The propagation behavior of reaction wave for Ni/Al clad particle composites under shock loading.

Prior studies indicate that the reaction wave can propagate from the impact surface, but the possibility and the influencing factors of the reaction wave formation are still unclear. This work investigates the propagation behavior of the shock-induced reaction wave for Ni/Al clad particle composites with varying stoichiometry (from 0.5 to 0.75 of the Ni mole fraction) through molecular dynamics simulations. It is found that the solid-state reaction processes with or without wave propagation strongly depend on the conjunction of stoichiometry and shock intensity. Within the cases of wave propagation, the calculated propagation velocity (in the range of 135-170 m/s) increases linearly or exponentially with the Ni mole fraction. Furthermore, the thermodynamic criteria for the reaction wave formation, including Al melting at the collision surface and higher temperature gradient, are established by analysis of the shock-induced high-entropy layer. In addition, microstructural characterization reveals the intrinsic mechanisms of the propagation of the reaction wave and the formation of additional reaction wave, namely, the dissolution of Ni into Al and the coalescence of reaction zones. Apart from the propagation behavior, the initial stoichiometry influences the crystallization-dissolution of B2-NiAl during reaction processes, notably through an exponential growth relationship between maximum crystallinity and the Ni mole fraction. These findings may provide a physical basis for improving traditional reaction rate models to break through phenomenological understanding.

Gram-Scale Synthesis of Black Phosphorus through Shock-Induced Phase Transformation.

This article presents the utilization of a cylindrical double-tube shock loading device in conjunction with amorphous red phosphorus as the precursor to investigate the complete phase transformation of red phosphorus into black phosphorus under the influence of shockwaves. Multiple experiments were conducted by varying the shock pressure and temperature parameters. The characterization of the recovered samples involved analysis of the phase composition and microstructure. The obtained experimental results demonstrate that within the cylindrical double-tube shock loading setup, a pressure of 9 GPa and a temperature of 800 K are optimal for achieving the complete phase transition of amorphous red phosphorus into orthorhombic black phosphorus. By precisely controlling these experimental conditions, a high-quality orthorhombic black phosphorus powder with excellent crystallinity was successfully prepared. This method offers several advantages, including simplicity, cost-effectiveness, and high yield. Consequently, this presents a promising pathway for the industrial-scale production of black phosphorus. The implementation of this approach not only reduces the cost involved in black phosphorus synthesis but also contributes to the broad range of applications for this material.

Atomic insights into shock-induced alloying reaction of premixed Ni/Al nanolaminates.

In material processing and handling processes, premixed interlayer often replace the ideal Ni/Al interface, which would become a new origin of alloying reaction. This work investigates shock-induced reaction mechanism and kinetics of premixed Ni/Al nanolaminates with molecular dynamics simulations and theoretical analysis. The reaction is found to be driven by the crystallization evolution in premixed interlayer and the diffusion of premixed atoms. Among them, multi-stage reaction patterns are strongly manifested by the crystallization evolution characteristics. Specifically, "crystallization-dissolution-secondary growth" and "crystallization-dissolution" of B2 phase respectively correspond to the solid-state and solid-liquid reaction cases, where crystallizations are fitted well by Johnson-Mehl-Avrami kinetics model. Interestingly, the different growth mechanisms of B2 grain are revealed, namely nuclei coalescence and atomic diffusion. Moreover, the analysis of microscopic diffusion theory indicates a certain non-random diffusion nature for solid-state reaction initiation, but near-purely random diffusion for solid-liquid reaction initiation. The diffused Al atoms possess a limited diffusion coefficient and enhanced diffusion correlation, resulting in extremely slow mixing rate in Ni layer. In addition, the influence law of Ni concentration in premixed interlayer on reactivity parameters can be quantitatively described by a quadratic function.

Deformation, damage, and reaction characteristics during the collision between Ni and Al nanoparticles.

