Pressure-stabilized GdN6 with armchair-antiarmchair structure as a high energy density material

2021 ◽  
Author(s):  
Lulu Liu ◽  
Dinghui Wang ◽  
Shoutao Zhang ◽  
Haijun Zhang
Keyword(s):  
Energy Density ◽  
Materials Science ◽  
High Energy ◽  
Industrial Applications ◽  
Research Field ◽  
High Energy Density ◽  
Structure Search ◽  
High Energy Density Materials ◽  
High Energy Density Material ◽  
Active Research

The quest for high-energy-density materials is an active research field in materials science and industrial applications. Using the swarm-intelligence structure search method and first-principles calculations, we identify several hitherto unknown...

High-pressure new phase of AgN3

2021 ◽  
pp. 2150386
Author(s):  
Shifeng Niu ◽  
Ran Liu ◽  
Xuhan Shi ◽  
Zhen Yao ◽  
Bingbing Liu ◽  
...  
Keyword(s):  
High Pressure ◽  
Energy Density ◽  
Density Functional ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Properties ◽  
Ambient Conditions ◽  
Structure Search ◽  
Enthalpy Difference ◽  
High Energy Density Material

The structural evolutionary behaviors of AgN3 have been studied by using the particle swarm optimization structure search method combined with the density functional theory. One stable high-pressure metal polymeric phase with the [Formula: see text] space group is suggested. The enthalpy difference analysis indicates that the Ibam-AgN3 phase will transfer to the I4/mcm-AgN3 phase at 4.7 GPa and then to the [Formula: see text]-AgN3 phase at 24 GPa. The [Formula: see text]-AgN3 structure is composed of armchair–antiarmchair N-chain, in which all the N atoms are sp2 hybridization. The inherent stability of the armchair–antiarmchair chain and the anion–cation interaction between the N-chain and Ag atom induce a high stability of the [Formula: see text]-AgN3 phase, which can be captured at ambient conditions and hold its stable structure up to 1400 K. The exhibited high energy density (1.88 KJ/g) and prominent detonation properties ([Formula: see text] Km/s; [Formula: see text] GPa) of the [Formula: see text]-AgN3 phase make it a potentially high energy density material.

scholarly journals N2H: a novel polymeric hydronitrogen as a high energy density material

2015 ◽  
Vol 3 (8) ◽  
pp. 4188-4194 ◽  
Author(s):  
Ketao Yin ◽  
Yanchao Wang ◽  
Hanyu Liu ◽  
Feng Peng ◽  
Lijun Zhang
Keyword(s):  
Energy Density ◽  
First Principles ◽  
High Pressures ◽  
High Energy ◽  
High Energy Density ◽  
Structure Search ◽  
High Energy Density Material

Based on the first-principles structure search methodology, a hitherto unknown stable polymeric N2H phase is discovered at high pressures.

Pressure-Stabilized High-Energy-Density Material YN10

2022 ◽  
Author(s):  
Wencheng Lu ◽  
Kun Hao ◽  
Siyu Liu ◽  
Jian Lv ◽  
Mi Zhou ◽  
...  
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
Stable Phase ◽  
Potential Candidate ◽  
High Energy Density Materials ◽  
Polynitrogen Compounds ◽  
Potential Applications ◽  
Detonation Velocity And Pressure ◽  
High Energy Density Material

Abstract Polynitrogen compounds have been intensively studied for potential applications as high energy density materials, especially in energy and military fields. Here, using the swarm intelligence algorithm in combination with first-principles calculations, we systematically explored the variable stoichiometries of yttrium–nitrogen compounds on the nitrogen-rich regime at high pressure, where a new stable phase of YN10 adopting I4/m symmetry was discovered at the pressure of 35 GPa and showed metallic character from the analysis of electronic properties. In YN10, all the nitrogen atoms were sp2-hybridized in the form of N5 ring. Furthermore, the gravimetric and volumetric energy densities were estimated to be 3.05 kJ/g and 9.27 kJ/cm-1 respectively. Particularly, the calculated detonation velocity and pressure of YN10 (12.0 km/s, 82.7 GPa) was higher than that of TNT (6.9 km/s, 19.0 GPa) and HMX (9.1 km/s, 39.3 GPa), making it a potential candidate as a high-energy-density material.

From mono-rings to bridged bi-rings to caged bi-rings: A promising design strategy for all-nitrogen high-energy-density materials N10 and N12

2021 ◽  
Author(s):  
Qing Lang ◽  
Qi Sun ◽  
Yuangang Xu ◽  
Pengcheng Wang ◽  
Qiuhan Lin ◽  
...  
Keyword(s):  
Energy Density ◽  
Design Strategy ◽  
High Energy ◽  
High Energy Density ◽  
Nitrogen Compounds ◽  
High Energy Density Materials ◽  
High Energy Density Material

The research of all-nitrogen compounds has been always a hot topic in nitrogen chemistry and high-energy-density material communities. Today’s research mainly focuses on acyclic and monocyclic all-nitrogen derivatives, while the...

Chemical study of fused ring tetrazine derivatives as possible high energy density materials (HEDMs)

2021 ◽  
Vol 27 (9) ◽  
Author(s):  
Yuhe Jiang ◽  
Yuqin Luo ◽  
Jia Liu ◽  
Lu Zhang ◽  
Jinting Wu ◽  
...  
Keyword(s):  
Energy Density ◽  
Chemical Study ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Materials ◽  
Fused Ring

Synthesis, structure and properties of neutral energetic materials based on N-functionalization of 3,6-dinitropyrazolo[4,3-c]pyrazole

RSC Advances ◽  
2016 ◽  
Vol 6 (88) ◽  
pp. 84760-84768 ◽  
Author(s):  
Yanan Li ◽  
Yuanjie Shu ◽  
Bozhou Wang ◽  
Shengyong Zhang ◽  
Lianjie Zhai
Keyword(s):  
Energy Density ◽  
Energetic Materials ◽  
High Energy ◽  
High Energy Density ◽  
Structure And Properties ◽  
High Energy Density Materials

Various neutral energetic derivatives based onN-functionalization of DNPP were synthesized, which can be used as new high energy-density materials.

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