A high-pressure study of Cr3C2 by XRD and DFT**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).

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 . 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.