Unique structure and high energy properties of lithium-nitrogen compound in the N-rich region

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering B-advanced Functional Solid-state Materials Pub Date : 2024-11-13 DOI:10.1016/j.mseb.2024.117806

Shifeng Niu , Yuanyuan Liu , Yusheng Mao , Wenjie Zhang , Zhenxing Yang , Chunguang Zhai , Shijie Liu , Hui Wang

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引用次数: 0

Abstract

The structure and properties of the Li-N system in the nitrogen-rich region have been systematically studied at 50 GPa. We propose four stable novel phases: P1-LiN₇, Pm-LiN₈, P1-LiN₉ and P1-LiN₁₀. The polynitrogen polymeric structure in the P1-LiN₁₀ phase is discovered for the first time: the N atoms exist in the form of nitrogen chains, which contain N₅ rings, and every two the N₅ rings are connected by five N atoms. The analysis of electrical properties shows that the P1-LiN₇, Pm-LiN₈ and P1-LiN₉ phases are semiconductor, while the P1-LiN₁₀ phase is a superconductor with 0.23 K at 50 GPa. The N atoms in the P1-LiN₁₀ phase all exist in the sp³ hybrid form. The high energy density, and excellent detonation pressure, detonation velocity performance of the P1-LiN₁₀ phase make it good candidate for high energy density materials.

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富氮区锂氮化合物的独特结构和高能特性

在 50 GPa 的条件下，我们对富氮区锂-氮系统的结构和性质进行了系统研究。我们提出了四种稳定的新相：P1-LiN7、Pm-LiN8、P1-LiN9 和 P1-LiN10。我们首次发现了 P1-LiN10 相中的多氮聚合结构：N 原子以氮链的形式存在，氮链包含 N5 环，每两个 N5 环之间由五个 N 原子连接。电学性质分析表明，P1-LiN7、Pm-LiN8 和 P1-LiN9 相是半导体，而 P1-LiN10 相是超导体，在 50 GPa 下的开氏度为 0.23 K。P1-LiN10 相中的 N 原子均以 sp3 混合形式存在。P1-LiN10 相的高能量密度以及优异的爆轰压力和爆轰速度性能使其成为高能量密度材料的理想候选材料。

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来源期刊

Materials Science and Engineering B-advanced Functional Solid-state Materials 工程技术-材料科学：综合

CiteScore

5.60

自引率

2.80%

发文量

481

审稿时长

3.5 months

期刊介绍： The journal provides an international medium for the publication of theoretical and experimental studies and reviews related to the electronic, electrochemical, ionic, magnetic, optical, and biosensing properties of solid state materials in bulk, thin film and particulate forms. Papers dealing with synthesis, processing, characterization, structure, physical properties and computational aspects of nano-crystalline, crystalline, amorphous and glassy forms of ceramics, semiconductors, layered insertion compounds, low-dimensional compounds and systems, fast-ion conductors, polymers and dielectrics are viewed as suitable for publication. Articles focused on nano-structured aspects of these advanced solid-state materials will also be considered suitable.