High-Pressure Crystal Structures of an Insensitive Energetic Crystal: 1,1-Diamino-2,2-dinitroethene

被引:37
作者
Dreger, Zbigniew A. [1 ,2 ]
Stash, Adam I. [3 ]
Yu, Zhi-Gang [1 ,2 ]
Chen, Yu-Sheng [4 ]
Tao, Yuchuan [1 ,2 ]
Gupta, Yogendra M. [1 ,2 ]
机构
[1] Washington State Univ, Inst Shock Phys, Pullman, WA 99164 USA
[2] Washington State Univ, Dept Phys & Astron, Pullman, WA 99164 USA
[3] LY Karpov Phys Chem Res Inst, State Sci Ctr Russian Federat, Ul Obukha 10, Moscow 103064, Russia
[4] Univ Chicago, ChemMatCARS, Adv Photon Source, Argonne, IL 60439 USA
基金
美国国家科学基金会;
关键词
EQUATION-OF-STATE; DENSITY MATERIAL; SINGLE-CRYSTALS;
D O I
10.1021/acs.jpcc.5b10644
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Understanding the insensitivity/stability of insensitive high explosive crystals requires detailed structural information at high pressures and high temperatures of interest. Synchrotron single-crystal X-ray diffraction experiments were used to determine the high-pressure structures of 1,1-diamino-2,2-dinitroethene (FOX-7), a prototypical insensitive high explosive. The phase transition around 4.5 GPa was investigated and the structures were determined at 4.27 GPa (alpha' phase) and 5.9 GPa (e phase). The alpha' phase (monoclinic, P2(1)/n), structurally indistinguishable from the ambient a phase, transforms to the new e phase (triclinic, P1). The most notable features of the e phase, compared to those of the a' phase, are formation of planar layers and flattening of molecules. Density functional theory (DFT-D2) calculations complemented the experimental results. The results presented here are important for understanding the molecular and crystalline attributes governing the high-pressure insensitivity/stability of insensitive high explosive crystals.
引用
收藏
页码:1218 / 1224
页数:7
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