Ab initio study on crystal structure and phase stability of ZrC2 under high pressure

doi:10.1088/1674-1056/abb3e7

Abstract The structural stabilities and crystal evolution behaviors of the hyper stoichiometric compound ZrC₂ (carbon rich; C/Zr > 1.0) are studied under ambient and high pressure conditions using first-principles calculations in combination with the particle-swarm optimization algorithm. Six viable structures of ZrC₂ in P2₁/c, Cmmm, Cmc2₁, P4₂/nmc, Immm and P6/mmm symmetries are identified. These structures are dynamically stable as their phonon spectra have no imaginary modes at zero pressure or at the selected high-pressure points. Among them, the P2₁/c phase represents the ground state structure, whereas P2₁/c, P4₂/nmc, Immm and P6/mmm phases are part of the phase transition series. The phase order and critical pressures of the phase transition are determined to be approximately 300 GPa according to the equation of states and enthalpy. Furthermore, the mechanical and electronic properties are investigated. The P2₁/c and Cmc2₁ phases display a semi-metal nature, whereas the P4₂/nmc, Immm, P6/mmm and Cmmm phases exhibit a metallic nature. Moreover, the present study reveals considerable information regarding the structural, mechanical and electronic properties of ZrC₂, thereby providing key insights into its material properties and evaluating its behavior in practical applications.

Keywords: crystal structure phase transition mechanical property electronic band first-principles calculation

Received: 04 May 2020
Revised: 21 August 2020
Accepted manuscript online: 01 September 2020

PACS:	61.05.-a	(Techniques for structure determination)
	61.50.Ks	(Crystallographic aspects of phase transformations; pressure effects)
	62.20.-x	(Mechanical properties of solids)
	62.50.-p	(High-pressure effects in solids and liquids)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11904081 and 11975100), the Basic Research Program of Education Bureau of Henan Province, China (Grant No. 20A140007), and Research Initiation Fund of Henan Institute of Technology (Grant No. KQ1817).

Corresponding Authors: ^†Corresponding author. E-mail: ylguo@hait.edu.cn ^‡Corresponding author. E-mail: zhy_jiao@htu.cn

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Yong-Liang Guo(郭永亮), Jun-Hong Wei(韦俊红), Xiao Liu(刘潇), Xue-Zhi Ke(柯学志), and Zhao-Yong Jiao(焦照勇) Ab initio study on crystal structure and phase stability of ZrC₂ under high pressure 2021 Chin. Phys. B 30 016101

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Ab initio study on crystal structure and phase stability of ZrC₂ under high pressure

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