Crystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning

Abstract

AbstractTemperature-induced morphological changes are one of the strategies for designing crystal shapes, but the role of temperature in enhancing or inhibiting crystal growth is not well understood yet. To meet the requirements of high density and low sensitivity, we need to control the crystal morphology of the energetic materials. We studied the crystal morphology of 1,1-diamino-2,2-dinitroethylene (FOX-7) in dimethyl sulfoxide/water mixed solvent by using the modified Hartman-Perdok theorem. Molecular dynamics simulations were used to determine the interaction of FOX-7 and solvents. The results showed that the crystal shape of FOX-7 is hexagonal, the (101) face is the largest exposed face and is adjacent to six crystal faces at 354 K. As the temperature goes down, the area of the (001) face is significantly reduced. The crystal morphology of FOX-7 at 324 K has a smaller aspect ratio of 4.72, and this temperature is suitable for tuning the morphology from slender hexagon into diamond. The prediction results are in remarkable agreement with the experiments. Moreover, we predicted the evolution path of FOX-7 morphology by Gibbs-Curie-Wulff theorem and explained the variation of crystal shape caused by different external conditions in the actual crystallization process.