Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/139462
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dc.contributor.authorXi, Hong-Weien_US
dc.contributor.authorGoh, Ho Weeen_US
dc.contributor.authorXu, Jason Zhichuanen_US
dc.contributor.authorLee, Peter Peng Fooen_US
dc.contributor.authorLim, Kok Hwaen_US
dc.date.accessioned2020-05-19T09:25:09Z-
dc.date.available2020-05-19T09:25:09Z-
dc.date.issued2017-
dc.identifier.citationXi, H.-W., Goh, H. W., Xu, J. Z., Lee, P. P. F., & Lim, K. H. (2018). Theoretical design and exploration of novel high energy density materials based on silicon. Journal of Energetic Materials, 36(3), 291-301. doi:10.1080/07370652.2017.1399943en_US
dc.identifier.issn0737-0652en_US
dc.identifier.urihttps://hdl.handle.net/10356/139462-
dc.description.abstractSi-based high energy density materials (HEDMs) have been theoretically studied based on density functional theory and ab initio molecular dynamics simulation. These HEDM compounds have a unique fused-heterocyclic structure centered at Si. A new theoretical technique was used to predict crystal density of HEDMs. It takes into considerations crystal packing and intermolecular interactions. The calculation predicts that the new class of HEDMs can have significantly higher densities than classical energetic materials (from 2.05 to 2.30 g/cm3). Their heats of formation are significantly higher than that of classical energetic materials. In addition, electronic structures of the chemical bonds within these HEDM compounds were theoretically determined and discussed in relation to sensitivity and stability of the compounds. The present research discovers that creatively designed substitution of C by Si in HEDMs can potentially lead to promising candidates with high performance, moderately high thermal stability, and low-impact sensitivity.en_US
dc.language.isoenen_US
dc.relation.ispartofJournal of Energetic Materialsen_US
dc.rights© 2018 Taylor & Francis Group, LLC. All rights reserved.en_US
dc.subjectEngineering::Materialsen_US
dc.titleTheoretical design and exploration of novel high energy density materials based on siliconen_US
dc.typeJournal Articleen
dc.contributor.schoolSchool of Materials Science & Engineeringen_US
dc.contributor.schoolNational Institute of Educationen_US
dc.identifier.doi10.1080/07370652.2017.1399943-
dc.identifier.scopus2-s2.0-85035358577-
dc.identifier.issue3en_US
dc.identifier.volume36en_US
dc.identifier.spage291en_US
dc.identifier.epage301en_US
dc.subject.keywordsAb Initio Molecular Dynamics Simulationen_US
dc.subject.keywordsDensityen_US
item.grantfulltextnone-
item.fulltextNo Fulltext-
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