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

作者：Yi Wang, Yuji Liu, Siwei Song, Zhijian Yang, Xiujuan Qi, Kangcai Wang, Yu Liu, Qinghua Zhang, Yong Tian · 发表于：Nature Communications · 年份：2018 · DOI：10.1038/s41467-018-04897-z · 被引用次数：407 · 研究领域：Energetic Materials and Combustion、Crystallography and molecular interactions、Boron and Carbon Nanomaterials Research

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.