The exothermic reaction during the collision between nanoparticles is of importance for the engineering applications of energetic powder materials. This work investigates collision-induced nanoparticle deformation, damage and reaction characteristics in a reactive Ni/Al system via molecular dynamics simulations. The morphological changes and reaction process are explored thoroughly for a wide range of impact velocities v and initial particle radius R. For lower impact velocities (1 km s-1 ≤ v ≤ 1.5 km s-1), the fully melted Al gradually clad the plastic deformed Ni nanoparticles to form an Al-shell/Ni-core structure, and the morphology ultimately develop into a nearly spherical shape possessing minimal surface energy. During this period, the self-sustaining reaction driven by the diffusion of Ni atoms into molten Al leads to slow melting of Ni nanoparticles, and the reaction and melting rates increase with the decrease of the particle radius. There exists one critical radius (R = 10 nm) beyond which the reaction is severely blocked due to the occurrence of fracture behavior at v = 1.5 km s-1. For intermediate velocities (2 km s-1 ≤ v < 3 km s-1), collision-induced debris clouds are observed, which satisfies the power-law distribution in the size of debris and results in an obvious reduction of the final reaction degree. Interestingly, we found that the reactive component in generated debris is lower for the larger-radius nanoparticle, which is also responsible for the lower final reaction degree and thermal kinetic energy. For higher velocities (v ≥ 3 km s-1), the occurrence of spallation damage reduces the contact area due to the formed micro-voids within Al and Ni nanoparticles and consequently the final reaction degree further.

Atomic insights into thickness-dependent deformation mechanism and mechanical properties of Ag/PMMA ultra-thin nanofilms.

In this work, the nanoindentations on bilayer composite nanofilms composed of metal Ag and polymer PMMA were simulated using molecular dynamics. The effects of the thickness of Ag and PMMA on the elastic moduli of the composite films were analyzed from Hertz contact theory, dislocation evolution and atomic migration. The results show that the maximum penetration depth that the Hertz model could well describe is about 6 Å, and this limiting value is almost independent on the film thickness. The deformation mode of the Ag films gradually changes from bending mode to indentation mode with an increase in Ag thickness, which improves the elastic modulus of the composite films. The rule of mixtures could give a theoretical prediction about the elastic modulus of the composite film close to the nanoindentation, and Hertz theory could also be used as long as the thickness of Ag films exceeded a certain value. The introduction of a PMMA layer impedes the development of dislocation in the Ag layer and improves the elastic limit of the composite films. This work provides an important basis for experimentally measuring the overall elastic modulus of metal/polymer composite film based on nanoindentation or extracting the elastic modulus of metal film from the overall indentation response of the composite film.

Atomistic study on reaction kinetics and reactivity of Ni/Al clad particles composites under shock loading.

In prior research on shock-induced reaction, the interfacial crystallization of intermetallics, which plays an important role in solid-state reaction kinetics, has not been explored in detail. This work comprehensively investigates the reaction kinetics and reactivity of Ni/Al clad particle composites under shock loading with molecular dynamics simulations. It is found that the reaction acceleration in a small particle system or the reaction propagation in a large particle system breaks down the heterogeneous nucleation and continuous growth of B2 phase at the Ni/Al interface. This makes the generation and dissolution of B2-NiAl show a staged pattern consistent with chemical evolution. Importantly, the crystallization processes are appropriately described by the well-established Johnson-Mehl-Avrami kinetics model. With the increase in Al particle size, the maximum crystallinity and growth rate of B2 phase decrease and the value of the fitted Avrami exponent decreases from 0.55 to 0.39, showing a good agreement with the solid-state reaction experiment. In addition, the calculations of reactivity reveal that the reaction initiation and propagation will be retarded, but the adiabatic reaction temperature can be elevated when Al particle size increases. An exponential decay relationship is found between the propagation velocity of the chemical front and the particle size. As expected, the shock simulations at non-ambient conditions indicate that elevating the initial temperature significantly enhances the reactivity of large particle systems and results in a power-law decrease in the ignition delay time and a linear-law increase in the propagation velocity.

Research on the Penetration Characteristics of PELE Projectile with Reactive Inner Core.

