Trigonal Research Articles

Origin of the distinct site occupations of H atom in hcp Ti and Zr/Hf

The location of the H atoms in Ti, Zr, and Hf is crucial to the formation of the hydrides in these metals as it influences the crystal lattice transformation and the hydrogen diffusion involved in the hydride formation process. Although Ti, Zr, and Hf are all of hexagonal close-packed structure with similar lattice parameters, the solute H atom occupies the octahedral interstice in Ti but the tetragonal interstice in Zr and Hf, of which the origin is still mysterious. In the present work, the origin of the distinct site occupation behavior of H atom in Ti and Zr/Hf is investigated through first principles calculations. The calculated solution energies confirm that H prefers the octahedral interstice in Ti but the tetrahedral interstice in Zr and Hf. We ascribe the distinct site occupations of H in Ti and Zr/Hf to the varying Coulomb repulsion between the H (as a screened proton in the metals) and the matrix atoms against the interstitial size. The competition between the H-induced electron accumulation effect and the matrix atom debonding effect might matter as well. We propose that, as a general rule, a H atom prefers the site with a trade-off between a large space and a high electron density in metals.

Silicate coprecipitation reduces green rust crystal size and limits dissolution-precipitation during air oxidation

Green rusts (GR) are mixed-valence iron (Fe) hydroxides which form in reducing redox environments like riparian and wetland soils and shallow groundwater. In these environments, silicon (Si) can influence Fe oxides’ chemical and physical properties but its role in GR formation and subsequent oxidative transformation have not been studied starting at initial nucleation. Green rust sulfate [GR(SO4)] and green rust carbonate [GR(CO3)] were both coprecipitated from salts by base titration in increasing % mol Si (0, 1, 10, and 50). The minerals were characterized before and after rapid (24 h) aqueous air-oxidation by x-ray diffraction (XRD), scanning electron microscopy (SEM), Fe extended x-ray absorption fine structure spectroscopy (EXAFS), and N2-BET surface area. Results showed that only GR(SO4) or GR(CO3) was formed at every tested Si concentration. Increasing % mol Si caused decreased plate size and increased surface area in GR(CO3) but not GR(SO4). GR plate basal thickness was not changed at any condition indicating a lack of Si interlayering. Air oxidation of GR(SO4) at all % mol Si contents transformed by dissolution and reprecipitation into lepidocrocite and goethite, favoring ferrihydrite with higher % Si content. Air oxidation of GR(CO3) transformed into magnetite and goethite but increasing Si caused GR to oxidize while retaining its hexagonal plate structure via solid-state oxidation. Our results indicate that Si has the potential to cause GR to form in smaller particles and upon air oxidation, Si can either stabilize the plate structure or alter transformation to ferrihydrite.Graphical

Research of Graphene Electronics and its Applications

Imagine a material as thin as a single atom, yet stronger than steel and more conductive than copper. This is graphene, a two-dimensional wonder material with a unique monolayer hexagonal honeycomb lattice structure. Its exceptional electrical properties, particularly its high carrier mobility, have sparked widespread interest in the scientific community for potential applications in electronics.However, because its conduction and valence bands intersect at the Dirac point, it behaves as a zero-bandgap semimetal, limiting its use in electronic devices. Therefore, opening a bandgap has become a focal research task in the scientific community. This paper explains the inherent conductivity of intrinsic graphene and summarizes how doping can theoretically further enhance its conductivity. Through further research on the development of graphene doping methods, this article primarily introduces how adsorption doping and lattice doping techniques can open the bandgap of graphene. It analyzes the stability of different doping types to achieve their application in nanoelectronic devices.

Mechanical properties of TPDH-graphene: atomistic aspect

Abstract TPDH-graphene is a new type of two-dimensional carbon material predicted by first-principles calculations to have tetragonal (T), pentagonal (P), decagonal (D) and hexagonal (H) carbon ring structures. First-principles calculations show that this special structure gives it excellent mechanical properties and promising applications in nanoelectronics. In this paper, a comprehensive test of its mechanical properties was carried out using the classical molecular dynamics (MD), mainly exploring the effects of factors such as tensile direction and temperature on its mechanical properties, and exploring the effects of introducing rectangular and circular defects on its mechanical properties. The results show that: TPDH-graphene exhibits significant anisotropy in zigzag and armchair directions, and the material exhibits some tensile toughness in armchair direction; the mechanical properties of the material are weakened at higher temperatures; the adding of defects leads to the reduction of the mechanical properties of the material in different directions to different degrees, and the The tensile toughness in the armchair direction is weakened by the addition of defects.

