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Title: Strategies for achieving balance between detonation performance and crystal stability of high-energy-density materials
Authors: Li, Chongyang
Li, Hui
Zong, He-Hou
Huang, Yongli
Gozin, Michael
Sun, Changqing
Zhang, Lei
Keywords: Engineering::Electrical and electronic engineering
Issue Date: 2020
Source: 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
Journal: iScience
Abstract: 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.
ISSN: 2589-0042
DOI: 10.1016/j.isci.2020.100944
Rights: © 2020 The Author(s). This is an open access article under the CC BY-NC-ND license (
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:EEE Journal Articles

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