High-energy-density metal nitrides with armchair chains

Yuan Jianan; Xia Kang; Ding Chi; Wang Xiaomeng; Lu Qing; Sun Jian

doi:10.1063/5.0087168

Volume 7 Issue 3

May 2022

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Yuan Jianan, Xia Kang, Ding Chi, Wang Xiaomeng, Lu Qing, Sun Jian. High-energy-density metal nitrides with armchair chains[J]. Matter and Radiation at Extremes, 2022, 7(3): 038402. doi: 10.1063/5.0087168

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Yuan Jianan, Xia Kang, Ding Chi, Wang Xiaomeng, Lu Qing, Sun Jian. High-energy-density metal nitrides with armchair chains[J]. Matter and Radiation at Extremes, 2022, 7(3): 038402. doi: 10.1063/5.0087168

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High-energy-density metal nitrides with armchair chains

doi: 10.1063/5.0087168

Yuan Jianan^1
,,
Xia Kang^2
,,
Ding Chi^1
,,
Wang Xiaomeng¹,
Lu Qing^1
,,
Sun Jian^{1
,
,
,}

1.
National Laboratory of Solid State Microstructures, School of Physics and Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, People’s Republic of China
2.
Department of Applied Physics, College of Science, Nanjing Forestry University, Nanjing 210037, China

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Corresponding author: a)Author to whom correspondence should be addressed: jiansun@nju.edu.cn
Received Date: 2022-02-02
Accepted Date: 2022-03-14

Available Online: 2022-05-01

Publish Date: 2022-05-01

Abstract

Abstract

Polymeric nitrogen has attracted much attention owing to its possible application as an environmentally safe high-energy-density material. Based on a crystal structure search method accelerated by the use of machine learning and graph theory and on first-principles calculations, we predict a series of metal nitrides with chain-like polynitrogen (P2₁-AlN₆, P2₁-GaN₆, P-1-YN₆, and P4/mnc-TiN₈), all of which are estimated to be energetically stable below 40.8 GPa. Phonon calculations and ab initio molecular dynamics simulations at finite temperature suggest that these nitrides are dynamically stable. We find that the nitrogen in these metal nitrides can polymerize into two types of poly-N42− chains, in which the π electrons are either extended or localized. Owing to the presence of the polymerized N₄ chains, these metal nitrides can store a large amount of chemical energy, which is estimated to range from 4.50 to 2.71 kJ/g. Moreover, these compounds have high detonation pressures and detonation velocities, exceeding those of conventional explosives such as TNT and HMX.

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