Strategies for Achieving Balance between Detonation Performance and Crystal Stability of High-Energy-Density Materials
Summary: 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 optim...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2020-03-01
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| Series: | iScience |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2589004220301280 |
| _version_ | 1828467418904657920 |
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| author | Chongyang Li Hui Li He-Hou Zong Yongli Huang Michael Gozin Chang Q. Sun Lei Zhang |
| author_facet | Chongyang Li Hui Li He-Hou Zong Yongli Huang Michael Gozin Chang Q. Sun Lei Zhang |
| author_sort | Chongyang Li |
| collection | DOAJ |
| description | Summary: 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. : Computational Method in Materials Science; Density Functional Theory (DFT); Energy Materials; Materials Design Subject Areas: Computational Method in Materials Science, Density Functional Theory (DFT), Energy Materials, Materials Design |
| first_indexed | 2024-12-11T04:04:59Z |
| format | Article |
| id | doaj.art-49da48aa797e4fb095ca5864b298553e |
| institution | Directory Open Access Journal |
| issn | 2589-0042 |
| language | English |
| last_indexed | 2024-12-11T04:04:59Z |
| publishDate | 2020-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | iScience |
| spelling | doaj.art-49da48aa797e4fb095ca5864b298553e2022-12-22T01:21:32ZengElsevieriScience2589-00422020-03-01233Strategies for Achieving Balance between Detonation Performance and Crystal Stability of High-Energy-Density MaterialsChongyang Li0Hui Li1He-Hou Zong2Yongli Huang3Michael Gozin4Chang Q. Sun5Lei Zhang6Key Laboratory of Low-dimensional Materials and Application Technology (Ministry of Education), School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China; CAEP Software Center for High Performance Numerical Simulation, Beijing 100088, ChinaScience and Technology on Combustion and Explosion Laboratory, Xi'an Modern Chemistry Research Institute, Xi'an 710065, China; School of Chemistry, Faculty of Exact Science, Tel Aviv University, Tel Aviv 69978, IsraelInstitute of Chemical Materials, China Academy of EngineeringPhysics (CAEP), Mianyang 621900, ChinaKey Laboratory of Low-dimensional Materials and Application Technology (Ministry of Education), School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China; Corresponding authorSchool of Chemistry, Faculty of Exact Science, Tel Aviv University, Tel Aviv 69978, Israel; Corresponding authorEBEAM, Yangtze Normal University, Chongqing 408100, China; NOVITAS, Nanyang Technological University, Singapore 639798, Singapore; Corresponding authorCAEP Software Center for High Performance Numerical Simulation, Beijing 100088, China; Institute of Applied Physics and Computational Mathematics, Beijing 100088, China; Corresponding authorSummary: 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. : Computational Method in Materials Science; Density Functional Theory (DFT); Energy Materials; Materials Design Subject Areas: Computational Method in Materials Science, Density Functional Theory (DFT), Energy Materials, Materials Designhttp://www.sciencedirect.com/science/article/pii/S2589004220301280 |
| spellingShingle | Chongyang Li Hui Li He-Hou Zong Yongli Huang Michael Gozin Chang Q. Sun Lei Zhang Strategies for Achieving Balance between Detonation Performance and Crystal Stability of High-Energy-Density Materials iScience |
| 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 |
| url | http://www.sciencedirect.com/science/article/pii/S2589004220301280 |
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