The present study constructed and optimized FOX-7 crystal using a novel technique including grand canonical monte carlo （GCMC）, density functional theory （DFT） and molecular dynamics （MD） methods. Therein, the c...The present study constructed and optimized FOX-7 crystal using a novel technique including grand canonical monte carlo （GCMC）, density functional theory （DFT） and molecular dynamics （MD） methods. Therein, the crystal density, atomic and electronic actions were considered. The results showed that the 1.96 g.cm-3 FOX-7 crystal has the highest stability and detonation properties, such as the total crystal energy, surface electronic density, friction sensitivity, detonation pressure, and so on. These results are close to the experimental data.展开更多
基金Supported by the National Natural Science Foundation of China (11011120241 and 11076002)China Academy of Engineering Physics "Double Hundred Talents Project" candidates optional subjects (2008Rc01)China Academy of Engineering Physics Science and Technology Development Fund (2010A0302012)
文摘The present study constructed and optimized FOX-7 crystal using a novel technique including grand canonical monte carlo （GCMC）, density functional theory （DFT） and molecular dynamics （MD） methods. Therein, the crystal density, atomic and electronic actions were considered. The results showed that the 1.96 g.cm-3 FOX-7 crystal has the highest stability and detonation properties, such as the total crystal energy, surface electronic density, friction sensitivity, detonation pressure, and so on. These results are close to the experimental data.
