Qingming Zhang

The first principle studies of the structural and vibrational properties of solid -HMX under compression

The structural, vibrational and electronic properties of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX) crystal under high pressure up to 40 GPa have been studied using density functional theory (DFT). The pressure dependences on the cell volume, lattice constants, and molecular geometry of solid β-HMX are presented and discussed. It is found that the N–N bonds are significantly reduced under compression, which may be of importance for initial decomposition. Based on the optimized crystal structures, the vibrational frequencies for the internal and lattice modes of the β-HMX crystal at ambient and high pressures are computed, and the pressure-induced frequency shifts of these modes are discussed.

The pressure-induced phase transition of the solid -HMX

The structural, vibrational and thermodynamic properties of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β–HMX) crystal have been studied using the isothermal-isobaric molecular dynamics (NPT-MD) simulations. The variations of cell volume, lattice constants and molecular geometry of solid β–HMX are presented and discussed at different pressure and temperature. It was found that the N–N bond is significantly lengthened with increasing temperature, which suggests that it is relevant to the initial decomposition. An abrupt change at 27 Gpa for the volume and internal geometrical parameters was observed. This is in good accord with the experimental observation that there is a phase transition at 27 GPa, which is clearly due to conformational change, not chemical reaction. The vibrational frequencies at ambient conditions agree well with experimental results, and the pressure/temperature-induced frequency shifts of these modes are discussed. Frequency discontinuity was also observed at pressure when the phase transition occurred. The Grüneisen parameter was obtained using the vibrational frequency.

Molecular dynamics simulation of shock melting of aluminum single crystal

Molecular dynamics method in conjunction with multi-scale shock technique is employed to study the melting characteristics of aluminum single crystal under dynamic conditions. The simulated results show that a linear relationship exists between the shock wave velocity and particle velocity, in good agreement with the experimental data. Comparing the Lindemann melting curve with the two Hugoniot curves for the solid and liquid phases, the Hugoniot melting is found to begin at 93.6 GPa and end at 140 GPa, which is consistent with the theoretical calculations. The impact of crystal defects on the melting characteristics of aluminum single crystal is also studied, and the results indicate that the pressure and temperature increase slightly for the system experiencing the same dynamic loading due to the crystal defects.

Theoretical model for plasma expansion generated by hypervelocity impact

The hypervelocity impact experiments of spherical LY12 aluminum projectile diameter of 6.4 mm on LY12 aluminum target thickness of 23 mm have been conducted using a two-stage light gas gun. The impact velocity of the projectile is 5.2, 5.7, and 6.3 km/s, respectively. The experimental results show that the plasma phase transition appears under the current experiment conditions, and the plasma expansion consists of accumulation, equilibrium, and attenuation. The plasma characteristic parameters decrease as the plasma expands outward and are proportional with the third power of the impact velocity, i.e., (Te, ne) ∝ vp3. Based on the experimental results, a theoretical model on the plasma expansion is developed and the theoretical results are consistent with the experimental data.

Ab initio and molecular dynamics studies of solid β-HMX: effects of hydrostatic pressure and high temperature

Using first-principles density functional theory and classical molecular dynamics (MD), the structural, electronic and mechanical properties of the energetic material β-HMX have been studied. The crystal structure optimised by the local density approximation calculations compares reasonably with the experimental data. Electronic band structure and density of states indicate that β-HMX is an insulator with a band gap of 3.059 eV. The pressure effect on the crystal structure and physical properties has been investigated in the range of 0–40 GPa. The crystal structure and electronic properties change slightly as the pressure increases from 0 to 2.5 GPa; when the pressure is above 2.5 GPa, further increment of the pressure results in significant changes in crystal structure. There is a larger compression along the b-axis than along the a- and c-axes. Isothermal–isobaric MD simulations on β-HMX were performed in the temperature range of 5–400 K. Phase transition at 360 K, corresponding to a volume interrupt, was found. The computed thermal expansion coefficients show anisotropic behaviour with a slightly larger expansion along the b- and c-axes than along the a-axis. In the temperature range of 5–360 K, β-HMX possesses good plasticity and its stiffness decreases with increasing the temperature.

