title: Computational investigation on the new high energy density material of aluminum enriched 1, 1-diamino-2, 2-dinitroethylene.
abstract: Aluminum enriched 1, 1-diamino-2, 2-dinitroethylene (Al-FOX-7) crystal, as a new high energy density material (HEDM), was designed and investigated using grand canonical monte carlo (GCMC), NVT+NPT-molecular dynamics (MD) and GGA-PBE-density functional theory (DFT) methods. The results show that, Al atoms break out H-bond of functional group of FOX-7 crystal, and form new Al-H and Al-O bonds. Their atomic content (x) influences the surface electronic states, friction sensitivities and cj detonation properties of Al-FOX-7 crystals. While x is 4 atoms, the crystal has the highest friction sensitivities and cj detonation temperatures, which are about 1.5 times to that of FOX-7 crystal.
authors: Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Urumqi, 830011, China. bianliang555551@126.com
authors: Liang
authors: L
authors: Bian
authors: Yuanjie
authors: Y
authors: Shu
authors: Jinbao
authors: J
authors: Xu
authors: Lei
authors: L
authors: Wang