The high-pressure study of furazan-based energetic material 3,4-bis(3-nitrofuazan-4-yl)furoxan (DNTF): structural,...

The furazan-based energetic material 3,4-bis(3-nitrofuazan-4-yl)furoxan (DNTF) is widely utilized in mixed explosives such as melt-cast explosives, high-power warheads, and propellants. The high-pressure response of DNTF exhibits unresolved uncertainties requiring further investigation. Therefore, in this paper, we focus on the structural stability of DNTF under high pressure. The structural, electronic, and mechanical properties and sensitivity characteristics under 0-100 GPa have been integrally studied. At ambient pressure, the phonon spectrum and mechanical properties confirm structural stability. Under compression, the crystal exhibits pronounced anisotropy. Applied pressure induces pronounced anisotropy in the crystal structure. A pressure-driven transition from van der Waals interactions to covalent bonds occurs at 80 GPa. Electronic analysis reveals bandgap reduction and effective mass decrease under compression corresponding to enhanced impact sensitivity. Mechanical property evaluations verify dynamic stability across the studied pressure range. Calculated B/G ratios and Cauchy pressure ( $C_{12}-C_{44}$ ) values demonstrate ductile behavior of DNTF under these pressures. These integrated findings deepen understanding of DNTF's high-pressure structural evolution and mechanical responses providing crucial theoretical foundations for material design and safety assessments under extreme pressures.

Density functional theory calculations were performed to investigate the structural, electronic, and mechanical properties of the furazan-based energetic material 3,4-bis(3-nitrofuazan-4-yl)furoxan (DNTF) under 0-100-GPa pressures. The calculations were performed in the CASTEP code using the norm-conserving pseudopotential approach.