Potential space debris shield structure using impact-initiated energetic materials composed of polytetrafluoroethylene and aluminum

A whipple shield using Al/PTFE (polytetrafluoroethylene) energetic material to protect against space debris is presented. The hypervelocity impact characteristics were investigated experimentally using a two-stage light gas gun at velocities between 3 and 6 km/s. A good protection of the shield was obtained through comparative experiments which used the same bumper areal density. The results showed that the critical projectile diameter can be improved by 28% by contrast with the Christiansen ballistic limit equations. The Al/PTFE energetic material bumper can break up the projectile into smaller, less massive, and slower projectiles due to the combined effect of impact and explosion, thereby producing a sharp rise in the spacecraft protection ability.

The electromagnetic properties of plasma produced by hypervelocity impact

The change of electron density in moving plasma in this paper is empirically determined according to multiple ground-based experimental results and the assumption of the Maxwell distribution. Moreover, the equation of the magnetic field intensity, dominated by the current due to the collective electron movement during the expansion, is presented on the basis of the Biot-Savart law, and its relationship with time and space is subsequently depicted. In addition, hypervelocity impact experiments on a 2AL12 target have been carried out using a two-stage light gas gun to accelerate a 2AL12 projectile of 6.4 mm to 6.2 km/s. Spiral coils are designed to measure the intensity of the electromagnetic field induced by this impact. The experimental results show that the magnetic field strength is an alternate pulse maintaining nearly 1 ms and its maximum is close to 15 μT, which is strong enough to interfere with the communication circuit and chip in spacecrafts. Lastly, numerical simulation of the magnetic field intensity using this experimental parameter reveals that the intensity in our estimation from our theory tends to be well consistent with the experimental data in the first peak of the pulse signal.The change of electron density in moving plasma in this paper is empirically determined according to multiple ground-based experimental results and the assumption of the Maxwell distribution. Moreover, the equation of the magnetic field intensity, dominated by the current due to the collective electron movement during the expansion, is presented on the basis of the Biot-Savart law, and its relationship with time and space is subsequently depicted. In addition, hypervelocity impact experiments on a 2AL12 target have been carried out using a two-stage light gas gun to accelerate a 2AL12 projectile of 6.4 mm to 6.2 km/s. Spiral coils are designed to measure the intensity of the electromagnetic field induced by this impact. The experimental results show that the magnetic field strength is an alternate pulse maintaining nearly 1 ms and its maximum is close to 15 μT, which is strong enough to interfere with the communication circuit and chip in spacecrafts. Lastly, numerical simulation of the magnetic field int...

Flash characteristics of plasma induced by hypervelocity impact

Using a two-stage light gas gun, a series of hypervelocity impact experiments was conducted in which 6.4-mm-diameter spherical 2024-aluminum projectiles impact 23-mm-thick targets made of the same material at velocities of 5.0, 5.6, and 6.3 km/s. Both an optical pyrometer composed of six photomultiplier tubes and a spectrograph were used to measure the flash of the plasma during hypervelocity impact. Experimental results show that, at a projectile velocity of 6.3 km/s, the strong flash lasted about 10 μs and reached a temperature of 4300 K. Based on the known emission lines of AL I, spectral methods can provide the plasma electron temperature. An electron-temperature comparison between experiment and theoretical calculation indicates that single ionization and secondary ionization are the two main ionizing modes at velocities 5.0–6.3 km/s.

Extraordinary mechanical properties of monatomic C3N2 chain

One-dimensional monatomic chains are promising candidates for technical applications in the field of nanoelectronics due to their unique mechanical, electrical and optical properties. In particular, we investigate the mechanical properties including Youngs modulus, ultimate strength and ultimate strain, which are necessities for the stability of the materials by the Car–Parrinello molecular dynamics in this work. The comparative studies for the alternating carbon-nitrogen (C3N2) chain and carbon chains (carbyne) of different lengths show that the carbon-nitrogen (C–N) chain is obviously stronger and stiffer than carbynes. Thus the C–N chain, which has been found in decomposition products of the nitromethane explosive simulations, could be a superior nano-mechanical material than the carbyne chain. Furthermore, it is found that the bond order of weakest bond in monatomic chains is positively correlated with Youngs modulus and ultimate strength of materials.