A high-pressure study of Cr3C2 by XRD and DFT

doi:10.1088/1674-1056/ab8c3d

Abstract The equation of state (EOS) of Cr₃C₂ at high pressure is studied by the synchrotron radiation x-ray diffraction (XRD) in a diamond anvil cell (DAC) at ambient temperature, and density functional theory (DFT). The XRD analysis shows that the orthorhombic structure is maintained to a maximum pressure of 44.5 GPa. The XRD data show that the bulk modulus is K₀=292 (18) GPa with K₀'=3.25(0.85). In addition, the high-pressure compression behavior of Cr₃C₂ is studied by first principles calculations. The obtained bulk modulus of Cr₃C₂ is 323 (1) GPa.

Keywords: equation of state Cr₃C₂ high pressure in-situ XRD first principles calculations

Received: 14 February 2020
Revised: 06 April 2020
Accepted manuscript online:

PACS:	64.30.Jk	(Equations of state of nonmetals)
	64.60.-i	(General studies of phase transitions)
	07.35.+k	(High-pressure apparatus; shock tubes; diamond anvil cells)
	61.05.cp	(X-ray diffraction)

Fund: Project supported by the Project of Ph. D. Special Research of Sichuan University of Arts and Science, China (Grant No. 2019BS006Z) and the Fund from the Chinese Academy of Sciences (Grant Nos. KJCX2-SW-N03 and KJCX2-SW-N20).

Corresponding Authors: Lun Xiong, Jun-Ran Zhang
E-mail: 1094129778@qq.com;zhangjunran@ihep.ac.cn

Cite this article:

Lun Xiong(熊伦), Qiang Li(李强), Cheng-Fu Yang(杨成福), Qing-Shuang Xie(谢清爽), Jun-Ran Zhang(张俊然) A high-pressure study of Cr₃C₂ by XRD and DFT 2020 Chin. Phys. B 29 086401

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A high-pressure study of Cr3C2 by XRD and DFT

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A high-pressure study of Cr₃C₂ by XRD and DFT