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Vibrationally Induced Metallisation of the Energetic Azide α-NaN3

Abstract

As initiation of an energetic material requires rupture of a covalent bond, and therefore population of antibonding electronic states, consideration of the electronic band gap has dominated initiation mechanisms for solid state materials. Most prominent are models based on metallisation, where static mechanical perturbation leads to closing of the electronic band gap. This work explores an alternative mecahnism for the dynamic metallisation of a model energetic material, where vibrational excitation resulting from mechanical impact is found to induce transient metallisation of \alpha-NaN3. The normal coordinates associated with bending the azido anion closes the electronic band gap, facilitating the formation of highly reactive species important for initiation of energetic materials. The DFT simulated vibrational spectrum of \alpha-NaN3 exhibit excellent reproduction of the experimental low-temperature inelastic neutron scattering spectrum (INS).

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Publication details

The article was received on 02 Oct 2018, accepted on 05 Nov 2018 and first published on 05 Nov 2018


Article type: Paper
DOI: 10.1039/C8CP06161K
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
  • Open access: Creative Commons BY license
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    Vibrationally Induced Metallisation of the Energetic Azide α-NaN3

    A. A.L. Michalchuk, S. Rudic, C. R. Pulham and C. A. Morrison, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP06161K

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