Explosive material

Chemistry

Materials science

Detonation

Electronic engineering

Graphite

Engineering

Composite material

Sensitivity (control systems)

Physics

Energetic material

Nanotechnology

Organic chemistry

Detonation velocity

Energy density

Engineering physics

Nature Communications

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.

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