| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Systematical High-Pressure Study of Praseodymium Nitrides in N-Rich Region |
| Ran Liu, Shuang Liu, Ying Zhang*, Peng Wang*, and Zhen Yao* |
| State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China |
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Ran Liu, Shuang Liu, Ying Zhang et al 2024 Chin. Phys. Lett. 41 066301 |
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Abstract We investigate high-pressure phase diagrams of Pr–N compounds by proposing five stable structures ($Pnma$-PrN, $I4/mmm$-PrN$_{2}$, $C2/m$-PrN$_{3}$, $P\bar{1}$-PrN$_{4}$, and $R3$-PrN$_{8})$ and two metastable structures ($P\bar{1}$-PrN$_{6}$ and $P\bar{1}$-PrN$_{10}$). The $P\bar{1}$-PrN$_{6}$ with the N$_{14}$-ring layer and $R3$-PrN$_{8}$ with the N$_{18}$-ring layer can be quenched to ambient conditions. For the $P\bar{1}$-PrN$_{10}$, the N$_{22}$-ring layer structure transfers into infinite chains with the pressure quenched to ambient pressure. Remarkably, a novel polynitrogen $hR8$-N designed by the excision of Pr atoms from $R3$-PrN$_{8}$ is obtained and can be quenched to ambient conditions. The N-rich structures of $P\bar{1}$-PrN$_{6}$, $R3$-PrN$_{8}$, c-PrN$_{10}$ and the solid pure nitrogen structure exhibit outstanding properties of energy density and explosive performance.
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Received: 15 April 2024
Published: 20 June 2024
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| PACS: |
63.20.dk
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(First-principles theory)
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71.15.-m
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(Methods of electronic structure calculations)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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