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Molecular dynamics study of mechanical properties of HMX–PS interface

1 Center for Precision Engineering, Harbin Institute of Technology, Harbin 150001, China
2 Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 421900, China

Topical Section: Theory, simulations and modeling of materials

The interface between explosive crystal and binder polymer plays a critical role in the stabilities of energetic materials. In the present work, we investigate the mechanical properties of cyclotetramethylenetetranitramine (HMX)–polystyrene (PS) interface by performing molecular dynamics simulations of uniaxial tension, nanoindentation and nanoscratching tests. Our simulation results indicate that the HMX–PS interface has a mediate strength between HMX of high strength and PS of low strength. In particular for nanoindentation and nanoscratching, the distance of indentation position or scratching position to the HMX–PS interface has a strong influence on mechanical deformation behavior of HMX–PS system. Specifically, the HMX–PS interface has the lowest indentation force and scratching force than both the HMX and the PS.
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