In the quest for advanced materials with diverse applications in optoelectronics and energy storage, we delve into the fascinating world of halide perovskites, focusing on SiAuF3 and SiCuF3. Employing density functional theory (DFT) as our guiding light, we conduct a comprehensive comparative study of these two compounds, unearthing their unique structural, electronic, elastic, and optical attributes. Structurally, SiAuF3 and SiCuF3 reveal their cubic nature, with SiCuF3 demonstrating superior stability and a higher bulk modulus. Electronic investigations shed light on their metallic behavior, with Fermi energy levels marking the boundary between valence and conduction bands. The band structures and density of states provide deeper insights into the contributions of electronic states in both compounds. Elastic properties unveil the mechanical stability of these materials, with SiCuF3 exhibiting increased anisotropy compared to SiAuF3. Our analysis of optical properties unravels distinct characteristics. SiCuF3 boasts a higher refractive index at lower energies, indicating enhanced transparency in specific ranges, while SiAuF3 exhibits heightened reflectivity in select energy intervals. Further, both compounds exhibit remarkable absorption coefficients, showcasing their ability to absorb light at defined energy thresholds. The energy loss function (ELF) analysis uncovers differential absorption behavior, with SiAuF3 absorbing maximum energy at 6.9 eV and SiCuF3 at 7.2 eV. Our study not only enriches the fundamental understanding of SiAuF3 and SiCuF3 but also illuminates their potential in optoelectronic applications. These findings open doors to innovative technologies harnessing the distinctive qualities of these halide perovskite materials. As researchers seek materials that push the boundaries of optoelectronics and energy storage, SiAuF3 and SiCuF3 stand out as promising candidates, ready to shape the future of these fields.
In advanced electronics, supercapacitors (SCs) have received a lot of attention. Nevertheless, it has been shown that different electrode designs that are based on metal sulfides are prone to oxidation, instability, and poor conductance, which severely limits their practical application. We present a very stable, free-standing copper-cobalt sulfide doped with polyaniline as an electrode coated on nickel foam (CuCoS/PANI). The lightweight nickel foam encourages current collection as well as serving as a flexible support. The CuCoS-PANI electrode had a substantially greater 1659 C g-1 capacity at 1.0 A g-1. The asymmetric supercapacitor (ASC) can provide an impressive 54 W h kg-1 energy density while maintaining 1150 W kg-1 power. Additionally, when employed as an electrocatalyst in the oxygen evolution reaction, CuCoS/PANI exhibited a 200 mV overpotential and 55 mV dec-1 Tafel slope, demonstrating its effectiveness in facilitating the reaction.
Recently, MAX phases have attained considerable technological interest owing to their two inherent properties metallic and ceramic properties. This study extensively examined Nb2ScAC2 MAX phases using DFT, to assess the structural, mechanical, electronic, and Thermal characteristics. Firstly, the stability of these two compounds was confirmed through the formation energy, elastic constants (Cij), and phonon band structure, which confirmed their thermodynamic, mechanical, and dynamical stability. The optimized lattice parameters of these compounds were examined and then utilized to calculate the physical properties of the Nb2ScAC2 compound. Our compounds are brittle due to their Pugh's ratio of less than 1.75. The covalent bonding of the structure revealed by the Poisson ratio is less than 0.25 for the two compounds. The Nb2ScAC2 material is anisotropic, and Nb2ScAlC2 is harder than Nb2ScSiC2.The metallic character of the materials was affirmed by the electronic band structure analysis. Calculated thermal properties such as Debye temperature and minimum and lattice thermal conductivity reveal that both compounds have the potential to enhance their deployment in thermal barrier coating materials. On the other hand, the high melting temperatures indicate that our compounds could potentially be utilized in demanding or severe conditions. Finally, the thermodynamic characteristics, comprising the isochoric heat capacity (Cv) and Debye temperature (Ï´D) were analyzed subjected to high temperatures and pressures. The optical constants such as real and imaginary parts of the dielectric function, refractive index and reflectivity, are investigated. The current study recognizes these two compounds as promising candidates for utilization in modern technologies and diverse industries.
