A high-pressure study of Cr3C2 by XRD and DFT

Lun Xiong; Qiang Li; Cheng-Fu Yang; Qing-Shuang Xie; Jun-Ran Zhang

doi:10.1088/1674-1056/ab8c3d

Journals >Chinese Physics B >Volume 29 >Issue 8 >Page > Article

Chinese Physics B
Vol. 29, Issue 8, (2020)

A high-pressure study of Cr₃C₂ by XRD and DFT

Lun Xiong^1,†, Qiang Li¹, Cheng-Fu Yang¹, Qing-Shuang Xie¹, and Jun-Ran Zhang^2,3

Author Affiliations

¹School of Intelligent Manufacturing, Sichuan University of Arts and Science, Dazhou 635000, China

²Multidiscipline Research Center, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China

³School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China

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DOI: 10.1088/1674-1056/ab8c3d Cite this Article

Lun Xiong, Qiang Li, Cheng-Fu Yang, Qing-Shuang Xie, Jun-Ran Zhang. A high-pressure study of Cr₃C₂ by XRD and DFT[J]. Chinese Physics B, 2020, 29(8): Copy Citation Text

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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

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