An energetic phase of ZnN6 at ambient conditions

Xin, Shishan; Du, Dianchen; Wang, Fangxu; Qi, Rui; Wang, Qinglin; Zhao, Xiaoliang; Li, Jianfu; Yang, Dongjiang; Zhu, Hongyang; Wang, Xiaoli

doi:10.1016/j.physb.2021.413139

Cited by 4 publications

(4 citation statements)

References 39 publications

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“…The stabilities of the predicted phases were evaluated by the stabilities of the predicted phases were evaluated by thermodynamic and dynamic analysis. We have calculated the relative enthalpies of LP-ZnN 3 , HP-ZnN 3 , Cmm2-ZnN 5 , Pcc2-ZnN 6 and other structures with the same stoichiometric ratio reported by Liu et al [50], Shi et al [48] and Xin et al [49], as shown in figure 2. Compared with the known phase C2/m-ZnN 3 , LP-ZnN 3 has lower enthalpy in the pressure range of 54 GPa-72 GPa and the enthalpy of HP-ZnN 3 is the lowest above 72 GPa.…”

Section: Stabilitiesmentioning

confidence: 86%

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Novel polymerization of nitrogen in zinc nitrides at high pressures

Guo

2022

J. Phys.: Condens. Matter

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Nitrogen-rich compounds containing polynitrogen are attractive candidates for high-energy-density materials. In this work, using first-principles calculations and a particle swarm optimization structural search method, four novel nitrogen-rich structures are predicted at high pressures, i.e., two ZnN3 phases with the same space group P-1 (low-pressure phase LP-ZnN3 and high-pressure phase HP-ZnN3), Cmm2-ZnN5 and Pcc2-ZnN6¬, the energy density are estimated to be 1.41 kJ/g, 1.88 kJ/g, 4.07 kJ/g, and 2.60 kJ/g, respectively. LP-ZnN3 (54~72 GPa) and HP-ZnN3 (above 72 GPa) have the lowest enthalpies in all known ZnN3 phases, and the N6 chains in LP-ZnN3 polymerize into infinite nitrogen chains in HP-ZnN3 at 72 GPa, showing a narrow-band-gap-semiconductor to metallic phase transition. Interestingly, P-1-ZnN3 has a superconducting transition temperature of 6.2 K at 50 GPa and 16.3 K at 100 GPa. In Cmm2-ZnN5 and Pcc2-ZnN6, nitrogen atoms polymerize into three-dimensional network structures and network layers under high pressures. Those predicted structures may enrich the phase diagram of high-pressure zinc nitrides, and provide clues for synthesis and exploration of novel stable polymeric nitrogen.

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Section: Stabilitiesmentioning

confidence: 86%

“…The ZnN 6 structure adopts the infinite nitrogen chain at 50 GPa. Xin et al [49] also proposed some different ZnN 6 phases. Zhao et al [50] predicted a new high nitrogen content Zn(N 5 ) 2 salt with cyclo-N 5 − and a metastable ZnN 4 phase.…”

Section: Introductionmentioning

confidence: 99%

Novel polymerization of nitrogen in zinc nitrides at high pressures

Guo

2022

J. Phys.: Condens. Matter

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“…[2] Xin et al also verified the phase transition process of Pm-3 → Cm → P1 → I4 1 md under high pressure in the nitride ZnN 6 and the I4 1 md phase has an excellent energy densities of 4.70 kJ/g. [3] In the meantime, there are also numerous interesting phase transitions in other compounds under high pressure. To better understand them, our attention has focused on other compounds.…”

Section: Introductionmentioning

confidence: 99%

A ten-fold coordinated high-pressure structure in hafnium dihydrogen with increasing superconducting transition temperature induced by enhancive pressure

