Citation

Yong, Yik Seng and Chang, Yee Hui Robin and Low, Lay Chen and Lim, Thong Leng and Yoon, Tiem Leong (2022) Pressure‐induced enhancement of mechanical performance in ZrC system. International Journal of Quantum Chemistry. ISSN 0020-7608

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Abstract

Superhard materials are indispensable for use in cutting and polishing, as well as for nuclear reactor construction. As a candidate for hard material, ZrC has been extensively studied but not in its pressurized phase. Through evolutionary algorithm and density functional theory, we narrowed down the stoichiometry of Zr and C elements at various elevated pressures. The semimetal property of Zr4C4 continues to exist at high pressures but with lower electrical conductivity. Ionic and covalent bonding coexist around the pseudogap for high pressure phases. Both elastic constants and elastic moduli are found to increase steadily with surrounding pressure, connoting the superior mechanical and thermal characteristics of Zr4C4. This can be seen in the increased hardness values, higher melting temperatures, and better machinability indices for Zr4C4 as pressure rises. The predicted G/B and Poison's ratios have both agreed that Zr4C4 exhibits a transition from brittle to ductile behavior when the applied pressure goes above 85 GPa, displaying an overall improved mechanical performance.

Item Type:	Article
Uncontrolled Keywords:	Mechanical performance
Subjects:	T Technology > TJ Mechanical Engineering and Machinery > TJ268-740 Steam engineering > TJ603-695 Locomotives
Divisions:	Faculty of Engineering and Technology (FET)
Depositing User:	Ms Nurul Iqtiani Ahmad
Date Deposited:	03 Mar 2022 02:41
Last Modified:	03 Mar 2022 02:41
URII:	http://shdl.mmu.edu.my/id/eprint/10021

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