With the improvement of protection technology, the damage power of conventional penetrators has become increasingly inferior. Reactive material is a new type of energetic material, which has strong energy release capabilities under high-velocity-impact conditions. In this paper, the reactive materials were put into the penetrator, and its penetration characteristics were studied. First, the penetrator with enhanced lateral effect (PELE) projectile structure with better penetration capability was obtained by numerical simulation. Then, based on the established polytetrafluoroethylene (PTFE)/Al reactive material reaction model, the numerical simulation and experimental research of the PELE projectile with a reactive inner core penetrating the target were carried out. The results show that the simulation results are in good agreement with the experimental results, which verifies the confidence of the numerical simulation. The PELE projectile had a significant increase in power with the use of a truncated conical head and reactive materials. The residual velocity of the truncated cone PELE projectile increases by 8.41-21% over conventional PELE projectiles. Its damage range is 43% higher than that of conventional penetrators. The simulation method and the conclusions obtained in this paper can provide support and reference for further research on reactive materials and on effectively improving the damage power of the penetrator.

Initializing film homogeneity to retard phase segregation for stable perovskite solar cells.

The mixtures of cations and anions used in hybrid halide perovskites for high-performance solar cells often undergo element and phase segregation, which limits device lifetime. We adapted Schelling's model of segregation to study individual cation migration and found that the initial film inhomogeneity accelerates materials degradation. We fabricated perovskite films (FA1-xCsxPbI3; where FA is formamidinium) through the addition of selenophene, which led to homogeneous cation distribution that retarded cation aggregation during materials processing and device operation. The resultant devices achieved enhanced efficiency and retained >91% of their initial efficiency after 3190 hours at the maximum power point under 1 sun illumination. We also observe prolonged operational lifetime in devices with initially homogeneous FACsPb(Br0.13I0.87)3 absorbers.

Formation of Novel Bimetal Oxide In2V2O7 through a Shock Compression Method.

Bimetal oxides with a chemical formula of A2B2O7 have received much attention from plenty of research groups owing to their outstanding properties, such as electronic, optical, and magnetic properties. Among the abundant element combinations of cations A and B, some theoretically predicted compounds have not successfully been synthesized in experiments, such as In2Zr2O7, In2V2O7, etc. In this study, a novel tetragonal pyrochlore-like In2V2O7 nanopowder has been reported for the first time. In2O3 and VO2 powders mixed through ball milling were reacted to form In2V2O7 by shockwave loading. The recovered sample is investigated to be nanocrystalline In2V2O7 powder through various techniques, such as X-ray diffraction, scanning electron microscopy, X-ray energy spectrum analysis, and transmission electron microscopy. The formed In2V2O7 is indexed as a tetragonal cell with a = b = 0.7417 nm and c = 2.1035 nm. Moreover, the formation mechanism of In2V2O7 through a shock synthesis process is carefully analyzed based on basic laws of shockwave. The experimental results also confirm that a high shock temperature and high shock pressure are the two key factors to synthesize the In2V2O7 nanopowder. Our investigation demonstrates the high potential application of a shock-induced reaction on the synthesis of novel materials, including the preparation of new bimetal oxides.

Controlling Shock-Induced Energy Release Characteristics of PTFE/Al by Adding Oxides.

Polytetrafluoroethylene (PTFE)/aluminum (Al)-based energetic material is a kind of energetic material with great application potential. In this research, the control of the shock-induced energy release characteristics of PTFE/Al-based energetic material by adding oxides (bismuth trioxide, copper oxide, molybdenum trioxide, and iron trioxide) was studied by experimentation and theoretical analysis. Ballistic impact experiments with impact velocity of 735~1290 m/s showed that the oxides controlled the energy release characteristics by the coupling of impact velocities and oxide characteristics. In these experiments, the overpressure characteristics, including the quasi-static overpressure peak, duration, and impulse, were used to characterize the energy release characteristics. It turned out that when the nominal impact velocity was 735 m/s, the quasi-static overpressure peak of PTFE/Al/MoO3 (0.1190 MPa) was 1.99 times higher than that of PTFE/Al (0.0598 MPa). Based on these experimental results, an analytical model was developed indicating that the apparent activation energy and impact shock pressure dominated the energy release characteristic of PTFE/Al/oxide. This controlling mechanism indicated that oxides enhanced the reaction after shock wave unloading, and the chemical and physical properties of the corresponding thermites also affected the energy release characteristics. These conclusions can guide the design of PTFE-based energetic materials, especially the application of oxides in PTFE-based reactive materials.

