Electronic and structural properties of crystalline and amorphous (TaNbHfTiZr)C from first principles - Archive ouverte HAL
Article Dans Une Revue Journal of Physics: Condensed Matter Année : 2022

Electronic and structural properties of crystalline and amorphous (TaNbHfTiZr)C from first principles

Résumé

High entropy materials (HEMs) are of great interest for their mechanical, chemical and electronic properties. In this paper we analyse (TaNbHfTiZr)C, a carbide type of HEM, both in crystalline and amorphous phases, using density functional theory (DFT). We find that the relaxed lattice volume of the amorphous phase is larger, while its bulk modulus is lower, than that of its crystalline counterpart. Both phases are metallic with all the transition metals contributing similarly to the density of states close to the Fermi level, with Ti and Nb giving the proportionally largest contribution of states. We confirm that despite its great structural complexity, 2 × 2 × 2 supercells are large enough for reliable simulation of the presented mechanical and electronic properties by DFT.
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Dates et versions

hal-04118500 , version 1 (06-06-2023)

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Bram van der Linden, Tadeus Hogenelst, Roland Bliem, Kateřina Dohnalová, Corentin Morice. Electronic and structural properties of crystalline and amorphous (TaNbHfTiZr)C from first principles. Journal of Physics: Condensed Matter, 2022, 34 (42), pp.425403. ⟨10.1088/1361-648X/ac877d⟩. ⟨hal-04118500⟩
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