Chiang Mai Journal of Science

Print ISSN: 0125-2526 | eISSN : 2465-3845

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Comparative Studies on Energetic TATB and TATB/F2314:From Theory to Experiment

Xillin Yan, Guozheng Zhao, Wei Tang and Mingfeng Tang
* Author for corresponding; e-mail address: zhaoguozheng99@126.com
Volume: Vol.45 No.4 (July 2018)
Research Article
DOI:
Received: 15 January 2017, Revised: -, Accepted: 10 April 2017, Published: -

Citation: Yan X., Zhao G., Tang W. and Tang M., Comparative Studies on Energetic TATB and TATB/F2314:From Theory to Experiment, Chiang Mai Journal of Science, 2018; 45(4): 1985-1994.

Abstract

  1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) crystal was examined by density functional theory (DFT) calculations. Molecular dynamics (MD) method was used to investigate TATB-based polymer-bonded explosive (PBX) with fluorine containing polymer F2314. The elastic constants and mechanical properties (tensile modulus, bulk modulus, shear modulus, Poission ratio, etc) were reported for the TATB-based PBXs on different crystalline surfaces. The mechanical properties for TATB (100)/F2314 were evaluated at different temperatures. The mechanical properties of TATB/F2314 interface based on tensile-shear test were performed in different loading angles. The results show that electronic properties, including electronic and nuclear Fukui functions, provided a fundamental understanding of the electronic structure of TATB crystal. The mechanical properties of TATB can be effectively improved by the addition of small amounts of fluorine polymer F2314. TATB/F2314 deforms more easily with the increasing temperatures. The coupled stress of interface under different loading angles is gradually decreasing.  

Keywords: TATB, PBX, molecular dynamics, mechanical property, tensile-shear test

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