Fabrication and Potential Characterization of Silver‐Doped Zinc Oxide Glucose Biosensor

This work is devoted to studying and manufacturing a highly sensitive nonenzymatic glucose biosensing system of metal oxides via the sol–gel technique. The X‐ray diffraction patterns of all the prepared samples confirm that the samples present hexagonal crystal lattice structures of ZnO and Ag–ZnO nanoparticles. Ultraviolet (UV) analysis of all the samples is carried out to evaluate the absorption of silver in the UV region for electrical and chronoamperometric analysis. The transmittance of all the samples is observed, and the maximum transmittance is 11% for 4% AgZnO. Fourier transform infrared spectroscopy reveal the functional group stretching and vibration of the particles at different wavelength ranges. Scanning electron microsocpy analysis reveals the grain size and morphology of the samples, which decrease with increasing doping agent. Chronoamperometric analysis of all the samples reveals that the value increases with time for the 4% doped sample. The sensing response is also observed and is enhanced with increasing temperature for the 4% doped sample. The sensing response of the samples coated with carbon fiber electrodes is assessed from −0.2 to +0.5 V at a scan rate of 50 mV s−1.

Design of a Bionic Spider Robot with a Two-Degrees-of-Freedom Leg Structure and Body Frame

Spiders have unique biological characteristics and excellent maneuverability, making them an ideal model for bionic robot design. However, traditional bionic spider robot designs usually have multiple degrees of freedom and confront many challenges. These challenges include complex control requirements, higher energy consumption, larger size and weight, higher risk of failure, and higher cost. This study proposes a leg design with two degrees of freedom to reduce its control and manufacturing costs. It can better control leg movement and improve leg force through a multi-link mechanism and a dual-motor system. In addition, the triangular gait and hexagonal body structure align the weight of the body with the support point, thereby enhancing stability. This study offers a comprehensive and organized approach to bio-inspired robot design, providing a valuable reference for future bionic robot development.

Three-dimensional ray tracing in P-wave azimuthal anisotropic media

Summary A new 3-D ray tracing method is developed for P-wave azimuthal anisotropic (AAN) media. We assume anisotropic media with hexagonal symmetry and take advantage of the property that the AAN symmetry axis, the phase velocity vector, and the group velocity vector are located in the same plane. The 3-D ray tracing method that combines the pseudo-bending technique and Snell's law is improved for the AAN media. We compute isotropic (ISO) and AAN rays in synthetic models and an actual 3-D P-wave AAN model of the East Japan subduction zone. The accuracy of our ray tracing code is evaluated by comparing the ray-path and travel-time differences between the ISO and AAN rays. Our results show that the AAN rays in each model bend in the right direction and satisfy Fermat's principle, so the theory and approximations adopted in the calculations are reasonable. For long rays (>350 km), the ray-path difference between the ISO and AAN rays is > 20 km, and the travel-time difference is > 0.1 s, suggesting that it is necessary and important to take azimuthal anisotropy into account in the 3-D ray tracing.

Enhancing optical properties of Ba-Ni ferrite through nonmagnetic ion doping for sustainable green technologies and renewable energy applications