Vertically aligned zinc oxide nanorod (ZnO-NR) growth was achieved through a wet chemical route over a comb-shaped working area of an interdigitated Ag-Pd alloy signal electrode. Field-emission scanning electron microscopy images confirmed the formation of homogeneous ZnO-NRs grown uniformly over the working area. X-ray diffraction revealed single-phase formation of ZnO-NRs, further confirmed by energy-dispersive X-ray spectroscopy analysis. Temperature-dependent impedance and modulus formalisms showed semiconductor-type behavior of ZnO-NRs. Two electro-active regions i.e., grain and grain boundary, were investigated which have activation energy â¼0.11 eV and â¼0.17 eV, respectively. The conduction mechanism was investigated in both regions using temperature-dependent AC conductivity analysis. In the low-frequency dispersion region, the dominant conduction is due to small polarons, which is attributed to the grain boundary response. At the same time, the correlated barrier hopping mechanism is a possible conduction mechanism in the high dispersion region attributed to the bulk/grain response. Moreover, substantial photoconductivity under UV light illumination was achieved which can be attributed to the high surface-to-volume ratio of zinc oxide nanorods as they provide high density of trap states which causes an increase in the carrier injection and movement leading to persistent photoconductivity. This photoconductivity was also facilitated by the frequency sweep applied to the sample which suggests the investigated ZnO nanorods based IDE devices can be useful for the application of efficient UV detectors. Experimental values of field lowering coefficient (ßexp) matched well with the theoretical value of ßS which suggests that the possible operating conduction mechanism in ZnO nanorods is Schottky type. I-V characteristics showed that the significantly high photoconductivity of ZnO-NRs as a result of UV light illumination is owing to the increase in number of free charge carriers as a result of generation of electron-hole pairs by absorption of UV light photons.
This study concentrated on the influence of rice husk biochar on the structural, thermal, flammable, and mechanical properties of recycled high-density polyethylene (HDPE). The percentage of rice husk biochar with recycled HDPE was varied between 10% and 40%, and the optimum percentages were found for the various properties. Mechanical characteristics were evaluated in terms of the tensile, flexural, and impact properties. Similarly, the flame retardancy of the composites was observed by means of horizontal and vertical burning tests (UL-94 tests), limited oxygen index, and cone calorimetry. The thermal properties were characterized using thermogravimetric analysis (TGA). For detailed characterization, Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM) tests were performed, to elaborate on the variation in properties. The composite with 30% rice husk biochar demonstrated the maximum increase in tensile and flexural strength, i.e., 24% and 19%, respectively, compared to the recycled HDPE, whereas the 40% composite showed a 22.5% decrease in impact strength. Thermogravimetric analysis revealed that the 40% rice husk biochar reinforced composite exhibited the best thermal stability, due to having the highest amount of biochar. In addition, the 40% composite also displayed the lowest burning rate in the horizontal burning test and the lowest V-1 rating in the vertical burning test. The 40% composite material also showed the highest limited oxygen index (LOI), whereas it had the lowest peak heat release rate (PHRR) value (52.40% reduced) and total heat release rate (THR) value (52.88% reduced) for cone calorimetry, when compared with the recycled HDPE. These tests proved that rice husk biochar is a significant additive for enhancing the mechanical, thermal, and fire-retardant properties of recycled HDPE.
Functionalized magnetite nanoparticles (Fe3O4) were prepared using the coprecipitation method followed by functionalization with a multipotent antioxidant (MPAO). The MPAO was synthesized and analyzed using FTIR and NMR techniques. In this study, the functionalized nanoparticles (IONP@AO) were produced and evaluated using the FTIR, XRD, Raman, HRTEM, FESEM, VSM, and EDX techniques. The average determined particle size of IONP@AO was 10 nanometers. In addition, it demonstrated superparamagnetic properties. The magnitude of saturation magnetization value attained was 45 emu g-1. Virtual screenings of the MPAO's potential bioactivities and safety profile were performed using PASS analysis and ADMET studies before the synthesis step. For the DPPH test, IONP@AO was found to have a four-fold greater ability to scavenge free radicals than unfunctional IONP. The antimicrobial properties of IONP@AO were also demonstrated against a variety of bacteria and fungi. The interaction of developed nanoantioxiants with biomolecules makes it a broad-spectrum candidate in biomedicine and nanomedicine.
