Cerium-promoted conversion of dinitrogen into high-energy-density material CeN<sub>6</sub> under moderate pressure

Yuanyuan Wang; Zhihui Li; Shifeng Niu; Wencai Yi; Shuang Liu; Zhen Yao; Bingbing Liu

doi:10.1063/5.0136443

Matter and Radiation at Extremes, Volume. 8, Issue 3, 038401(2023)

Cerium-promoted conversion of dinitrogen into high-energy-density material CeN₆ under moderate pressure

Yuanyuan Wang1,*... Zhihui Li1, Shifeng Niu2, Wencai Yi3, Shuang Liu1, Zhen Yao1 and Bingbing Liu1 |Show fewer author(s)

Author Affiliations

¹State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, People’s Republic of China

²Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications, School of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, People’s Republic of China

³Laboratory of High Pressure Physics and Material Science (HPPMS), School of Physics and Physical Engineering, Qufu Normal University, Qufu, Shandong 273165, People’s Republic of China

show less

Figures & Tables(8)

Fig. 1. (a) Formation enthalpies ΔH of various CeN_n (n = 0.5, 1, 2, 3, 4, 5, and 6) compounds under high pressure. The stable phases are connected by solid lines and unstable/metastable phases by dashed lines. (b) Pressure–composition phase diagram of the predicted Ce–N phases.

Download full size

View in Article

Fig. 2. (a) Crystal structure of P1̄-CeN₆ at 32 GPa. (b) Nitrogen structural skeleton of P1̄-CeN₆ at 32 GPa. The independent N atoms are marked as N1, N2, and N3 in the symmetric N₁₄ rings. (c) Phonon dispersion curve and PHDOS of P1̄-CeN₆ at 32 GPa. (d) Initial and terminal structures in AIMD simulations with total simulation time 10 ps and fluctuations of the total energy of P1̄-CeN₆ at 32 GPa and 300 K.

Download full size

View in Article

Fig. 3. (a) ELF of P1̄-CeN₆ (isovalue = 0.8). (b) The charge transfer and formation energy of CeN_n (n = 1, 2, 3, 4 and 6) compounds at 32 GPa.

Download full size

View in Article

Fig. 4. (a) Crystal structure, (b) −pCOHP and −ICOHP, and (c) PDOS of N₂ molecular crystal. (d) Crystal structure, (e) −pCOHP and −ICOHP, and (f) PDOS of trans-CeN₆. (g) Crystal structure, (h) −pCOHP and −ICOHP, and (i) PDOS of P1̄-CeN₆ at 32 GPa.

Download full size

View in Article

Fig. 5. (a) Phonon dispersion curve and PHDOS of P1̄-CeN₆ at 0 GPa. (b) RDFs g(r) and structures of final states from the last 2 ps of AIMD simulations at ambient pressure and temperatures of 300 K (solid lines) and 1000 K (dotted lines). (c) PDOS of P1̄-CeN₆ at 0 GPa. (d) Curves of charge transfer and enthalpy as functions of pressure during pressure release in P1̄-CeN₆, with the enthalpy of P1̄-CeN₆ at 32 GPa being taken as the reference zero point.

Download full size

View in Article

Fig. 6. (a) 3D surface and (b) 2D projected profiles of Young’s modulus in P1̄-CeN₆.

Download full size

View in Article

Table 1. Mass density ρ, mass energy density E_d, volumetric energy density E_v, detonation velocity V_d, and detonation pressure P_d of $P \bar{1}$ -CeN₆ compared with those of TNT and HMX.
View table
View in Article
Table 1. Mass density ρ, mass energy density E_d, volumetric energy density E_v, detonation velocity V_d, and detonation pressure P_d of $P \bar{1}$ -CeN₆ compared with those of TNT and HMX.
Compound ρ (g/cm³) E_d (kJ/g) E_v (kJ/cm³) V_d (km/s) P_d (GPa)
$P \bar{1}$ -CeN₆ 5.60 2.00 11.20 13.60 128.95
TNT 1.64^a 4.30^b 7.05^c 6.90^d 19.00^a
HMX 1.90^a 5.70^b 10.83^c 9.10^d 39.30^a

Table 2. Bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio ν, and Vickers hardness H_v of $P \bar{1}$ -CeN₆.
View table
View in Article
Table 2. Bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio ν, and Vickers hardness H_v of $P \bar{1}$ -CeN₆.
B (GPa) G (GPa) E (GPa) ν H_v (GPa) B/G
155.00 118.12 282.59 0.20 20.73 1.31

Tools

Get Citation

Copy Citation Text

Yuanyuan Wang, Zhihui Li, Shifeng Niu, Wencai Yi, Shuang Liu, Zhen Yao, Bingbing Liu. Cerium-promoted conversion of dinitrogen into high-energy-density material CeN₆ under moderate pressure[J]. Matter and Radiation at Extremes, 2023, 8(3): 038401

Download Citation

EndNote(RIS)BibTex Plain Text

Set citation alerts for article

Save article for my favorites

Paper Information

Category:

Received: Nov. 26, 2022

Accepted: Mar. 16, 2023

Published Online: Jun. 30, 2023

The Author Email:

DOI:10.1063/5.0136443

Topics

laser devices and laser physics

Lasers and Laser Optics

Laser physics

laser manufacturing

Instrumentation, Measurement and Metrology

Table 1. Mass density ρ, mass energy density Ed, volumetric energy density Ev, detonation velocity Vd, and detonation pressure Pd of P1̄-CeN6 compared with those of TNT and HMX.

Table 1. Mass density ρ, mass energy density Ed, volumetric energy density Ev, detonation velocity Vd, and detonation pressure Pd of P1̄-CeN6 compared with those of TNT and HMX.

Table 2. Bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio ν, and Vickers hardness Hv of P1̄-CeN6.

Table 2. Bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio ν, and Vickers hardness Hv of P1̄-CeN6.

微信扫一扫：分享

Table 1. Mass density ρ, mass energy density E_d, volumetric energy density E_v, detonation velocity V_d, and detonation pressure P_d of $P \bar{1}$ -CeN₆ compared with those of TNT and HMX.

Table 1. Mass density ρ, mass energy density E_d, volumetric energy density E_v, detonation velocity V_d, and detonation pressure P_d of $P \bar{1}$ -CeN₆ compared with those of TNT and HMX.

Table 2. Bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio ν, and Vickers hardness H_v of $P \bar{1}$ -CeN₆.

Table 2. Bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio ν, and Vickers hardness H_v of $P \bar{1}$ -CeN₆.