Preparation and Performance of Mo/Cu/Fe Multi-Layer Composite Coating with Staggered Spatial Structure by Electro-Explosive Spraying Technology.

In the present study, electro-explosive spraying technology was used to prepare a multi-layer composite coating with a staggered spatial structure on a 45 steel substrate, and the mechanical properties and wear behavior of the coating were studied. The composite coating was prepared by spraying Mo as the bonding layer, then spraying high-carbon steel and aluminum bronze alternately as a functional coating. The cross-sectional morphology, surface morphology and the properties of the coating were analyzed with a scanning electron microscope (SEM), energy dispersive spectrometer (EDS), electron backscattered diffraction (EBSD) and a 3D profilometer. The bonding strength, friction and wear resistance of the coating were studied by the bonding strength experiment and by the friction and wear experiment. The results showed that it is feasible to prepare a composite coating with a sponge-like spatial structure with electro-explosive technology. There was metallurgical bonding as well as mechanical bonding between the adjacent coating layers. The composite coating had the advantages of uniform thickness, high compactness, high bonding strength and good wear resistance.

Dynamic penetration behaviors of single/multi-layer graphene using nanoprojectile under hypervelocity impact.

Single/multilayer graphene holds great promise in withstanding impact/penetration as ideal protective material. In this work, dynamic penetration behaviors of graphene has been explored using molecular dynamics simulations. The crashworthiness performance of graphene is contingent upon the number of layers and impact velocity. The variables including residual velocity and kinetic energy loss under different layers or different impact velocities have been monitored during the hypervelocity impact. Results show that there exists deviation from the continuum Recht-Ipson and Rosenberg-Dekel models, but these models tend to hold to reasonably predict the ballistic limit velocity of graphene with increasing layers. Besides, fractal theory has been introduced here and proven valid to quantitatively describe the fracture morphology. Furthermore, Forrestal-Warren rigid body model II still can well estimate the depth of penetration of multilayer graphene under a certain range of velocity impact. Finally, one modified model has been proposed to correlate the specific penetration energy with the number of layer and impact velocity.

The Influence of Microstructure on the Flexural Properties of 3D Printed Zirconia Part via Digital Light Processing Technology.

In recent years, additive manufacturing of ceramics is becoming of increasing interest due to the possibility of the fabrication of complex shaped parts. However, the fabrication of a fully dense bulk ceramic part without cracks and defects is still challenging. In the presented work, the digital light processing method was introduced for fabricating zirconia parts. The flexural properties of the printed zirconia were systematically investigated via a three-point bending test with the digital image correlation method, scanning electron microscopy observation and fractography analysis. Due to the anisotropy of the sample, the bending deformation behaviors of the zirconia samples in the parallel and vertical printing directions were significantly different. The flexural strength and the related elastic modulus of the samples under vertical loading were higher than that of the parallel loading, as the in-plane strength is higher than that of the interlayer strength. The maximum horizontal strain always appeared at the bottom center before the failure for the parallel loading case; while the maximum horizontal strain for the vertical loading moved upward from the bottom center to the top center. There was a clear dividing line between the minimum perpendicular strain and the maximum perpendicular strain of the samples under parallel loading; however, under vertical loading, the perpendicular strain declined from the bottom to the top along the crack path. The surrounding dense part of the sintered sample (a few hundred microns) was mainly composed of large and straight cracks between printing layers, whereas the interior contained numerous small winding cracks. The intense cracks inside the sample led to a low flexural property compared to other well-prepared zirconia samples, which the inadequate additive formulations would be the main reason for the generation of cracks. A better understanding of the additive formulation (particularly the dispersant) and the debinding-sintering process are necessary for future improvement.

