A high-pressure study of Cr3C2 by XRD and DFT  

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

机构地区：[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

出　　处：《Chinese Physics B》2020年第8期381-385,共5页中国物理B（英文版）

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

摘　　要：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.

关 键 词：equation of state CR3C2 high pressure in-situ XRD first principles calculations 

分 类 号：O614.611[理学—无机化学]