Anti-Infective Agents/pharmacology , Antioxidants/pharmacology , Magnetite Nanoparticles/chemistry , Surface Properties
In the present study, cylindrical ABS P400 polymer parts (diameter 6.5 mm) to be used as die-sinking EDM (electric discharge machining) novel electrodes were fabricated using a fused deposition modeling (FDM) process. To meet the conductivity requirement in EDM, ABS parts were metallized using an innovative method that comprised putting aluminum-charcoal (Al-C) on them followed by their copper electroplating. Real-time EDM of the mild steel workpiece was performed using novel electrodes, and machining performance of the electrodes, measured in terms of dimensional accuracy, i.e., change in diameter (ΔD) and change in depth (ΔH) of the cavity, under varying levels of three EDM factors, i.e., current (I), pulse on time (Ton), and pulse off time (Toff), was investigated. Machining results were analyzed using analysis of variance (ANOVA), perturbation graphs, and 3D surface plots. The optimal setting of the EDM parameters for minimizing ΔD and ΔH was determined using the desirability function approach. The suitability of the novel electrodes for EDM was ascertained by comparing their machining results with those of solid copper (SC) electrodes and electrodes fabricated by FDM and metallized using the electro-deposition method (FDM-EM), already reported in the literature, under similar machining conditions. From the results, it was found that ΔD and ΔH were less when EDM was performed using novel electrodes.
In this study, the effects of pseudo-ternary oxides on mechanical properties and microstructure of 316L stainless steel tungsten inert gas (TIG) and activating tungsten inert gas (ATIG) welded joints were investigated. The novelty in this work is introducing a metaheuristic technique called the particle swarm optimization (PSO) method to develop a mathematical model of the ultimate tensile strength (UTS) in terms of proportions of oxides flux. A constrained optimization algorithm available in Matlab 2020 optimization toolbox is used to find the optimal percentages of the selected powders that provide the maximum UTS. The study indicates that the optimal composition of flux was: 32% Cr2O3, 43% ZrO2, 8% Si2O, and 17% CaF2. The UTS was 571 MPa for conventional TIG weld and rose to 600 MPa for the optimal ATIG flux. The obtained result of hardness for the optimal ATIG was 176 HV against 175 HV for conventional TIG weld. The energy absorbed in the weld zone during the impact test was 267 J/cm2 for the optimal ATIG weld and slightly higher than that of conventional TIG weld 256 J/cm2. Fracture surface examined by scanning electron microscope (SEM) shows ductile fracture for ATIG weld with small and multiple dimples in comparison for TIG weld. Moreover, the depth of optimized flux is greater than that of TIG weld by two times. The ratio D/W was improved by 3.13 times. Energy dispersive spectroscopy (EDS) analysis shows traces of the sulfur element in the TIG weld zone.
Flexible PVC/BT (Polyvinyl chloride/Barium Titanate) composite thick films with (0-30%) volume fractions of BaTiO3 were fabricated via the solution casting method. The effects of BaTiO3 filler on the phase, microstructure and dielectric properties of composite films were investigated. The XRD results revealed that BT particles are embedded in the PVC matrix with no chemical reaction taking place between the two phases. It was observed that the glass transition temperature of PVC had increased with the addition of BT. The frequency dispersion in the dielectric constant versus temperature curves indicated the relaxor nature of the composites. The dielectric constant (εr) measured at 40 °C, increased from 7.6 for pure PVC to 16.1 for 30% of BaTiO3 content in PVC polymer matrix. It is suggested that BaTiO3 ceramic powder enhanced the dielectric properties of PVC and may be used as a flexible dielectric material.
This paper reports a genuine environment-friendly hybrid nanocomposite made by growing zinc oxide (ZnO) nanorods on cellulose nanofiber (CNF) film. The nanocomposite preparation, characterizations, electromechanical property, and ultraviolet (UV) sensing performance are explained. CNF was extracted from the pulp by combining the 2,2,6,6-tetramethylpiperidine-1-oxyl radical (TEMPO) oxidation and the aqueous counter collision (ACC) methods. The CNF film was fabricated using doctor blade casting, and ZnO nanorods were grown on the CNF film by seeding and by a hydrothermal method. Morphologies, optical transparency, mechanical and electromechanical properties, and UV sensing properties were examined. The nanocomposite's optical transparency was more than 80%, and the piezoelectric charge constant d31 was 200 times larger than the CNF film. The UV sensing performance of the prepared ZnO-CNF nanocomposites was tested in terms of ZnO concentration, UV irradiance intensity, exposure side, and electrode materials. A large aspect ratio of ZnO nanorods and a work function gap between ZnO nanorods and the electrode material are essential for improving the UV sensing performance. However, these conditions should be compromised with transparency. The use of CNF for ZnO-cellulose hybrid nanocomposite is beneficial not only for electromechanical and UV sensing properties but also for high mechanical properties, renewability, biocompatibility, flexibility, non-toxicity, and transparency.