Synthesis of N-Doped Few-Layer Graphene through Shock-Induced Carbon Fixation from CO2.

In this study, graphene and N-doped graphene nanosheets were synthesized through the shock-induced reduction of CO2 using a cylindrical shock-loading apparatus. The mixture of solid CO2 and Mg powder was filled in the pre-cooled sample tube and then impacted by a shock-driven cylindrical flyer tube. The impact generated a shockwave that propagated into the mixed precursor, inducing a chemical reaction between CO2 and Mg at a high shock pressure and high shock temperature. The recovered black powders were characterized via various techniques, confirming the presences of few-layer graphene. The mechanism is carefully shown to be that CO2 was reduced by Mg to form few-layer graphene under shock-induced high pressure and high temperature. By adding carbamide as an N source, this synthetic route was also applied to synthesize N-doped graphene nanosheets. Moreover, the yield and mass of the graphene materials in this study are up to 40% and 0.5 g, respectively. This study showed an efficient and easy-to-scale-up route to prepare few-layer graphene and N-doped few-layer graphene through shock synthesis.

Synergetic Effect of Potassium Oxysalts on Combustion and Ignition of Al/CuO Composites.

In this study, we studied the synergetic effect of potassium oxysalts on combustion and ignition of nano aluminum (Al) and nano copper oxide (CuO) composites. Potassium periodate (KIO4) and potassium perchlorate (KClO4) are good oxidizers with high oxygen content and strong oxidizability. Different contents of KIO4 and KClO4 were added to nano Al/CuO and the composites were assembled by sonication. When the peak pressure of nano Al/CuO was increased ~5-13 times, the pressurization rate was improved by ~1-3 orders of magnitude, the ignition delay time was shortened by ~0.08 ms-0.52 ms and the reaction completeness was adjustable when 30-70% KIO4 and KClO4 were added into the composites. The reaction of Al/KIO4 and Al/KClO4 at a lower temperature was helpful to ignite the ternary composite. Meanwhile, CuO significantly reduced the peak temperature of oxygen released from the decomposition of KIO4 and KClO4. The synergetic effect of binary oxidizers made the combustion performance of the ternary composites better than that of the binary composites. The present work indicates that KIO4 and KClO4 are promising additives for nano Al/CuO to tune and promote the combustion performance. The ternary composites have potential application in energy devices and combustion apparatus.

Research on the Ignition Height and Reaction Flame Temperature of PTFE/Al/Si/CuO with Different Mass Ratios of PTFE/Si.

Recent studies have shown that the energy release capacity of Polytetrafluoroethylene (PTFE)/Al with Si, and CuO, respectively, is higher than that of PTFE/Al. PTFE/Al/Si/CuO reactive materials with four proportions of PTFE/Si were designed by the molding-sintering process to study the influence of different PTFE/Si mass ratios on energy release. A drop hammer was selected for igniting the specimens, and the high-speed camera and spectrometer systems were used to record the energy release process and the flame spectrum, respectively. The ignition height of the reactive material was obtained by fitting the relationship between the flame duration and the drop height. It was found that the ignition height of PTFE/Al/Si/CuO containing 20% PTFE/Si is 48.27 cm, which is the lowest compared to the ignition height of other Si/PTFE ratios of PTFE/Al/Si/CuO; the flame temperature was calculated from the flame spectrum. It was found that flame temperature changes little for the same reactive material at different drop heights. Compared with the flame temperature of PTFE/Al/Si/CuO with four mass ratios, it was found that the flame temperature of PTFE/Al/Si/CuO with 20% PTFE/Si is the highest, which is 2589 K. The results show that PTFE/Al/Si/CuO containing 20% PTFE/Si is easier to be ignited and has a stronger temperature destruction effect.

Graphene Formation through Pulsed Wire Discharge of Graphite Strips in Water: Exfoliation Mechanism.

