Molecular Structures, Dipole Moments, and Electronic Properties of β-HMX under External Electric Field from First-Principles Calculations
Yu-Shi Liu,
Wei Zeng,
Fu-Sheng Liu
et al.
Abstract:In
order to investigate the impact of an external electric
field
on the sensitivity of β-HMX explosives, we employ first-principles
calculations to determine the molecular structure, dipole moment,
and electronic properties of both β-HMX crystals and individual
β-HMX molecules under varying electric fields. When the external
electric field is increasing along the [100], [010], and [001] crystallographic
directions of β-HMX, the calculation results indicate that an
increase in the bond length (N1–N3/N1′–N3′)
of… Show more
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