Barium ferrite powder was produced using a standard ceramic procedure, and its structure and optical properties were investigated. X-ray diffraction analysis (XRD) showed that the powder had a w-type hexagonal structure. The crystallite size was at approximately 35–36 nm, with bulk density and lattice constants increasing as zinc concentration rose. Conversely, X-ray density and porosity decreased with the increasing zinc concentration. This material has useful optical properties, as well as the standard ferrimagnetic properties of barium ferrite, which make it suitable for use in recording media. Ferrimagnetic behavior, which is useful for recording media, occurs because the powder's crystallites have their unit cell axes aligned. Up to the near-infrared part of the spectrum, the powder was found to have a very low absorption coefficient. Both of these properties—an arrangement that gives rise to ferrimagnetism and a corresponding low optical density—make barium ferrite very attractive for high-density recording and microwave applications. Fourier transform infrared spectra of the samples were recorded in the wavenumber range of 400–4000 cm−1 and supported the X-ray diffraction findings by confirming the idea of the formation of W-type hexagonal ferrite by the presence of two prominent peaks at 454 and 591 cm−1 in the FTIR spectra. Zinc addition was also found to enhance the optical properties of the material. The UV–VIS analysis confirms that the band gap energy of Ba-Ni ferrite was indeed reduced by zinc doping. Values decrease from 3.34 eV to 3.20 eV for direct transitions and from 2.96 eV to 2.79 eV for indirect transitions, using Tauc equation. That means that zinc doping enhances the optical properties of Ba ferrite without affecting the hexagonal structure of Ba-Ni ferrite. Moreover, key parameters of optical performance such as the dielectric constant, the extinction coefficient, the penetration depth, and the refractive index show a dramatic increase with a rise in zinc concentration. These attributes make zinc-doped Ba-Ni ferrite a promising optoelectronic material. The material also showed high absorbance in the wavelengths ranging from 334 to 338 nm, which makes it good for the solar cell applications. Overall, zinc-doped Ba-Ni ferrite is a good candidate for sustainable and renewable energy applications. Our study of the optical properties of barium ferrite up to the near-infrared part of the spectrum demonstrated that the powdered material has a very low absorption coefficient. Indeed, the combination of ferrimagnetism and low optical density makes barium ferrite particularly appealing for use in high-density recording and microwave technology applications.

The Effect of Doping Zinc Oxide Thin Films With (0.5 wt. %) Carbon Nanotubes by Vacuum Evaporation

The study included the production of nano-thin films made of zinc oxide doped with carbon nanotubes (ZnO:CNTs) at a doping ratio of 0.5 wt%. The materials are applied onto glass substrates using the vacuum evaporation process. The structural characteristics of the thin films of undiluted and doped ZnO were assessed using X-ray diffraction (XRD). Additionally, the surface properties of the films were examined using scanning electron microscopy (SEM) and atomic force microscopy (AFM). The optical characteristics of the thin films were analyzed and described using UV-Vis spectroscopy. The ZnO thin films exhibited crystalline formations. The thin films exhibited significant orientations along the (100), (002), and (101) crystallographic planes, indicating their hexagonal phase structures. The crystal size of ZnO thin films exhibited a range of 30.87 nm to 19.96 nm after the process of doping. The study findings demonstrate that the addition of carbon nanotubes leads to an increase in the absorption ratio. Zinc-doped carbon nanotube thin films has features that make them suitable for many applications, such as gas detectors and UV detectors.

New Two-Dimensional Materials Obtained by Functionalization of Boron Graphdiyne Layers with Nickel

The decoration of hexagonal boron graphdiyne (BGDY) layers with Ni atoms has been investigated by density functional calculations. For one, two, and three Ni atoms per hexagon, the BGDY structure is approximately maintained. Decoration with six Ni atoms per hexagon leads to the formation of a novel, very stable two-dimensional material in which the hexagonal structure of BGDY is substantially distorted. The Ni-doped materials have a semiconductor character, and the electronic band gap width can be tailored by varying the amount of adsorbed Ni. BGDY-2Ni, BGDY-3Ni, and BGDY-6Ni have electronic band gaps promising for infrared detectors. This work shows that computer simulation helps to discover new materials by the functionalization of layered carbon materials with metal atoms.

An investigation on the structural, morphological, optical, and antibacterial activity of Sr:CuS nanostructures

The aim of the present study is to synthesize Cu1−xSrxS (x = 0.00, 0.025, 0.05, 0.075, and 0.1) nanoparticles (NPs) using an easy chemical co-precipitation method in an efficient, inexpensive, and simple technique. The structural, morphological, and optical properties of the prepared samples were investigated using XRD, TEM, XRF, UV–Vis DRS, and PL characterization techniques. XRD spectra confirmed the Sr-doped copper sulfide nanoparticles have a hexagonal structure with crystallite sizes ranging from 15.15 to 16.04 nm, and, by XRF, the presence of the dopant was detected. TEM analysis confirmed that strontium ions had an effect on the shape of the CuS nanostructure, and the particle size increased from 16.27 to 17.32 nm after doping. A study using UV-Vis showed the presence of Sr doping increased the optical energy band gap (1.38 eV to 1.59 eV). At room temperature, one photoluminescence (PL) band was found at 826 nm. The antibacterial activity of CuS nanostructures against E. coli, P. aeruginosa, Klebsiella pneumonia, and S. aureus was evaluated by zone of inhibition. Sr doped CuS NPs exhibited the highest antibacterial activity against S. aureus (17 to 29 mm). Also, the results demonstrated that samples doped with 5, 7.5, and 10% Sr exhibited inhibitory effects against all the tested microbial strains higher than the antibiotic.