This study aims to clarify the mechanism of exfoliation of graphene through electrical pulsed wire discharge (PWD) of a graphite strip, made by the compression of inexpensive expanded graphite in water. The explosion of the graphite strip was visualized using a high-speed video camera. During the energized heating of the sample, explosions, accompanied by shock waves due to expansion of gas inside the sample, occurred at various locations of the sample, and the sample started to expand rapidly. The exfoliated graphene was observed as a region with low light transmittance. The PWD phenomenon of graphite strips, a type of porous material, is reasonably explained by the change in electrical resistivity of the sample during discharge and the light emission due to energy transition of the excited gas.

The effect of heating rate on the sintering of aluminum nanospheres.

Molecular dynamics simulations have been performed to study the influence of five different heating rates on the sintering of aluminum nanoparticles with a diameter of 4-10 nm, mainly by exploring the atomic migration, radial distribution function (RDF), atomic average displacement, mean square displacement (MSD), radius ratio (i.e., the ratio of the neck radius to the particle radius), shrinkage rate, radius of gyration, sintering temperature and melting point. It is found that the displacement of surface atoms is always larger than the displacement of the internal atoms at the same heating rate during the sintering process. Radius ratio and shrinkage go through three stages as the temperature increases: (1) an abrupt increase after reaching the sintering temperature; (2) an almost plateau region within a wide temperature range; (3) finally a drastic increase again after reaching the melting point. Although the radius of gyration also goes through three stages, nonetheless the trend is opposite to radius ratio and shrinkage. For aluminum nanoparticles with the same diameter, at a lower heating rate, the atomic displacement, mean square displacement, radius ratio, shrinkage, and radius of gyration change more remarkably with increasing temperature. The lower heating rate and smaller nanoparticle diameter correspond to a lower sintering temperature and melting point.

Enhanced synthesis method of graphene oxide.

The synthesis of high quality graphene oxide (GO) in large quantities is a matter of great importance for both research institutes and industries. In the present study, we report an improvement in the so-called "improved method" reported by Tour et al., which had already improved the very famous "Hummers method" to a certain extent. Through an important pre-treatment step, GO with larger sheets, better structural integrity, and a higher yield of monolayers was obtained. Furthermore, both the oxidation time and temperature were reduced without reducing the degree of high oxidation. Even though a low temperature is known to be a prerequisite for obtaining less defective GO in its reduced form (rGO), we found through this research that the pre-treatment step minimizes the negative effect of the moderate temperature (35 °C) needed to enhance the reaction rate, without altering the basal graphitic plane, which was also preserved at a low temperature (<10 °C). Both the mechanical and electrical properties confirm the enhancement of the GO quality obtained through improving the improved method, and make the rGO films produced attractive for practical applications.

CO2 Conversion into N-Doped Porous Carbon-Encapsulated NiO/Ni Composite Nanomaterials as Outstanding Anode Material of Li Battery.

N-doped porous carbon encapsulated NiO/Ni composite nanomaterials (N-doped NiO/Ni@C) was successfully obtained by a one-step solution combustion method. This study demonstrates a one-step combustion method to synthesize n-doped porous carbon encapsulated NiO/Ni composite nanomaterials, using carbon dioxide as the carbon source, nickel nitrate as the nickel source, and hydrazine hydrate as the reaction solution. Spherical NiO nanoparticles with a particle size of 20 nm were uniformly distributed in the carbon matrix. The load of NiO/Ni can be controlled by the amount of nickel nitrate. The range of carbon content of recovered samples is 69-87 at%. The content of incorporated nitrogen for recovered samples is 1.94 at%. As the anode of lithium ion battery, the composite material exhibits high capacity, excellent multiplier performance and stable circulation performance. N-doped NiO/Ni@C-2 was applied to lithium ion batteries, and its reversible capacity maximum is 980 mAh g-1 after 100 cycles at the current density of 0.1 A g-1. Its excellent electrochemical properties imply its high potential application for high-performance lithium-ion battery anode materials.