高压下主族金属富氮化合物的结构与含能特性

翟航; 杨锦坭; 王建云; 李全

doi:10.11858/gywlxb.20230810

高压下主族金属富氮化合物的结构与含能特性

doi: 10.11858/gywlxb.20230810

吉林大学物理学院物质模拟方法与软件教育部重点实验室, 吉林长春　130012

基金项目: 国家自然科学基金（T2325013，52288102，52090024）；国家重点研发计划（2021YFA1400503，2018YFA0703404）

详细信息

作者简介:
翟　航（1994－），女，博士，主要从事极端高压下计算凝聚态物理研究. E-mail：zhaihang@calypso.org.cn

通讯作者:
王建云（1992－），女，硕士，工程师，主要从事极端高压下计算凝聚态物理研究. E-mail：wangjianyun@jlu.edu.cn

李　全（1980－），男，博士，教授，主要从事极端高压下计算凝聚态物理研究. E-mail：liquan777@jlu.edu.cn

中图分类号: O521.2
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出版历程
- 收稿日期: 2023-12-11
- 修回日期: 2024-01-15
- 网络出版日期: 2024-03-29
- 刊出日期: 2024-07-25

Structure and Energy Properties of Nitrogen-Rich Compounds of Main Group Metals under High Pressure

Key Laboratory of Material Simulation Methods & Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, Jilin, China

摘要

摘要: 氮是地球大气的主要成分，体积分数约为78%。在常温常压下，氮以三键的形式（N≡N）结合为稳定的双原子分子。然而，在极端高压的作用下，氮气可以解离成含有双键（N＝N）甚至单键（N―N）的固体聚合氮结构。由于N≡N与N＝N、N―N之间存在巨大的能量差异，其转变过程中伴随着巨大的能量释放，因此，聚合氮是备受关注的高能量密度物质。然而，单质聚合氮必须在高于百万大气压（100 GPa）的环境下才能实现实验制备，苛刻的合成条件极大地限制了其发展及应用。研究发现，金属元素的引入可降低反应势垒，提供化学压力，有效降低聚合氮的合成压强，并形成丰富多样的聚合氮构型。为此，本文重点介绍了高压下主族金属氮化物的结构和含能特性研究进展，讨论了金属富氮化合物在高压下稳定的物理机制，并对未来新型富氮化合物的设计和制备方向提出展望。
- 高压 /
- 富氮化合物 /
- 高能量密度材料 /
- 聚合氮
Abstract: Nitrogen is the main component of the Earth’s atmosphere, accounting for about 78% by volume. At room temperature and pressure, nitrogen is combined into stable diatomic molecules in the form of triple bonds (N≡N). Under the action of extreme high pressure, nitrogen can dissociate into a solid polynitrogen structure containing double bonds (N＝N) or even single bonds (N—N). Due to the huge energy difference between N≡N and N＝N or N—N, the transformation process is accompanied by huge energy release, so polynitrogen is a high energy density substance that attracts much attention. However, elemental polymerized nitrogen must be prepared in an environment above millions of atmospheric pressure (100 GPa) which is too harsh, greatly limiting the development and application of such materials. Interestingly, the introduction of metal elements can reduce the reaction barrier and provide chemical pressure, which can effectively reduce the synthetic pressure of polynitrogen and form a rich variety of polynitrogen configurations. This paper focuses on the research progress of main group metal nitriding compounds under high pressure, the physical mechanism of stabilities for metal nitrogen-rich compounds under high pressure, and puts forward the prospect of future design and preparation of new nitrogen-rich compounds.
- high pressure /
- nitrogen-rich compounds /
- high energy density materials /
- polynitrogen

HTML全文

图 1 理论预测的高压下聚合氮的晶体结构和能量密度

Figure 1. Crystal structure and energy density of polymeric nitrogen under high pressure predicted by theory

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图 2 N₂的电子轨道示意图

Figure 2. Electron orbital distribution of N₂ molecule

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图 3 LiN₃、NaN₃、KN₃、RbN₃和CsN₃的理论高压相变序列

Figure 3. Evolution of theoretical phases of LiN₃, NaN₃, KN₃, RbN₃ and CsN₃

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图 4 高压下AN₅（A=Li, Na, K, Cs）的晶体结构和能量密度

Figure 4. Crystal structure and energy density of AN₅ (A=Li, Na, K, Cs) under high pressure

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图 5 高压下K₂N₁₆的晶体结构（P6/mmc-K₂N₁₆，5.06 kJ/g）

