Strategies for achieving balance between detonation performance and crystal stability of high-energy-density materials
Performance-stability contradiction of high-energy-density materials (HEDMs) is a long-standing puzzle in the field of chemistry and material science. Bridging the gap that exists between detonation performance of new HEDMs and their stability remains a formidable challenge. Achieving optimal balanc...
| 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/10356/145565 |
| _version_ | 1826115981132431360 |
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| author | Li, Chongyang Li, Hui Zong, He-Hou Huang, Yongli Gozin, Michael Sun, Changqing Zhang, Lei |
| author2 | School of Electrical and Electronic Engineering |
| author_facet | School of Electrical and Electronic Engineering Li, Chongyang Li, Hui Zong, He-Hou Huang, Yongli Gozin, Michael Sun, Changqing Zhang, Lei |
| author_sort | Li, Chongyang |
| collection | NTU |
| description | Performance-stability contradiction of high-energy-density materials (HEDMs) is a long-standing puzzle in the field of chemistry and material science. Bridging the gap that exists between detonation performance of new HEDMs and their stability remains a formidable challenge. Achieving optimal balance between the two contradictory factors is of a significant demand for deep-well oil and gas drilling, space exploration, and other civil and defense applications. Herein, supercomputers and latest quantitative computational strategies were employed and high-throughput quantum calculations were conducted for 67 reported HEDMs. Based on statistical analysis of large amounts of physico-chemical data, in-crystal interspecies interactions were identified to be the one that provokes the performance-stability contradiction of HEDMs. To design new HEDMs with both good detonation performance and high stability, the proposed systematic and comprehensive strategies must be satisfied, which could promote the development of crystal engineering of HEDMs to an era of theory-guided rational design of materials. |
| first_indexed | 2024-10-01T04:03:57Z |
| format | Journal Article |
| id | ntu-10356/145565 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T04:03:57Z |
| publishDate | 2020 |
| record_format | dspace |
| spelling | ntu-10356/1455652020-12-28T09:14:12Z Strategies for achieving balance between detonation performance and crystal stability of high-energy-density materials Li, Chongyang Li, Hui Zong, He-Hou Huang, Yongli Gozin, Michael Sun, Changqing Zhang, Lei School of Electrical and Electronic Engineering Centre for Micro-/Nano-electronics (NOVITAS) Engineering::Electrical and electronic engineering Performance-stability High-energy-density Materials Performance-stability contradiction of high-energy-density materials (HEDMs) is a long-standing puzzle in the field of chemistry and material science. Bridging the gap that exists between detonation performance of new HEDMs and their stability remains a formidable challenge. Achieving optimal balance between the two contradictory factors is of a significant demand for deep-well oil and gas drilling, space exploration, and other civil and defense applications. Herein, supercomputers and latest quantitative computational strategies were employed and high-throughput quantum calculations were conducted for 67 reported HEDMs. Based on statistical analysis of large amounts of physico-chemical data, in-crystal interspecies interactions were identified to be the one that provokes the performance-stability contradiction of HEDMs. To design new HEDMs with both good detonation performance and high stability, the proposed systematic and comprehensive strategies must be satisfied, which could promote the development of crystal engineering of HEDMs to an era of theory-guided rational design of materials. Published version 2020-12-28T09:14:12Z 2020-12-28T09:14:12Z 2020 Journal Article Li, C., Li, H., Zong, H.-H., Huang, Y., Gozin, M., Sun, C., & Zhang, L. (2020). Strategies for achieving balance between detonation performance and crystal stability of high-energy-density materials. iScience, 23(3), 100944-. doi:10.1016/j.isci.2020.100944 2589-0042 https://hdl.handle.net/10356/145565 10.1016/j.isci.2020.100944 32163898 3 23 en iScience © 2020 The Author(s). This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). application/pdf |
| spellingShingle | Engineering::Electrical and electronic engineering Performance-stability High-energy-density Materials Li, Chongyang Li, Hui Zong, He-Hou Huang, Yongli Gozin, Michael Sun, Changqing Zhang, Lei Strategies for achieving balance between detonation performance and crystal stability of high-energy-density materials |
| title | Strategies for achieving balance between detonation performance and crystal stability of high-energy-density materials |
| title_full | Strategies for achieving balance between detonation performance and crystal stability of high-energy-density materials |
| title_fullStr | Strategies for achieving balance between detonation performance and crystal stability of high-energy-density materials |
| title_full_unstemmed | Strategies for achieving balance between detonation performance and crystal stability of high-energy-density materials |
| title_short | Strategies for achieving balance between detonation performance and crystal stability of high-energy-density materials |
| title_sort | strategies for achieving balance between detonation performance and crystal stability of high energy density materials |
| topic | Engineering::Electrical and electronic engineering Performance-stability High-energy-density Materials |
| url | https://hdl.handle.net/10356/145565 |
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