Compact THz Polarization Splitter with Large Bandwidth Based on Cascade Hexagonal Porous Two-Core PCF

ABSTRACT A novel cyclic olefin copolymer (COC)-based terahertz (THz) polarization beam splitter (PBS) employing photonic crystal fiber (PCF) with cascade hexagonal porous two-core structure is proposed. The porous two-core is achieved by replacing the original two large air holes with three layers of small air holes. The mode coupling characteristics between the even and odd modes in the x- and y-polarization directions for the proposed THz PBS are explored using the time-domain finite difference (FDTD) method. The influence of PBS structural parameters on its coupling length is investigated. Numerical analysis results indicate that the bandwidths of 227.8 GHz (ranging from 1.8970 to 2.1248 THz) and 147 GHz (ranging from 1.928 to 2.075 THz) are acquired for the x- and y-polarization fundamental modes, respectively. The highest extinction ratios (ERs) are 114.5 dB and 72.3 dB, and the minimum insertion losses (ILs) are 0.0142 dB and 0.0369 dB for the x- and y-polarization fundamental modes, respectively. Moreover, the length of the proposed PBS is merely 11.655 mm. The proposed PBS will find potential applications in polarization-diverse THz systems, including broadband line-of-sight communication, real-time security checks, and high-resolution imaging.

Optimizing Multi-Tier Scheduling and Secure Routing in Edge-Assisted Software-Defined Wireless Sensor Network Environment Using Moving Target Defense and AI Techniques

Software Defined Wireless Sensor Networks (SDWSN) enable flexibility in Wireless Sensor Network (WSN) environments by defining the controllable functions to WSN nodes by the Software Defined Network (SDN) controller. Due to the rapid evolution of SDWSNs, adverse effects also have occurred in terms of interference, energy consumption, and security issues. Several state-of-the-art works lend their utmost best to the SDWSN environment. However, the complete picture (i.e., relatability and security in SDWSN) poses severe challenges. The state-of-the-art issues is addressed in this research by proposing interference-aware Multi-Tier Scheduling for the SDWSN environment (MTS-SDWSN). First, we perform network construction in which the proposed network is constructed in a 2D hexagonal grid structure to resolve the connectivity issue. Upon constructing the network, the SDWSN nodes are clustered and managed to reduce the energy consumption using the Divide Well To Merge Better (DWTMB) algorithm in which the optimal Cluster Leader (CL) is selected based on adequate constraint. The data from the clustered nodes are sent to the Local Base Station (LBS) via CL in which they are scheduled in multi-tier format to diminish the complexity and interference issues. The first tier involved in scheduling among Cluster Members (CMs) and CL using adequate metrics, whereas the successive tiers (i.e., second and third) involved in scheduling among CLs to LBSs and LBSs to Sink Node (SN) are done using the Non-Cooperative Fuzzy Theory (NCFT) method. Last, the scheduled nodes are routed to appropriate destinations using Secure and Optimal Routing Protocol (SORP). The proposed SORP includes the Alibaba and Forty Thieves (AFT) and Multi Criteria Decision Making (MCDM) algorithms for selecting and ranking the optimal routes. Further, the security of the routes is enabled by adopting trust and Moving Target Defense (MTD) mechanisms. The MTD includes route switching among the SDWSN devices and active switch handling using Cycle Generative Adversarial Networks (CGAN) among the switches. The proposed work is implemented using a NS-3.26 simulation tool, and performance of the proposed model and existing works shows that the proposed work outperforms the existing works.

