New Members of High-Energy-Density Compounds: YN_5 and <cblk>YN_8</cblk>

Jun-Yi Miao; Zhan-Sheng Lu; Feng Peng; Cheng Lu

doi:10.1088/0256-307X/38/6/066201

New Members of High-Energy-Density Compounds: YN $_{5}$ and YN $_{8}$

¹School of Physics, Henan Normal University, Xinxiang 453007, China
²College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022, China
³School of Mathematics and Physics, China University of Geosciences (Wuhan), Wuhan 430074, China

Funds: Supported by the National Natural Science Foundation of China (Grant Nos. 11774140, U1804121, and 11304167), and China Postdoctoral Science Foundation (Grant No. 2016M590033).

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Received Date: March 10, 2021

Published Date: May 31, 2021

Abstract

Abstract

Polymeric nitrogen is a promising candidate for a high-energy-density material. Synthesis of energetic compounds with high chemical stability under ambient conditions is still a challenging problem. Here we report a theoretical study on yttrium nitrides by first principles calculations combined with an effective crystal structure search method. It is found that many yttrium nitrides with high nitrogen content can be formed under relatively moderate pressures. The results indicate that the nitrogen-rich YN $_{5}$ and YN $_{8}$ compounds are recoverable as metastable high-energy materials under ambient conditions, and can release enormous energies (2.51 kJ $\cdot$ g $^{-1}$ and 3.18 kJ $\cdot$ g $^{-1}$ ) while decomposing to molecular nitrogen and YN. Our findings enrich the family of transition metal nitrides, and open avenues for design and synthesis of novel high-energy-density materials.

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New Members of High-Energy-Density Compounds: YN $_{5}$ and YN $_{8}$

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New Members of High-Energy-Density Compounds: YN5_{5} and YN8_{8}

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New Members of High-Energy-Density Compounds: YN $_{5}$ and YN $_{8}$