Figure 5. Crystal structure of K₂N₁₆ under high pressure (P6/mmc-K₂N₁₆, 5.06 kJ/g)

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图 6 BeN₄的ΔH（高压相与P$ \overline{1} $相的焓差）与压力p的关系(a)、高压结构及能量密度(b)

Figure 6. Pressure dependent enthalpy differences between the phases and P$ \overline{1} $ phase (ΔH-p) (a) and the structure and energy density of BeN₄ (b)

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图 7 高压下AN₄（A=Mg, Ca, Sr, Ba）的晶体结构和能量密度

Figure 7. Crystal structure and energy density of AN₄ (A=Mg, Ca, Sr, Ba) under high pressure

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图 8 高压下AN₁₀（A=Mg, Ba）的晶体结构和能量密度

Figure 8. Crystal structure and energy density of AN₁₀ (A=Mg, Ba) under high pressure

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图 9 高压下GaN₁₅、GaN₁₀和GaN₅的晶体结构和能量密度

Figure 9. Crystal structure and energy density of GaN₁₅, GaN₁₀ and GaN₅ under high pressure

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表 1 聚合氮的合成条件、结构特征和能量密度^[21–25]

Table 1. Synthesis conditions, structural characteristics and energy density of polymeric nitrogen^[21–25]

Materials	Synthesis conditions	Space group	Energy density/(kJ·g⁻¹)	Ref.
cg-N	110 GPa, 2000 K	I2₁3	10.29	[21]
LP-N	150 GPa, 3000 K	Pba2	11.81	[22]
HLP-N	244 GPa, 3300 K	P4₂bc	16.70	[25]
BP-N	140 GPa, 2000 K	Cmca	9.09	[23–24]

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表 2 富氮化合物的合成条件和结构特征^[26–38]

Table 2. Synthesis conditions and structural characteristics of nitrogen-rich compounds^[26–38]

Category	Materials	Synthesis conditions	Space group	Electron configurations	Ref.
Transition metal nitrides	TaN₅	100 GPa, 2200 K	Fdd2	Ta⁵⁺(4f¹⁴5d⁰)	[30]
	WN₆	126 GPa, 3500 K	R3m	W⁴⁺(4f¹⁴5d²)	[31]
	TaN₄	100 GPa, 2200 K	P2₁/m	Ta⁴⁺(4f¹⁴5d¹)	[30]
	ReN₁₀	123 GPa, 2700 K	Immm	Re⁴⁺(4f¹⁴5d³)	[32]
	WN₁₀	105 GPa, 2700 K	Immm	W⁴⁺(4f¹⁴5d²)	[33]
	Hf₄N₂₀·N₂	105 GPa, 1900 K	Cmmm	Hf⁴⁺(4f¹⁴)	[33]
	Os₅N₂₈·3N₂	105 GPa, 2800 K	Pnnm	Os⁴⁺(4f¹⁴5d⁴)	[33]
	FeN₄	104 GPa, 2000 K	$ {P\overline{1}} $	Fe²⁺(3d⁶)	[34]
	YN₆	100 GPa, 3000 K	C2/m	Y³⁺(4d⁰)	[35]
	Y₂N₁₁	100 GPa, 3000 K	P6₂22	Y³⁺(4d⁰)	[35]
Alkali and alkaline earth metal nitrides	LiN₅	45 GPa	P2	Li⁺(1s²)	[26]
	CsN₅	60 GPa	$ {P\overline{1}} $	Cs⁺(5s²5p⁶)	[27]
	MgN₄	58.5 GPa, 1850 K	Ibam	Mg²⁺(2s²2p⁶)	[28]
	Mg₂N₄	58.5 GPa, 1850 K	P2₁/m	Mg²⁺(2s²2p⁶)	[28]
	BeN₄	85 GPa, 2000 K	$ {P\overline{1}} $	Be²⁺(1s²)	[36]
	K₃N₈	30 GPa, 2000 K	I4₁/amd	K⁺(3s²3p⁶)	[29]
	K₂N₆	45 GPa, 2000 K	P6/mmm	K⁺(3s²3p⁶)	[29]
	K₂N₁₆	80 GPa, 2000 K	P6/mcc	K⁺(3s²3p⁶)	[37]
Group Ⅲ metal nitrides	GaN₁₀	85 GPa, 2000 K	I222	Ga³⁺(4s²4p¹)	[38]
Group Ⅲ metal nitrides	GaN₅	85 GPa, 2000 K	P2₁/m	Ga³⁺(4s²4p¹)	[38]

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