Theoretical design and exploration of novel high energy density materials based on silicon
Si-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 densi...
| Main Authors: | , , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2020
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/139462 |
| _version_ | 1826120709800198144 |
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| author | Xi, Hong-Wei Goh, Ho Wee Xu, Jason Zhichuan Lee, Peter Peng Foo Lim, Kok Hwa |
| author2 | School of Materials Science & Engineering |
| author_facet | School of Materials Science & Engineering Xi, Hong-Wei Goh, Ho Wee Xu, Jason Zhichuan Lee, Peter Peng Foo Lim, Kok Hwa |
| author_sort | Xi, Hong-Wei |
| collection | NTU |
| description | Si-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. |
| first_indexed | 2024-10-01T05:20:54Z |
| format | Journal Article |
| id | ntu-10356/139462 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T05:20:54Z |
| publishDate | 2020 |
| record_format | dspace |
| spelling | ntu-10356/1394622020-06-01T10:26:40Z Theoretical design and exploration of novel high energy density materials based on silicon Xi, Hong-Wei Goh, Ho Wee Xu, Jason Zhichuan Lee, Peter Peng Foo Lim, Kok Hwa School of Materials Science & Engineering National Institute of Education Engineering::Materials Ab Initio Molecular Dynamics Simulation Density Si-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. 2020-05-19T09:25:09Z 2020-05-19T09:25:09Z 2017 Journal Article Xi, 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:10.1080/07370652.2017.1399943 0737-0652 https://hdl.handle.net/10356/139462 10.1080/07370652.2017.1399943 2-s2.0-85035358577 3 36 291 301 en Journal of Energetic Materials © 2018 Taylor & Francis Group, LLC. All rights reserved. |
| spellingShingle | Engineering::Materials Ab Initio Molecular Dynamics Simulation Density Xi, Hong-Wei Goh, Ho Wee Xu, Jason Zhichuan Lee, Peter Peng Foo Lim, Kok Hwa Theoretical design and exploration of novel high energy density materials based on silicon |
| title | Theoretical design and exploration of novel high energy density materials based on silicon |
| title_full | Theoretical design and exploration of novel high energy density materials based on silicon |
| title_fullStr | Theoretical design and exploration of novel high energy density materials based on silicon |
| title_full_unstemmed | Theoretical design and exploration of novel high energy density materials based on silicon |
| title_short | Theoretical design and exploration of novel high energy density materials based on silicon |
| title_sort | theoretical design and exploration of novel high energy density materials based on silicon |
| topic | Engineering::Materials Ab Initio Molecular Dynamics Simulation Density |
| url | https://hdl.handle.net/10356/139462 |
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