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

Yi Wang, Yuji Liu, Siwei Song, Zhijian Yang, Xiujuan Qi, Kangcai Wang, Yu Liu, Qinghua Zhang () and Yong Tian
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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)

Nature Communications, 2018, vol. 9, issue 1, 1-11

Abstract: 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.

Date: 2018
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DOI: 10.1038/s41467-018-04897-z

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