Add time:07/24/2019         Source:sciencedirect.com

The structural, electronic, mechanical, thermal and transport properties of parent binary diborides viz., ScB2, TiB2, VB2, ZrB2 and newly proposed ternary Zr0.5Sc0.5B2, Zr0.5Ti0.5B2, Zr0.5V0.5B2, Ti0.5Sc0.5B2 and Ti0.5V0.5B2 ultra-high-temperature ceramics (UHTC) are discussed. This leads to the possibility of analysing of the hardness enhancement in the proposed ternary diborides through ab-initio calculations. Non-vanishing energy bands at the Fermi energy level confirm the electronic mobility and the metallic nature of these materials. The occurrence of the pseudo-gap is rather found to be predominant in binary ZrB2/TiB2 and in ternary Zr0.5Ti0.5B2 materials. The Lifshitz type of transition is identified in Zr0.5Sc0.5B2, Zr0.5Ti0.5B2, and Zr0.5V0.5B2 as intermetallic. Ternary addition of transition metals such as scandium/titanium/vanadium with each of TiB2 and ZrB2 turn out their respective Fermi surfaces as with different shapes. Star-like six-fold symmetric hole-type conductivity is identified along the Γ-A direction of Fermi surface of Zr0.5Sc0.5B2, Zr0.5V0.5B2, Ti0.5Sc0.5B2, and Ti0.5V0.5B2 ternary borides. In view of the superhard nature of the proposed ternary materials, there is a good chance of considering Zr0.5Sc0.5B2 and Ti0.5Sc0.5B2 materials to be a sort of superhard based on their Vicker’s microhardness value, strong covalent bonding, and Poisson’s ratio. The melting temperature of present ternary borides lies above 2000 K. The Transport properties of both binary and ternary materials are further examined using the semi-classical Boltzmann equation for temperatures that range from 100 K to 800 K. The maximum value of ‘κe’ and ‘σ’ among ternary is found to be 41.7663 W/m K for Zr0.5V0.5B2 alloy and 6.08 × 106 Ω−1 m−1 for Ti0.5V0.5B2 at 300 K.

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