Lattice Parameters Research Articles

Nonlinear Dynamics of Silicon-Based Epitaxial Quantum Dot Lasers under Optical Injection

For silicon-based epitaxial quantum dot lasers (QDLs), the mismatches of the lattice constants and the thermal expansion coefficients lead to the generation of threaded dislocations (TDs), which act as the non-radiative recombination centers through the Shockley–Read–Hall (SRH) recombination. Based on a three-level model including the SRH recombination, the nonlinear properties of the silicon-based epitaxial QDLs under optical injection have been investigated theoretically. The simulated results show that, through adjusting the injection parameters including injection strength and frequency detuning, the silicon-based epitaxial QDLs can display rich nonlinear dynamical states such as period one (P1), period two (P2), multi-period (MP), chaos (C), and injection locking (IL). Relatively speaking, for a negative frequency detuning, the evolution of the dynamical state with the injection strength is more abundant, and an evolution path P1-P2-MP-C-MP-IL has been observed. Via mapping the dynamical state in the parameter space of injection strength and frequency detuning under different SRH recombination lifetime, the effects of SRH recombination lifetime on the nonlinear dynamical state of silicon-based epitaxial QDLs have been analyzed.

Effect of electronic excitations on hydrogen behavior in tungsten

The interaction between ions should be greatly modified under electronic excitation states, subsequently altering the interactions between materials. We perform a series of first-principles calculations to predict the solution and diffusion behaviors of interstitial hydrogen (H) in tungsten (W) under various electronic excitations. Qualitatively, the solution, diffusion, and trapping behaviors of H in W under various electronic excitation states are basically consistent with those in the ground state. However, it can be found that the solution energy and the migration energy barrier of H decreases as increasing the electronic temperature of system. The Pearson correlation coefficient study shows that there exists a perfect negative correlation between the lattice constant of W and H solution energy induced by lattice distortion. Besides, electronic excitations also make the binding energy of multiple H atoms decrease. That is, when the same number of H atoms are added to the vacancy, the binding energy decreases with increasing the electronic temperature of system. Based on these calculation results, we can infer that electronic excitations make dissolved H atoms more active in W system. This may, to some extent, allow dissolved H to migrate around and not aggregate so easily, thus reducing the production of H bubbles. Therefore, in quantitative terms, the electronic excited states have a certain effect on the H behavior in W.

Twisted MoSe2 Homobilayer Behaving as a Heterobilayer.

Heterostructures (HSs) formed by the transition-metal dichalcogenide materials have shown great promise in next-generation (opto)electronic applications. An artificially twisted HS allows us to manipulate the optical and electronic properties. In this work, we introduce the understanding of the energy transfer (ET) process governed by the dipolar interaction in a twisted molybdenum diselenide (MoSe2) homobilayer without any charge-blocking interlayer. We fabricated an unconventional homobilayer (i.e., HS) with a large twist angle (∼57°) by combining the chemical vapor deposition (CVD) and mechanical exfoliation (Exf.) techniques to fully exploit the lattice parameter mismatch and indirect/direct (CVD/Exf.) bandgap nature. These effectively weaken the interlayer charge transfer and allow the ET to control the carrier recombination channels. Our experimental and theoretical results explain a massive HS photoluminescence enhancement due to an efficient ET process. This work shows that the electronically decoupled MoSe2 homobilayer is coupled by the ET process, mimicking a "true" heterobilayer nature.

Synthesis and Structure of Barium Hexaferrite BaFe12–xInxO19 (x = 0–1)

This study presents the results of the synthesis and examination of indium-substituted barium hexaferrite samples with the formula BaFe12–xInxO19. The ferrites were obtained via a solid state synthesis method. The substitution level of indium, represented by x(In), was varied from 0 to 1 in 0.25 increments. The stoichiometric formulas of the compounds were calculated using the EDS data. The powder X-ray diffraction analysis indicated that all samples form a single crystalline phase with the M-type hexaferrite structure. Parameters of the crystal unit cell were calculated from powder diffraction data. An expansion of the crystal lattice parameters was observed as iron was substituted with indium, from x = 0 to x = 0.84. The Curie temperatures of the synthesized ferrites were determined using differential scanning calorimetry (DSC) method. It is established that the Curie temperature decreases from 452 to 292°C with In content growth from x = 0 to x = 0.84 in the BaFe12–xInxO19.

