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Accelerating the discovery of insensitive high-energy-density materials by a materials genome approach

Author

Listed:
  • Yi Wang

    (China Academy of Engineering Physics (CAEP))

  • Yuji Liu

    (China Academy of Engineering Physics (CAEP))

  • Siwei Song

    (China Academy of Engineering Physics (CAEP))

  • Zhijian Yang

    (China Academy of Engineering Physics (CAEP))

  • Xiujuan Qi

    (Southwest University of Science and Technology)

  • Kangcai Wang

    (China Academy of Engineering Physics (CAEP))

  • Yu Liu

    (China Academy of Engineering Physics (CAEP))

  • Qinghua Zhang

    (China Academy of Engineering Physics (CAEP))

  • Yong Tian

    (China Academy of Engineering Physics (CAEP))

Abstract

Finding new high-energy-density materials with desired properties has been intensely-pursued in recent decades. However, the contradictory relationship between high energy and low mechanical sensitivity makes the innovation of insensitive high-energy-density materials an enormous challenge. Here, we show how a materials genome approach can be used to accelerate the discovery of new insensitive high-energy explosives by identification of “genetic” features, rapid molecular design, and screening, as well as experimental synthesis of a target molecule, 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide. This as-synthesized energetic compound exhibits a graphite-like layered crystal structure with a high measured density of 1.95 g cm−3, high thermal decomposition temperature of 284 °C, high detonation velocity of 9169 m s−1, and extremely low mechanical sensitivities (impact sensitivity, >60 J and friction sensitivity, >360 N). Besides the considered system of six-member aromatic and hetero-aromatic rings, this materials genome approach can also be applicable to the development of new high-performing energetic materials.

Suggested Citation

  • Yi Wang & Yuji Liu & Siwei Song & Zhijian Yang & Xiujuan Qi & Kangcai Wang & Yu Liu & Qinghua Zhang & Yong Tian, 2018. "Accelerating the discovery of insensitive high-energy-density materials by a materials genome approach," Nature Communications, Nature, vol. 9(1), pages 1-11, December.
    • Handle: RePEc:nat:natcom:v:9:y:2018:i:1:d:10.1038_s41467-018-04897-z
    DOI: 10.1038/s41467-018-04897-z
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    Cited by:

    1. Jie Li & Yubing Liu & Wenqi Ma & Teng Fei & Chunlin He & Siping Pang, 2022. "Tri-explosophoric groups driven fused energetic heterocycles featuring superior energetic and safety performances outperforms HMX," Nature Communications, Nature, vol. 13(1), pages 1-7, December.
    2. Li, Jing & Yu, Qian, 2024. "Scientists’ disciplinary characteristics and collaboration behaviour under the convergence paradigm: A multilevel network perspective," Journal of Informetrics, Elsevier, vol. 18(1).

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