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Chin. Phys. B, 2020, Vol. 29(8): 086401    DOI: 10.1088/1674-1056/ab8c3d
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

A high-pressure study of Cr3C2 by XRD and DFT

Lun Xiong(熊伦)1, Qiang Li(李强)1, Cheng-Fu Yang(杨成福)1, Qing-Shuang Xie(谢清爽)1, Jun-Ran Zhang(张俊然)2,3
1 School of Intelligent Manufacturing, Sichuan University of Arts and Science, Dazhou 635000, China;
2 Multidiscipline Research Center, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China;
3 School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China
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      Published:  05 August 2020
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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