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Updated: Sep 1, 2025
Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Electronic and structural properties of crystalline and amorphous (TaNbHfTiZr)C from first principles
Bram van der Linden1, Tadeus Hogenelst2, Roland Bliem1,2
1Institute of Physics, University of Amsterdam, 1098 XH Amsterdam, The Netherlands.
Abstract:
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,2×2×2supercells are large enough for reliable simulation of the presented mechanical and electronic properties by DFT.
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