A high-pressure study of Cr<sub>3</sub>C<sub>2</sub> by XRD and DFT

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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Table 1. Values of bulk modulus (K₀) and its derivative with respect to pressure ( $K_{0}^{'}$ ) of carbides obtained with various methods.

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Table 1. Values of bulk modulus (K₀) and its derivative with respect to pressure ( $K_{0}^{'}$ ) of carbides obtained with various methods.

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]

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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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Paper Information

Received: Feb. 14, 2020

Accepted: --

Published Online: Apr. 29, 2021

The Author Email: Xiong Lun (zhangjunran@ihep.ac.cn)

DOI:10.1088/1674-1056/ab8c3d

Topics

Nuclear physics

Particles and fields

Particle and nuclear astrophysics and cosmology

Table 1. Values of bulk modulus (K0) and its derivative with respect to pressure (K0′) of carbides obtained with various methods.

Table 1. Values of bulk modulus (K0) and its derivative with respect to pressure (K0′) of carbides obtained with various methods.

Table 1. Values of bulk modulus (K₀) and its derivative with respect to pressure ( $K_{0}^{'}$ ) of carbides obtained with various methods.

Table 1. Values of bulk modulus (K₀) and its derivative with respect to pressure ( $K_{0}^{'}$ ) of carbides obtained with various methods.