Wang

Zhang

et al. 2023

Chinese Phys. B

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High pressure is an effective method to cause structural and electronic variations, further inducing novel high-pressure structures with excellent physical and chemical properties. Herein, we investigate the structural phase transition of hafnium dihydrogen (HfH2) in the pressure range of 0-500 GPa through the first-principles calculations and CALYPSO crystal structure prediction. The high-pressure phase transition sequence of HfH2 is I4/mmm →Cmma →P-3m1 and the two phase transition pressure points are 220.21 and 359.18 GPa, respectively. A newly trigonal P-3m1 structure with 10-fold coordination firstly appears as an energy superior structure under high pressure. These three structures are all metallic with the internal ionic bonding of Hf and H atoms. Moreover, the superconducting transition temperature (T c) values of Cmma at 300 GPa and P-3m1 at 500 GPa are 3.439 K and 19.737 K, respectively. Interestingly, the superconducting transition temperature of the P-3m1 structure presents an upward trend as the pressure climbs, which can be attributed to the increment of electron-phonon coupling eventuated by the enhanced Hf-d electronic density of states at Fermi level under high pressure.

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“…[1] Generally, the high energy of these compounds is primarily attributed to the substantial disparity in bond energy between N-N or N=N bonds in nonmolecular nitrogen (160/418 kJ/mol) and the N≡N triple bond in N 2 molecule (954 kJ/mol). In the past decade, several nitrogenrich metal compounds with high energy density have been reported, including Be-N, [2][3][4][5][6] Mg-N, [7,8] Al-N, [9][10][11] S-N, [12] Fe-N, [13][14][15] Cu-N, [16,17] Zn-N, [18][19][20] Se-N, [21] Hg-N, [22] Ta-N, [23] W-N, [24] Y-N, [25] Ne-N, [26] and others. Theoretical calculations and experimental synthesis have demonstrated the existence of diverse all-nitrogen ions or clusters ranging from N 3 to N 13 .…”

Section: Introductionmentioning

confidence: 99%

Chair-like N66− in AlN₃ with high-energy density

Guo 郭,

Xu 徐,

Geng 耿

et al. 2023

Chinese Phys. B

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The search for stable novel polynitrogen clusters has garnered significant attention in the field of energetic materials due to their potential applications as high-energy-density materials. In this study, a chair-like N6 6- ring with N-N single bonds in the AlN3 compound is theoretically predicted through first-principles calculations in conjunction with an unbiased structure searching method. The predicted AlN3 phase exhibits high kinetic and thermodynamic stability, along with a high energy density of 5.04 kJ/g relative to AlN and N2 gas. Additionally, its detonation velocity and pressure are estimated to reach 12.93 km/s and 1009.63 kbar, respectively. These values are greater than TNT and HMX, positioning it as a promising candidate for high-energy-density materials in the field of explosive combustion. The analysis of electronic properties and the related chemical bonding patterns indicate that the compounds are stabilized by both Coulomb interactions and covalent bonds. More importantly, the calculated formation of enthalpy indicates that the N6 6- anions within AlN3 can be synthesized by compressing AlN and N2 at a moderate pressure (46 GPa). These findings present a viable approach for synthesizing and stabilizing the all-nitrogen N6 6- anions.

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An energetic phase of ZnN6 at ambient conditions

Cited by 4 publications

References 39 publications

Novel polymerization of nitrogen in zinc nitrides at high pressures

Novel polymerization of nitrogen in zinc nitrides at high pressures

A ten-fold coordinated high-pressure structure in hafnium dihydrogen with increasing superconducting transition temperature induced by enhancive pressure

Chair-like N66− in AlN₃ with high-energy density

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An energetic phase of ZnN6 at ambient conditions

Cited by 4 publications

References 39 publications

Novel polymerization of nitrogen in zinc nitrides at high pressures

Novel polymerization of nitrogen in zinc nitrides at high pressures

A ten-fold coordinated high-pressure structure in hafnium dihydrogen with increasing superconducting transition temperature induced by enhancive pressure

Chair-like N66− in AlN3 with high-energy density

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Product

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Chair-like N66− in AlN₃ with high-energy density