Study of structural and magnetic properties of laser-irradiated zinc ferrite material

Crystalline ZnFe2O4 (zinc ferrite) material was prepared using the sol–gel technique and converted in the forms of 3 pellets, out of which 2 pellets were irradiated at room temperature by pulsed Nd:YAG laser with 1.5 W, λ = 532 nm named ZF1 and continuous AlGaAs diode laser of 4 W, λ = 808 nm called ZF2, respectively, while the 3rd pellet was kept as control and named ZF. Synchrotron X-ray Diffraction (S-XRD) reveals the marginal variation in the structure having the lattice parameters of 8.4364 Å for ZF, 8.4176 Å for ZF1 and 8.4187 Å for ZF2. The porosity after laser irradiation has been increased to 10.87% for ZF1 and 10.84%, for ZF2 from 10.28% for ZF. The blocking temperature (TB) has been ∼15 K for all samples. There had been a slight variation in the magnetization of irradiated pellets at 5 and 300 K compared to ZF. The separation between ZFC and FC curves, the measure of interaction between Fe ions has increased for irradiated pellets when compared with the separation for ZF. Moreover, magnetization (M) versus applied magnetic field (H) at 5 K in the range of ±1 T shows the ferrimagnetic behaviour and this ordering has been seen up to TB as visible from M-T curves, whereas the material becomes superparamagnetic above TB as observed from M-T & M-H measurements.

Radio frequency‐assisted zirconium carbide matrix deposition for continuous fiber‐reinforced ultra high temperature ceramic matrix composites

AbstractZirconium carbide (ZrC) is considered to be a potential candidate for ultra high temperature applications due to its high melting point, good chemical inertness, and ablation resistance, but the monolithic form suffers from low fracture toughness and hence poor thermal shock resistance. Reinforcing it using continuous carbon fibers (Cf) to create an ultra high temperature ceramic matrix composite is an obvious solution, however densifying ZrC requires the use of very high temperatures combined with significant pressure, such as obtained by using hot pressing or spark plasma sintering, which risks damaging fibers. In the present work, radio frequency‐assisted chemical vapor infiltration (RF‐CVI) has been investigated with a view to forming Cf/ZrC composites. These initial experiments revealed the ability to deposit pure, nano‐grained, and near stoichiometric ZrC with deposition occurring preferentially from the center of the sample due to the nature of the inverse temperature profile developed. The deposited ZrC grains were in the range of 4–9 nm in size and had a lattice parameter of 0.4750 nm. The work also showed that the use of RF‐CVI enabled the minimization of early pore sealing, a common problem for conventional CVI.

Hydrogen penetration into the NiTi superelastic alloy investigated in-situ by synchrotron diffraction experiments

Microstructural changes induced by a hydrogen permeation into the NiTi superelastic alloy were investigated in-situ using the X-ray synchrotron diffraction. A new design of an electrochemical cell enabled to uncover time and position dependent processes under a flat alloy surface exposed to the cathodic hydrogen. The diffraction data supported by thermo-elastic FEM calculations helped to quantify an evolution of compressive stresses in the B2 austenitic phase hosting hydrogen atoms. The compressive stress state initiates a formation of martensitic phases starting from the exposed surface layer and advancing into the alloy volume with increasing time of hydrogen charging. We have performed the ab-initio DFT study in order to rationalize volumetric changes associated with variations in the B2 austenite and B19′ martensite lattice parameters. The numerical results also contributed to the identification of a new hydride phase with orthorhombic crystal structure and lattice parameters a = 0.8505 nm, b = 0.7366 nm and c = 0.4722 nm.

Characterization of Co-bearing pyrite from the SEDEX Tuolugou Co(Au) deposit, northern Qinghai-Tibet Plateau, China

The Tuolugou sedimentary-exhalative (SEDEX) Co-Au deposit is located in the eastern Kunlun metallogenic belt of the northern Qinghai-Tibet Plateau in China. Pyrite is the prevalent Co-hosting sulfide mineral that occurs in the Tuolugou deposit. In this study, we investigated mineral characteristics of Co-bearing pyrite and effect of Co on crystal structure of the pyrite to obtain a better understanding of Co mineralization. Three pyrite generations were identified, including Co-barren pyrite (Py-1, formed during the early mineralization stage I, with Co content of 1-3844 ppm), Co-rich pyrite (Py-2, formed during the sedimentary-exhalative stage II, Co content 15–36522 ppm), and Co-rich pyrite (Py-3, formed during metamorphic stage III, with Co contents of 448–10505 ppm in Py-3A, and 1371–14904 ppm in Py-3B). As Co enters the pyrite structure, it is discovered that the octahedrons in pyrite is twisted and tilted, the lattice parameters (a0) rise, and the sulfur atom positions alter. The Co-rich Py-2 shows a similar REE and trace element distribution as those in quartz albitite, which indicates that Co mineralization is related to SEDEX genesis. Subsequent metamorphism resulted in additional Co enrichment. This detailed study of Co-bearing pyrite provides insights on the details of isomorphism Co in pyrite similar to the situation of this deposit as medium–low Co grade.