Study of mechanical and thermophysical properties of Ni3Ti

Abstract This research assesses the thermophysical and ultrasonic characteristics of the intermetallic compound Ni3Ti, which has a hexagonal crystalline structure. The selected material exhibits many noteworthy characteristics, including the shape memory effect, a high melting point, extremely elastic qualities, etc. The Lennard-Jones potential model has been used to calculate the higher-order elastic constants. The mechanical properties of the material, which provide details regarding its stability and intrinsic qualities, are computed using the second-order elastic constants. Additionally, we have computed the thermal conductivity at 300 K, specific heat, ultrasonic velocities, and Debye temperature. Ultimately, the ultrasonic attenuation is determined using all of the available parameters. The obtained results agree with the data available in the literature.

Structural and electrical characterization of nickel sulfide nanoparticles

Nickel sulfide nanoparticles were successfully synthesized through a meticulous process involving a well-mixed powder of Ni(CH3COO)2∙2H2O and Thiourea. The X-ray diffraction analysis provided insights into the structural nature of NiS, revealing its polycrystalline characteristics with a hexagonal system. This information is fundamental, as it forms the basis for understanding the material’s behavior and functionality in various applications. Determining the average values of mean crystallite size, microstrain, and dislocation Nickel sulfide nanoparticles were successfully synthesized through a careful process involving a well-mixed powder of Ni(II)2∙2H2O and Thiourea. The X-ray diffraction analysis provided insights into the structural nature of NiS, revealing its polycrystalline characteristics with a hexagonal system. This information is crucial as it forms the basis for understanding the material’s behavior and functionality in various applications. Determining the average values of mean crystallite size, microstrain, and dislocation density for the (100) plane (32.62 nm, 0.000296, and 0.000939 nm-2, respectively) contributes to a comprehensive understanding of the material’s structural features. The photoluminescence spectrum of NiS in the visible region revealed split peaks at 405.8 and 428.25 nm, shedding light on the radiative recombination process between electrons and holes. The confirmation of thermal stability through a thermogravimetry diagram is essential for applications in elevated temperature environments, ensuring the material’s reliability under varying conditions. Analyzing the stoichiometry of NiS using energy dispersive spectroscopy attached to transmission electron microscopy provides insights into the material’s composition. Cyclic voltammetry results indicating a diffusion coefficient greater than that of NiS added to carbon hold significance for electrochemical applications. The unique characteristic peaks observed in cyclic voltammetry for fuel cell applications suggest the potential use of NiS in energy conversion technologies, broadening its scope of application. The confirmation of NiS’s ability to elucidate the physical and electronic properties of electrochemical systems through electrochemical impedance spectroscopy underlines its importance as a versatile material in various research and practical domains.

Structures of the First Epitaxial Layer Created in Colloidal Heteroepitaxy.

Brownian dynamics simulations have been performed to investigate the structural dependence of the first epitaxial layer in colloidal heteroepitaxy. When the epitaxial particles were larger than the substrate particles and the interactions were dominated by the depletion force, a hexagonal structure formed on a closely packed hexagonal substrate. The orientation of this hexagonal structure varied with the size ratio of the epitaxial to substrate particles to make the interaction between the substrate and epitaxial particles strong. When the sizes of the substrate and epitaxial particles were similar, long-period structures formed instead of hexagonal structures to strengthen the interaction between the substrate and epitaxial layer at the expense of the interaction between particles in the first epitaxial layer.

Investigate the Physical Properties and Transmitted sunlight of PVC/PMMA/ ZnO Nanocomposite Films

Pure blend (PVC0.3g +PMMA 0.2g) and blend/ZnO nanocomposite films with different amounts were created using the solution casting technique. Different amounts of zinc oxide from (0.001, 0.002, 0.003, 0.004, and 0.005)g were investigated and added to blend polymer with a fixed amount (0.5) g of PVC/PMMA in 15ml tetrahydrofuran (THF). The XRD results demonstrated the amorphous structure of the admixture film and the hexagonal crystal structure of ZnONPs. The ZnONPs in the film were also atomically dispersed resulting in the incorporation of the ZnONPs peaks within the polymer matrix. FESEM image of the mixture and ZnO revealing small white spots scattered on the surface of the mixture with some agglomerates. FTIR spectroscopy data showed no chemical interaction between the polymer blend and ZnONPs. The increasing amounts of ZnONPs improved the absorbance, absorption coefficient, and extinction coefficient of the blend polymer. The blended polymer's permeability and energy gap decreased from 4.48eV to 3.91eV with the increase in the number of ZnONPs in the nanocomposites. The transmitted sunlight intensity was measured through the blended pure polymer films and the blended nanocomposites/ZnO nanocomposites. At the beginning of September 2021, the intensity of transmitted sunlight was measured in Baghdad for a period of 7 days. As can be observed, almost all films have the same ratio of the intensity of transmitted radiation to the intensity of sunlight for all hours and days.

