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Anisotropic shock sensitivity for β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine energetic material under compressive-shear loading from ReaxFF-ℓg reactive dynamics simulations

Zhou, Tingting and Zybin, Sergey V. and Liu, Yi and Huang, Fenglie and Goddard, William A., III (2012) Anisotropic shock sensitivity for β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine energetic material under compressive-shear loading from ReaxFF-ℓg reactive dynamics simulations. Journal of Applied Physics, 111 (12). Art. No. 124904. ISSN 0021-8979. doi:10.1063/1.4729114. https://resolver.caltech.edu/CaltechAUTHORS:20120731-094128604

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Abstract

We report here the predictions on anisotropy of shock sensitivity and of chemical process initiation in single crystal β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX) using compressive shear reactive dynamics (CS-RD) model with ReaxFF-ℓg reactive force field. Analysis of resolved shear stress induced by uniaxial compression along three shock directions normal to (110), (011), and (010) planes leads to identify eight slip systems as candidates for shear deformation. For each of the eight slip systems, non-equilibrium reactive dynamics simulations were carried out to determine thermal, mechanical, and chemical responses to shear deformation. Shock direction normal to (010) plane exhibits large shear stress barriers arising from steric hindrance between molecules of adjacent layers leading to local dramatic energy and temperature increases under shear flow that in turn accelerate chemical bond breaking and initial product formation processes, promoting further molecular decomposition and eventually transition to detonation. This suggests that single crystal β-HMX is sensitive to shocks in direction normal to (010) plane. Shock directions normal to (110) and (011) planes reveal significantly less steric hindrance, leading to more modest energy and temperature increases followed by slower chemical reaction initiation. Thus, shock directions normal to (110) and (011) planes are less sensitive than shock direction normal to (010) plane, which agree with interpretations from currently available plate impact experiments on HMX. This validation of CS-RD and ReaxFF for characterizing sensitivity of single crystal energetic materials indicates that these methods can be applied to study sensitivity for more complex polymer bonded explosives and solid composite propellants having complex microstructures, corrugated interfaces, as well as defects.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.4729114DOIArticle
http://jap.aip.org/resource/1/japiau/v111/i12/p124904_s1PublisherArticle
ORCID:
AuthorORCID
Zhou, Tingting0000-0003-3934-5770
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2012 American Institute of Physics. Received 1 August 2011; accepted 15 May 2012; published online 20 June 2012. This work was supported by the U.S. Army Research Office (W911NF-05-1-0345 and W911NF-08-1-0124; Ralph Anthenien program manager) and by Office of Naval Research (N00014-09-1-0634; Cliff Bedford program manager). It was also supported by the National Natural Science Foundation of China (Grant No. 10832003) and by the Open Grant of State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, P. R. China (Grant No. KFJJ12-6M). Some computations in this work were carried out on the Army HPC system (the Arctic Region Supercomputer Center (we thank Dr. Betsy Rice and Larry Davis for assistance).
Funders:
Funding AgencyGrant Number
Army Research Office (ARO)W911NF-05-1-0345
Army Research Office (ARO)W911NF-08-1-0124
Office of Naval Research (ONR)N00014-09-1-0634
National Natural Science Foundation of China10832003
Beijing Institute of Technology State Key Laboratory of Explosion Science and TechnologyKFJJ12-6M
Subject Keywords:bonds (chemical), compressive strength, detonation, explosives, polymers, propellants, reaction kinetics, shear deformation, shear flow, shock waves, slip, thermomechanical treatment
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG0980
Issue or Number:12
Classification Code:PACS: 82.40.Fp, 62.20.F-, 81.40.Gh, 81.40.Lm, 82.20.Wt, 82.33.Vx
DOI:10.1063/1.4729114
Record Number:CaltechAUTHORS:20120731-094128604
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20120731-094128604
Official Citation: Anisotropic shock sensitivity for β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine energetic material under compressive-shear loading from ReaxFF-lg reactive dynamics simulations Tingting Zhou, Sergey V. Zybin, Yi Liu, Fenglei Huang, and William A. Goddard, III J. Appl. Phys. 111, 124904 (2012); http://dx.doi.org/10.1063/1.4729114
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:32814
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:31 Jul 2012 17:24
Last Modified:09 Nov 2021 21:30

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