TY - JOUR
T1 - Accelerating the discovery of insensitive high-energy-density materials by a materials genome approach
AU - Wang, Yi
AU - Liu, Yuji
AU - Liu, Yu
AU - Song, Siwei
AU - Yang, Zhijian
AU - Qi, Xiujuan
AU - Wang, Kangcai
AU - Zhang, Qinghua
AU - Tian, Yong
N1 - Publisher Copyright:
© 2018 The Author(s).
PY - 2018/12/1
Y1 - 2018/12/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85048982194&partnerID=8YFLogxK
U2 - 10.1038/s41467-018-04897-z
DO - 10.1038/s41467-018-04897-z
M3 - 文章
C2 - 29934564
AN - SCOPUS:85048982194
SN - 2041-1723
VL - 9
JO - Nature Communications
JF - Nature Communications
IS - 1
M1 - 2444
ER -