A high-pressure study of Cr3C2by XRD and DFT

被引：3
|
作者：
Xiong, Lun [1 ]
Li, Qiang [1 ]
Yang, Cheng-Fu [1 ]
Xie, Qing-Shuang [1 ]
Zhang, Jun-Ran [2 ,3 ]
机构：
[1] Sichuan Univ Arts & Sci, Sch Intelligent Mfg, Dazhou 635000, Peoples R China
[2] Chinese Acad Sci, Multidiscipline Res Ctr, Inst High Energy Phys, Beijing 100049, Peoples R China
[3] Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China
来源：
CHINESE PHYSICS B | 2020年 / 29卷 / 08期
关键词：
equation of state; Cr3C2; high pressure; in-situXRD; first principles calculations; ELASTIC PROPERTIES; PHASE-TRANSITION; ZRC; CARBIDES; 1ST-PRINCIPLES; STABILITY; TITANIUM; NITRIDES; HARDNESS; CR3C2;
D O I：
10.1088/1674-1056/ab8c3d
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
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 K-0= 292 (18) GPa with K-0 '=3.25(0.85). In addition, the high-pressure compression behavior of Cr3C2 is studied by first principles calculations. The obtained bulk modulus of Cr(3)C(2)is 323 (1) GPa.
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页数：5
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