In this research, the special effects of graphene oxide nanoparticle charging (0, 2, 4, 6, wt.%) on the properties of medium-density fiberboard were examined. Physical and mechanical properties of the panels were determined conferring the method of European Norm standards. The consequences exhibited substantial enhancement in mechanical properties, explicitly in modulus of rupture, modulus of elasticity and internal bonding for 2-6% nanoparticle addition in a urea-formaldehyde resin. The mechanical properties, i.e., internal bond, modulus of elasticity and modulus of rupture were improved by 28.5%, 19.22% and 38.8%, respectively. Results also show a clear enhancement in thickness swelling and water absorption. The physical properties of thickness swelling, water absorption and thermal conductivity were improved up to 50%, 19.5% and 39.79%, respectively. The addition of graphene oxide nanoparticles strongly affected the curing time of the urea-formaldehyde resin and improved its thermal stability.
By increasing the environmental concerns and depletion of petroleum resources, bio-based resins have gained interest. Recently, lignin, vanillin (4-hydroxy-3-methoxybenzaldehyde), and divanillin (6,6'-dihydroxy-5,5'-dimethoxybiphenyl-3,3'-dicarbaldehyde)-based resins have attracted attention due to the low cost, environmental benefits, good thermal stability, excellent mechanical properties, and suitability for high-performance natural fiber composite applications. This review highlights the recent use of lignin, vanillin, and divanillin-based resins with natural fiber composites and their synthesized processes. Finally, discussions are made on the curing kinetics, mechanical properties, flame retardancy, and bio-based resins' adhesion property.
A chitosan-based nanocomposite film with tannic acid (TA) as a cross-linker and titanium dioxide nanoparticles (TiO2) as a reinforcing agent was developed with a solution casting technique. TA and TiO2 are biocompatible with chitosan, and this paper studied the synergistic effect of the cross-linker and the reinforcing agent. The addition of TA enhanced the ultraviolet blocking and mechanical properties of the chitosan-based nanocomposite film. The reinforcement of TiO2 in chitosan/TA further improved the nanocomposite film's mechanical properties compared to the neat chitosan or chitosan/TA film. The thermal stability of the chitosan-based nanocomposite film was slightly enhanced, whereas the swelling ratio decreased. Interestingly, its water vapor barrier property was also significantly increased. The developed chitosan-based nanocomposite film showed potent antioxidant activity, and it is promising for active food packaging.
In this research work effect of embedment of multiwall carbon nanotubes (MWCNTs) on the physical and mechanical properties of medium density fiberboard (MDF) have been investigated. The MWCNTs were embedded in urea formaldehyde resin (UF) at 0, 1.5%, 3% and 5% concentrations by weight for the manufacturing of nano-MDF. The addition of these nanoparticles enhanced thermal conductivity by 24.2% reduced curing time by 20% and controlled formaldehyde emission by 59.4%. The internal bonding (I.B), modulus elasticity (MOE), modulus of rupture (MOR), thickness swelling (Ts) and water absorption (WA) properties were improved significantly by 21.15%, 30.2%, 28.3%, 44.8% and 29% respectively as compared to controlled MDF.
This paper investigates the influence of iron oxide (Fe2O3) nanoparticles on the physical properties of medium density fiberboard (MDF). In this study, three different nano iron oxide loadings, i.e., 0.5, 1.5 and 2.5 wt %, and untreated poplar fibers were used. The iron oxide (Fe2O3) nanoparticles were initially dispersed into urea formaldehyde resin using a high-vacuum mechanical stirrer before being incorporated into natural fibers. The untreated poplar fibers were wound onto metal frames to produce dry mat layers. Twenty different composite samples were made. All composite samples were tested for physical properties, i.e., thickness swelling, water absorption, moisture content and density in accordance with standards EN-317, ASTM D570, EN-322 and EN-323 respectively. Based on the results, it was found that the incorporation of homogeneously dispersed iron oxide nanoparticles significantly improved thickness swelling (Ts). Moreover, water absorption (WA) improved by up to 49.18 and 34.54%, respectively, at the highest loading of 2.5 wt %. Microstructure was investigated and characterized with scanning electron microscopy (SEM), x-ray diffraction (XRD) and energy dispersive spectroscopy (EDS) and we examined whether iron oxide nanoparticles exhibit good interactions with urea formaldehyde and poplar wood fibers. Heat and mass transfer investigation in the form of differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) was carried out due to the impact of Fe2O3 nanoparticles. The curing temperature and thermal stability of the resin were enhanced due to the addition of Fe2O3 nanoparticles. A one-way ANOVA statistical analysis was established to effectively control the use of Fe2O3 nanoparticles. Therefore, the presence of iron oxide nanoparticles in an epoxy polymer contributes to a stiffer matrix that, effectively, enhances the capability of improving the physical properties of nano MDF.
