A high-pressure study of Cr3C2 by XRD and DFT

doi:10.1088/1674-1056/ab8c3d

中国物理B ›› 2020, Vol. 29 ›› Issue (8): 86401-086401.doi: 10.1088/1674-1056/ab8c3d

• SPECIAL TOPIC—Ultracold atom and its application in precision measurement • 上一篇下一篇

A high-pressure study of Cr₃C₂ by XRD and DFT

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)

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

收稿日期:2020-02-14 修回日期:2020-04-06 出版日期:2020-08-05 发布日期:2020-08-05
通讯作者: Lun Xiong, Jun-Ran Zhang E-mail:1094129778@qq.com;zhangjunran@ihep.ac.cn
基金资助:
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).

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

Received:2020-02-14 Revised:2020-04-06 Online:2020-08-05 Published:2020-08-05
Contact: Lun Xiong, Jun-Ran Zhang E-mail:1094129778@qq.com;zhangjunran@ihep.ac.cn
Supported by:
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).

摘要/Abstract

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, Cr₃C_2, high pressure, in-situ XRD, first principles calculations

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.

Key words: equation of state, Cr₃C_2, high pressure, in-situ XRD, first principles calculations

中图分类号: (Equations of state of nonmetals)

64.30.Jk

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)

熊伦, 李强, 杨成福, 谢清爽, 张俊然. A high-pressure study of Cr₃C₂ by XRD and DFT[J]. 中国物理B, 2020, 29(8): 86401-086401.

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[J]. Chin. Phys. B, 2020, 29(8): 86401-086401.

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A high-pressure study of Cr₃C₂ by XRD and DFT

A high-pressure study of Cr₃C₂ by XRD and DFT

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