Synthesis and Characterization of ZnO Nanoparticles by Pulsed Laser Ablation in Liquid Using Different Wavelengths for Antibacterial Application

In this paper, the synthesis of colloidal solution of ZnO nanoparticles by PLAL using an Nd: YAG laser with 1064 nm and 532 nm wavelengths is described. The optical, morphological, structural, wettability and antibacterial activities were studied. The XRD analysis showed the hexagonal wurtzite structure while the UV-vis indicated the blue shift of the absorption peak due to the surface plasmon of the nanoparticle, which showed significant changes in color behavior. The FE-SEM revealed a uniformed spherical shape with a partial size range of 20.50–21.48 nm for ZnO at 1064 and 57.08–59.87 nm for ZnO at 532nm. Also, the concentration measurement indicated that the concentration of ZnO prepared at 1064 nm is 26.7 μg ml-1 and 63 μg ml-1 at 532 nm due to the relevance of high energy to the Zn plate and little distortion in the water and high absorption of short wavelength. Finally, the optical density of the antibacterial activity has been investigated, and both concentrations have good antibacterial activity at 12 h. The ZnO prepared at 532 nm has higher antibacterial activity because it has a high concentration of nanoparticles for both S. aureus and E. coli. Finally, the cell viability for ZnO synthesis with both 1064 nm and 532 nm indicates that this material has high biocompatibility and could be used for medical applications.

Evolution of the surface phase transitions in IrTe2

The phase transitions in IrTe2 have been extensively studied but the symmetry at each phase is yet to be settled. Employing second harmonic generation (SHG) measurements over a temperature range of 4 –300 K, we probe the evolution of the symmetry of IrTe2. Our results indicate shifts in two distinct transition temperatures (Ts1 and Ts2 with Ts1 > Ts2) through thermal cycling, providing an explanation for the variations of reported values in literature. The SHG polarimetry measurements identify symmetries in different temperature ranges, confirming the trigonal symmetry above Ts1, the triclinic symmetry between Ts1 and Ts2, and the coexistence of multiple stripe phases below Ts2. The most striking feature is the reemergence of a trigonal phase as reflected by six-fold symmetry below ~ 10 K which is likely responsible for phenomena observed at low temperatures.

Influence of Zinc Ion Concentration on the Structural, Surface Morphology and Optical Properties of Zinc Selenide Thin Films

ZnSe thin films were deposited on nonconducting glass substrates using different Zn[Formula: see text] ion concentrations. The films were deposited at 80[Formula: see text]C for 2.0[Formula: see text]h via photo-assisted chemical bath technique and annealed for 2.0[Formula: see text]h at 250[Formula: see text]C. X-ray diffraction revealed a hexagonal structure with preferred orientation along the (002) plane and the average crystallite size decreased from 10.5[Formula: see text]nm to 6.8[Formula: see text]nm with increased Zn[Formula: see text] ions. Raman spectra were used to confirm ZnSe phonon modes whose intensity increased with Zn[Formula: see text] ion concentrations although with fluctuation. Optical analysis showed higher absorbance and low transmittance in the visible region than near infrared making the thin films good materials for selective absorber surfaces. The band gap increased from 2.52[Formula: see text]eV to 2.78[Formula: see text]eV as the Zn[Formula: see text] ion concentration varied from 0.05% to 0.25%. The presence of the desired elements was confirmed by the EDS. Photoluminescence studies revealed three emission peaks which were all ascribed to defect state levels in ZnSe and all the samples emitted in reddish color according to CIE color chromaticity analysis. The selective absorption, wide band gap and broad emission properties suggest that the material is promising for optoelectronic applications.