Michalchuk, A.A.L., Fincham, P.T., Portius, P. orcid.org/0000-0001-8133-8860 et al. (2 more authors) (2018) A Pathway to the Athermal Impact Initiation of Energetic Azides. Journal of Physical Chemistry C, 122 (34). pp. 19395-19408. ISSN 1932-7447
Abstract
Energetic materials (explosives, propellants and pyrotechnics) are used in a broad range of public and private sector applications. The design of novel, safe materials is therefore of critical importance. Until now, no physical mechanism has been described to rationalize the impact sensitivity properties of energetic materials. Investigation therefore has required lengthy synthesis and experimental testing. Based on knowledge of the effects of mechanical impact, an ab initio model is developed to rationalize and describe the impact sensitivity of a series of crystalline energetic azide materials. It is found that electronic excitation of the azido anion is sufficient for initiation of these materials. The athermal excitation can be achieved through consideration of non-adiabatic, vibronic processes. Across the series of azides studied here, the electronic structure of the azido anion is found to remain largely constant. By considering only the relative rates of vibrational energy transfer within the crystalline materials, it is found that a direct correlation exists between the relative impact sensitivity and the rate of energy up-conversion. Thus, the present contribution demonstrates a fully ab initio method to describe the athermal initiation of ideal, crystalline energetic materials, and predict their relative sensitivity. Without the need for any experimental input beyond a crystal structure, this method therefore offers a means to selectively design novel materials for targeted application.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2018 American Chemical Society. This is an author-produced version of a paper subsequently published in Journal of Physical Chemistry C. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Science (Sheffield) > Department of Chemistry (Sheffield) |
Funding Information: | Funder Grant number DEFENCE SCIENCE AND TECHNOLOGY LABORATORY DSTLX-1000112699 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 03 Sep 2018 15:13 |
Last Modified: | 25 Apr 2024 13:57 |
Status: | Published |
Publisher: | American Chemical Society |
Refereed: | Yes |
Identification Number: | 10.1021/acs.jpcc.8b05285 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:135217 |