Structural and decomposition analysis of TKX-50 with vacancy defects: insights from DFT and AIMD simulations-Reference-Cited by-同舟云学术

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Structural and decomposition analysis of TKX-50 with vacancy defects: insights from DFT and AIMD simulations

Published:2024 Issue:12 Volume:26 Page:9665-9674
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Guo Zhiwei¹,Wang Xiaohe¹,Hao Gazi¹^ORCID,Xiao Lei¹,Feng Xiaojun²,Yang Junqing¹³^ORCID,Jiang Wei¹

Affiliation:

1. National Special Superfine Powder Engineering Research Center, Nanjing University of Science and Technology, Nanjing 210094, China

2. Xi’an Modern Chemistry Research Institute, Xi’an 710065, China

3. School of Mechanical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China

Abstract

Vacancy defects reduce the structural stability of TKX-50. Among the defective systems, the V2 system has stronger structural stability.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D3CP05209E

Reference33 articles.

1. Pushing the limits of energetic materials – the synthesis and characterization of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate

2. A comparative study of the structure, stability and energetic performance of 5,5′-bitetrazole-1,1′-diolate based energetic ionic salts: future high energy density materials

3. Study on a novel high energetic and insensitive munitions formulation: TKX-50 based melt cast high explosive

4. First-principles investigation of the structural stability of TKX-50 under high pressure

5. High pressure structural behaviour of 5,5′-bitetrazole-1,1′-diolate based energetic materials: a comparative study from first principles calculations

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