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Spectroscopic Insights into the Reactivity of Energetic Materials

  • Energetic materials (explosives, propellants, pyrotechnics, and gas generators; EM) release large amounts of energy when initiated by mechanical loading and have many technological applications including in energy storage and propulsion. The accidental initiation of an EM – particularly in the wrong setting – has the potential to be catastrophic. Unfortunately, there is little understood about what determines the sensitivity of a given EM. This poses severe restrictions on our ability to design new and safer EMs. Aiming to better understand the initiation mechanisms of EMs, we here investigate the reactivity of simple, isomorphous azides (MN3 M=Li, Na). Both metal azides contain the same explosophoric azido anions, but differ significantly in their reactivity, presumably owing to different bonding interactions between the anion and the metal cation. This interaction offers a promising probe for X-ray spectroscopy and quantum chemical simulations. In noting that mechanical initiationEnergetic materials (explosives, propellants, pyrotechnics, and gas generators; EM) release large amounts of energy when initiated by mechanical loading and have many technological applications including in energy storage and propulsion. The accidental initiation of an EM – particularly in the wrong setting – has the potential to be catastrophic. Unfortunately, there is little understood about what determines the sensitivity of a given EM. This poses severe restrictions on our ability to design new and safer EMs. Aiming to better understand the initiation mechanisms of EMs, we here investigate the reactivity of simple, isomorphous azides (MN3 M=Li, Na). Both metal azides contain the same explosophoric azido anions, but differ significantly in their reactivity, presumably owing to different bonding interactions between the anion and the metal cation. This interaction offers a promising probe for X-ray spectroscopy and quantum chemical simulations. In noting that mechanical initiation results from mechanical impact – with high local pressures – we are particularly interested in identifying how this bonding interaction changes as a function of pressure. This interaction offers a promising probe for X-ray spectroscopy and quantum chemical simulations. In noting that mechanical initiation results from mechanical impact – with high local pressures – we are particularly interested in identifying how this bonding interaction changes as a function of pressure. Here we show results from DFT simulations that indicate a shift in electronic structure and changes in the metal-azide bond with increasing pressure, which is further investigated through experimental XAS spectra. Together, our results show promising insights into the behaviour of simple metal azide EMs.zeige mehrzeige weniger

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Metadaten
Autor*innen:Jakob Hein-Paar
Koautor*innen:Adam A. L. Michalchuk, Ana Guilherme Buzanich
Dokumenttyp:Posterpräsentation
Veröffentlichungsform:Präsentation
Sprache:Englisch
Jahr der Erstveröffentlichung:2023
Organisationseinheit der BAM:6 Materialchemie
6 Materialchemie / 6.3 Strukturanalytik
DDC-Klassifikation:Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten
Freie Schlagwörter:Energetic materials
Themenfelder/Aktivitätsfelder der BAM:Material
Veranstaltung:SXR2023 - Principles of Functionality From Soft X-Ray Spectroscopy
Veranstaltungsort:Berlin, Germany
Beginndatum der Veranstaltung:11.09.2023
Enddatum der Veranstaltung:15.09.2023
Verfügbarkeit des Dokuments:Datei im Netzwerk der BAM verfügbar ("Closed Access")
Datum der Freischaltung:16.11.2023
Referierte Publikation:Nein
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