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Chin. Phys. B, 2021, Vol. 30(1): 016101    DOI: 10.1088/1674-1056/abb3e7

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

Yong-Liang Guo(郭永亮)1,2,†, Jun-Hong Wei(韦俊红)1, Xiao Liu(刘潇)1, Xue-Zhi Ke(柯学志)3, and Zhao-Yong Jiao(焦照勇)2,
1 School of Science and Henan Key Laboratory of Wire and Cable Structures and Materials, Henan Institute of Technology, Xinxiang 453003, China; 2 School of Physics, Henan Normal University, Xinxiang 453007, China; 3 School of Physics and Electronic Science, East China Normal University, Shanghai 200241, China
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: Corresponding author. E-mail:   

Cite this article: 

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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