Structural, mechanical, electronic properties, and Debye temperature of quaternary carbide Ti3NiAl2C ceramics under high pressure: A first-principles study

doi:10.1088/1674-1056/abca20

Abstract Quaternary carbide Ti₃NiAl₂C ceramics has been investigated as a potential nuclear fusion structural material, and it has advantages in certain aspects compared with Ti₂AlC, Ti₃AlC₂, and Ti₃SiC₂ structural materials. In this paper, quaternary carbide Ti₃NiAl₂C ceramics is pressurized to investigate its structural, mechanical, electronic properties, and Debye temperature. Quaternary carbide Ti₃NiAl₂C ceramics still maintains a cubic structure under pressure (0-110 GPa). At zero pressure, quaternary carbide Ti₃NiAl₂C ceramics only has three bonds: Ti-Al, Ni-Al, and Ti-C. However, at pressures of 20 GPa, 30 GPa, 40 GPa, 60 GPa, and 70 GPa, new Ti-Ni, Ti-Ti, Al-Al, Ti-Al, and Ti-Ti bonds form. When the pressure reaches 20 GPa, the covalent bonds change to metallic bonds. The volume of quaternary carbide Ti₃NiAl₂C ceramics can be compressed to 72% of its original volume at most. Pressurization can improve the mechanical strength and ductility of quaternary carbide Ti₃NiAl₂C ceramics. At 50-60 GPa, its mechanical strength can be comparable to pure tungsten, and the material changes from brittleness to ductility. However, the degree of anisotropy of quaternary carbide Ti₃NiAl₂C ceramics increases with the increasing pressure. In addition, we also investigated the Debye temperature, density, melting point, hardness, and wear resistance of quaternary carbide Ti₃NiAl₂C ceramics under pressure.

Keywords: quaternary carbide Ti₃NiAl₂C ceramics structural properties mechanical properties electronic properties Debye temperature first-principles

Received: 02 October 2020
Revised: 02 November 2020
Accepted manuscript online: 13 November 2020

PACS:	62.20.-x	(Mechanical properties of solids)
	62.20.de	(Elastic moduli)
	62.20.fk	(Ductility, malleability)
	62.20.mj	(Brittleness)

Fund: Project supported by Fujian Science & Technology Innovation Laboratory for Energy Devices of China (21C-LAB) (Grant No. 21C-OP-202013), the National Natural Science Foundation of China (Grant No. 12064027), the International Science and Technology Cooperation Program of China (Grant No. 2015DFA61800), and the Scientific Research Fund of Jiangxi Provincial Education Department, China (Grant No. GJJ180973).

Corresponding Authors: ^†Corresponding author. E-mail: jiangdiyou2005@163.com

Cite this article:

Diyou Jiang(姜迪友), Wenbo Xiao(肖文波), and Sanqiu Liu(刘三秋) Structural, mechanical, electronic properties, and Debye temperature of quaternary carbide Ti₃NiAl₂C ceramics under high pressure: A first-principles study 2021 Chin. Phys. B 30 036202

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Structural, mechanical, electronic properties, and Debye temperature of quaternary carbide Ti3NiAl2C ceramics under high pressure: A first-principles study

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Structural, mechanical, electronic properties, and Debye temperature of quaternary carbide Ti₃NiAl₂C ceramics under high pressure: A first-principles study