Jump to main content
Jump to site search
SCHEDULED MAINTENANCE Close the message box

Maintenance work is planned for Monday 16 August 2021 from 07:00 to 23:59 (BST).

Website performance may be temporarily affected and you may not be able to access some PDFs or images. If this does happen, refreshing your web browser should resolve the issue. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 105, 2015

Formation and growth mechanisms of natural metastable twin boundary in crystalline β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a computational study

Author affiliations

Abstract

The twin boundary (TB), a typical planar defect, occurs naturally in molecular explosives and manipulates their sensitivities to external stimuli. We systemically studied the formation and growth mechanisms of the TBs in the β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX) crystal by using self-consistent charge density functional tight binding with dispersion corrections. The three TB species along the [010] zone axis based upon the experiments were considered. The (001)/[010] TB species are more favorable energetically than other TB species. The twinning in β-HMX most probably occurs on the (001) plane rather than on the (101) plane, which reproduces the naturally occurred twinned crystals in the experiments well. The TB-induced symmetry breaking alters not only the geometries but also on the electronic structures of the HMX molecules located at TB. The inner surface, outer surface, and intersection of the two surfaces are suggested to play vital roles in sensitizing the condensed phase β-HMX and to act as a trigger in initiating the chemical decomposition. The HMX molecule is most likely to be adsorbed in the concave site on (001) plane through either normal or twinning pathway in a competitive manner. After the grooves on (001) surface being filled, new grooves merge naturally for further adsorption.

Graphical abstract: Formation and growth mechanisms of natural metastable twin boundary in crystalline β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a computational study

Supplementary files

Article information


Submitted
01 Aug 2015
Accepted
05 Oct 2015
First published
05 Oct 2015

RSC Adv., 2015,5, 86041-86049
Article type
Paper

Formation and growth mechanisms of natural metastable twin boundary in crystalline β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a computational study

Z. Liu, Q. Wu, W. Zhu and H. Xiao, RSC Adv., 2015, 5, 86041 DOI: 10.1039/C5RA15324G

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.


Social activity

Search articles by author

Spotlight

Advertisements