First principles prediction of an insensitive high energy density material

2013 ◽  
Vol 15 (40) ◽  
pp. 17681 ◽  
Author(s):  
Barak Hirshberg ◽  
Chagit Denekamp
Keyword(s):  
Energy Density ◽  
First Principles ◽  
High Energy ◽  
High Energy Density ◽  
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.

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.

Metallic and anti-metallic properties of strongly covalently bonded energetic AlN5 nitrides

2019 ◽  
Vol 21 (22) ◽  
pp. 12029-12035 ◽  
Author(s):  
Zhao Liu ◽  
Da Li ◽  
Yan Liu ◽  
Tian Cui ◽  
Fubo Tian ◽  
...  
Keyword(s):  
Energy Density ◽  
First Principles ◽  
High Hardness ◽  
High Energy ◽  
High Energy Density ◽  
First Principles Calculations ◽  
Covalently Bonded

Nitrogen-rich AlN5 with high energy density and high hardness has been predicted by the first principles calculations.

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

Ti(N5)4 as a Potential Nitrogen-Rich Stable High-Energy Density Material

2016 ◽  
Vol 120 (24) ◽  
pp. 4249-4255 ◽  
Author(s):  
Changhyeok Choi ◽  
Hae-Wook Yoo ◽  
Eun Mee Goh ◽  
Soo Gyeong Cho ◽  
Yousung Jung
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Material

scholarly journals Carbon-doped K4 nitrogen: A novel high energy density material

2011 ◽  
Vol 506 (4-6) ◽  
pp. 175-178 ◽  
Author(s):  
Bin Wen ◽  
Seiichi Takami ◽  
Yoshiyuki Kawazoe ◽  
Tadafumi Adschiri
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
Carbon Doped ◽  
High Energy Density Material

ChemInform Abstract: N5+: A Novel Homoleptic Polynitrogen Ion as a High Energy Density Material.

ChemInform ◽  
2010 ◽  
Vol 30 (38) ◽  
pp. no-no
Author(s):  
Karl O. Christe ◽  
William W. Wilson ◽  
Jeffrey A. Sheehy ◽  
Jerry A. Boatz
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Material

γ-FOX-7: Structure of a High Energy Density Material Immediately Prior to Decomposition

2007 ◽  
Vol 32 (6) ◽  
pp. 478-495 ◽  
Author(s):  
Margaret-Jane Crawford ◽  
Jürgen Evers ◽  
Michael Göbel ◽  
Thomas M. Klapötke ◽  
Peter Mayer ◽  
...  
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Material
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