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Abstract A theoretical study is shown for the structural, electronic, mechanical and surface properties of α-type hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in the framework of near-first-principles density-functional theory. The calculated results indicate that… Click to show full abstract
Abstract A theoretical study is shown for the structural, electronic, mechanical and surface properties of α-type hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in the framework of near-first-principles density-functional theory. The calculated results indicate that α-RDX is an insulator material with an indirect bandgap and shows the anisotropic impact sensitivity along different directions. The directional dependence of Young's modulus is obtained, showing the anisotropic elasticity is related to the anisotropic impact sensitivity. The influences of surfaces on sensitivity indicate that the more sensitivity of the surface is, the bigger surface energy is.
Journal Title: Vacuum
Year Published: 2017
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