A high-pressure study of Cr3C2 by XRD and DFT

Lun Xiong; Qiang Li; Cheng-Fu Yang; Qing-Shuang Xie; Jun-Ran Zhang

doi:10.1088/1674-1056/ab8c3d

Journals >Chinese Physics B >Volume 29 >Issue 8 >Page > Article

Chinese Physics B
Vol. 29, Issue 8, (2020)

A high-pressure study of Cr₃C₂ by XRD and DFT

Lun Xiong^1、†, Qiang Li¹, Cheng-Fu Yang¹, Qing-Shuang Xie¹, and Jun-Ran Zhang^2、3

Author Affiliations

¹School of Intelligent Manufacturing, Sichuan University of Arts and Science, Dazhou 635000, China

²Multidiscipline Research Center, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China

³School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China

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DOI: 10.1088/1674-1056/ab8c3d Cite this Article

Lun Xiong, Qiang Li, Cheng-Fu Yang, Qing-Shuang Xie, Jun-Ran Zhang. A high-pressure study of Cr₃C₂ by XRD and DFT[J]. Chinese Physics B, 2020, 29(8): Copy Citation Text

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Crystal structure of Cr3C2 in ambient condition.

Fig. 1. Crystal structure of Cr₃C₂ in ambient condition.

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SEM image of Cr3C2 sample in ambient conditions.

Fig. 2. SEM image of Cr₃C₂ sample in ambient conditions.

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Fig. 3. Representative powder XRD of Cr₃C₂ in ambient conditions with each peak marked by corresponding Miller indices, and x-ray wavelength λ = 1.5406 Å.

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Fig. 4. Representative XRD patterns of Cr₃C₂ under different pressures.

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Fig. 5. Compressibility of lattice parameters of Cr₃C₂ and calculation result in generalized-gradient approximation (GGA).

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Fig. 6. Compression curve of Cr₃C₂ derived from lattice parameters, with Birch–Murnaghan fitting line based on experimental data (blue) and Birch–Murnaghan equation fitting to theoretical calculation result (red dotted).

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Fig. 7. Calculated band structure of Cr₃C₂ at (a) 0 GPa, (b) 10 GPa, (c) 20 GPa, and (d) 30 GPa.

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Fig. 8. Calculated total DOS and PDOS of Cr₃C₂ at (a) 0 GPa, (b) 10 GPa, (c) 20 GPa, and (d) 30 GPa.

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Solids	Methods	K₀/GPa	$K_{0}^{'}$
Cr3C2	present-Exp.	292(18)	3.25(0.85)
	present-Cal.	323(1)GGA
TiC	Exp.	233,[17] 263,[18] 240[19]	–
	Cal.	252.80,[20] 273,[21] 251,[22] 257,[18] 228,[23] 270[24]	4.05[20]
ZrC	Exp.	234,[18] 223,[25,26] 230,[27] 207,[28] 220[29] 222.88,[20] 237,[21] 217,[30] 224.3,[31] 217.7[32]	–
	Cal.	232,[33] 224,[34] 225,[35] 230.5,[36] 229,[37] 265[23] 217.7,[32] 220.1,[38] 222,[39]	4.05,[20] 3.86[34]
HfC	Exp.	–	–
	Cal.	310.33,[20] 228.2,[40] 236,[30] 218,[23] 265[41]	2.908,[20] 3.88[40]

Table 1. Values of bulk modulus (K₀) and its derivative with respect to pressure (

K_{0}^{'}

) of carbides obtained with various methods.

Lun Xiong, Qiang Li, Cheng-Fu Yang, Qing-Shuang Xie, Jun-Ran Zhang. A high-pressure study of Cr₃C₂ by XRD and DFT[J]. Chinese Physics B, 2020, 29(8):

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