studies, Alfaisal University, P.O. Box 50927, 11533, Riyadh, Saudi Arabia
Received:
23
January
2023
Accepted:
19
May
2023
Published online:
30
May
2023
Laves phase intermetallic compounds have attracted great attention, due to their excellent physic–chemical properties, which make them potential candidates for many technological applications, such as superconductors and hydrogen storage materials. In this work, structural, elastic, electronic, and related dynamic and thermodynamic properties of HfW2 and HfMo2 intermetallic Laves phases have been investigated using first-principles calculations. The metallic conductivity is observed for both compounds. The analysis of the bonding characteristics of these compounds reveals the presence of mixed covalent, ionic, and basic bonds. The estimated elastic constants were used to determine the Debye temperature of HfW2 and HfMo2. The melting temperatures were computed and show good agreement with experimental values. The thermal conductivity of these compounds was also predicted. Our findings provide valuable insights into the properties of Laves phase intermetallic compounds.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2023. 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.
