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.

scholarly journals Triaminotrinitrobenzene Isomers - A DFT Treatment

2018 ◽  
pp. 1-18
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Quantum Chemical ◽  
Density Functional ◽  
Chemical Properties ◽  
High Energy ◽  
High Energy Density ◽  
Functional Theory ◽  
High Energy Density Material

1,3,5-triamino-2,4,6-trinitrobenzene known as TATB is an insensitive high energy density material. It has two more constitutional isomers. The present study deals with all these triaminotrinitrobenzene isomers within the constraints of density functional theory at the levels of RB3LYP/6-31G(d,p) and UB3LYP/6-31G(d). Some geometrical and quantum chemical properties have been obtained and compared. The calculated IR and UV-VIS spectra are produced. Additionally the NICS values have been collected by calculating absolute NMR shielding values at the ring centers, NICS(0), and aromaticity of these isomers are compared. UB3LYP/6-31+G(d) level of calculations revealed that monoionic forms of these isomeric compounds are stable.

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...

Molecular design on a new family of azaoxaadamantane cage compounds as potential high-energy density compounds

2019 ◽  
Vol 97 (2) ◽  
pp. 86-93 ◽  
Author(s):  
Yong Pan ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Thermal Stability ◽  
Density Functional ◽  
Parent Compound ◽  
High Energy ◽  
High Energy Density ◽  
Lower Sensitivity ◽  
Detonation Properties ◽  
Detonation Pressure ◽  
Cage Compounds ◽  
New Family

A new family of azaoxaadamantane cage compounds were firstly designed by introducing the oxygen atom into hexanitrohexaazaoxaadmantane (HNHAA) to replace the N–NO2 group. Their properties including heats of formation (HOFs), detonation properties, strain energies, thermal stability, and sensitivity were extensively studied by using density functional theory. All of the title compounds exhibit surprisingly high density (ρ > 2.01 g/cm3) and excellent detonation properties (detonation velocity (D) > 9.29 km/s and detonation pressure (P) > 40.80 GPa). In particular, B (4,8,9,10-tetraazadioxaadamantane) and C (6,8,9,10-tetraazadioxaadamantane) have a remarkably high D and P values (9.70 km/s and 44.45 GPa, respectively), which are higher than that of HNHAA or CL-20. All of the title compound have higher thermal stability and lower sensitivity (h50 > 19.58 cm) compared with the parent compound HNHAA. Three triazatrioxaadamantane cage compounds, D (6,8,9-triazatrioxaadamantane), E (6,8,10-triazatrioxaadamantane), and F (8,9,10-triazatrioxaadamantane), are expected to be relatively insensitive explosives. All of the title compounds exhibit a combination of high denotation properties, good thermal stability, and low insensitivity.

C8N12O8: A Promising Insensitive High-Energy-Density Material

2018 ◽  
Vol 18 (10) ◽  
pp. 6150-6154 ◽  
Author(s):  
Qian Wang ◽  
Yanli Shao ◽  
Ming Lu
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Material

Photonic Curing of Copper Ink Films on Liquid Crystal Polymer Substrate

MRS Advances ◽  
2020 ◽  
Vol 5 (42) ◽  
pp. 2191-2199 ◽  
Author(s):  
Andrew Luce ◽  
Guinevere Strack ◽  
Oshadha Ranasingha ◽  
Edward Kingsely ◽  
Craig Armiento ◽  
...  
Keyword(s):  
Liquid Crystal ◽  
Energy Density ◽  
Copper Film ◽  
High Energy ◽  
Liquid Crystal Polymer ◽  
High Energy Density ◽  
Ambient Conditions ◽  
Sem Images ◽  
Total Energy Density ◽  
Crystal Polymer

AbstractThe application of intense pulsed light (IPL) to printed copper nanoparticle (CuNP) films enables rapid curing on low temperature substrates in ambient conditions. In this work, we printed CuNP ink on liquid crystal polymer (LCP; Vectra A resin) and then cured the films using a high energy density light pulse. High-resolution SEM images of the cured films revealed that the CuNPs on LCP were fused together. Optimal curing parameters were a 5 ms pulse, 75% duty cycle, and an energy density range of 4.2–5.2 J⋅cm-2. Sheet resistance, Rs, values as low as ~0.1 Ω⋅sq-1were obtained. The LCP substrate took on a yellowed appearance after the application of five pulses and exhibited a surface free energy increase. A filter that blocked wavelengths <450 nm was placed over the printed copper film on LCP. As expected, the presence of the filter decreased the total energy density and produced a cured film with high Rs; however, when the energy density was increased in the presence of the filter, the Rs remained high (0.95 Ω⋅sq-1). This preliminary work indicates that additional studies are required not only to understand low thermal budget curing on LCP, but also to elucidate the properties of substrates that enable low Rs.

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