Hydrogel Based UV Photodetector Based on Polarization of Free Water Molecules

AbstractConductive hydrogels retain the intrinsic softness and elasticity that are hallmark features of traditional hydrogels, and they also assimilate the electrical properties of the embedded conductive materials. Conventional epitaxial growth techniques for heterojunctions require precise lattice matching between adjacent materials, significantly limiting technological advancements in photodetector innovation. The integration of conductive hydrogels with semiconductors to fabricate photodetectors presents a feasible solution that bypasses the traditional lattice matching constraints inherent in the epitaxial growth of heterojunction semiconductor photodetectors. Herein, device integration is enhanced by developing a transparent conductive hydrogel, positioned between graphene and gallium nitride, which effectively mitigates the fluidity issues of the polar liquid complicating device encapsulation. A comprehensive analysis of the photodetection characteristics of the graphene/conductive hydrogel/gallium nitride heterostructure is conducted, thereby establishing its structural framework. Flexible transparent devices are further prepared based on PEDOT/Alg (Ca2+) and demonstrate their potential application in 360° omnidirectional photodetection. This work introduces a novel approach for the enhanced integration of hydrogel‐based spectrally selective and flexible transparent photodetectors.

Low-frequency electrodynamics in the mixed state of superconducting NbN and a-MoGe films using two-coil mutual inductance technique

We investigate the low-frequency electrodynamics in the vortex state of two type-II superconducting films, namely, a moderate-to-strongly pinned Niobium Nitride (NbN) and a very weakly pinned amorphous Molybdenum Germanium (a-MoGe) film. We employ a two-coil mutual inductance technique to extract the complex penetration depth, λ~ . The sample response is studied through the temperature variation of λ~ in the mixed state, where we employ a model developed by Coffey and Clem (the CC model) to extract different vortex lattice (VL) parameters, such as the restoring pinning force constant (Labusch parameter), VL drag coefficient and pinning potential barrier. We observe that a consistent description of the inductive and dissipative part of the response is only possible when we take the viscous drag on the vortices to be several orders of magnitude larger than the viscous drag estimated from the Bardeen–Stephen model.

Investigations on the crystallographic stacking disordering and properties of novel Ga-containing in-plane chemically ordered (Cr2/3R1/3)2GaC (R=Y, Tb - Lu) i-MAX phases

Eight novel transition metal carbides, nanolaminated (Cr2/3R1/3)2GaC (R=Y, Tb, Dy, Ho, Er, Tm, Yb and Lu) with R in-plane chemical ordered occupation, have been synthesized with mainly Cmcm orthorhombic structure and monotonously decreased lattice parameters due to lanthanide contraction. Stacking disorderings and high-density slidings within c plane have been observed. Two characteristic in-plane sliding, along [100] or [1¯30]o directions have been analyzed with former one leading into the structural evolution between Cmcm and C2/c symmetry. Such an atomic scale co-existence of Cmcm and C2/c structures is explained by more negative charge for Ga and anisotropic bonding with Ga compared with A=Al case. Thus, the Vickers hardness, fracture strength and increased wear depth are reduced in representative (Cr2/3Lu1/3)2GaC i-MAX bulk compared with the (Cr2/3Lu1/3)2AlC counterpart.

The entropy effect on the structure and microwave dielectric properties of high-entropy Lix(MgZnCoNi)(1-x)/4Al2O4-δ ceramics

In present study, high-entropy Lix(MgZnCoNi)(1-x)/4Al2O4-δ ceramics (x = 0.00–0.45) were synthesized using solid-state reaction route, which formed a single-phase spinel structure with a Fd-3m space group. The reduction in unit cell volume and lattice parameters were attributed to the compression of polyhedral structures. A moderate content of Li+ ions promoted the grain growth and improved the densification of ceramics. The internal connection among the conformational entropy (ΔSconfig), structure, and microwave dielectric properties in high-entropy Lix(MgZnCoNi)(1-x)/4Al2O4-δ ceramics was systematically studied. The dielectric constant (εr) was largely affected by the polarizability, and relatively high conformational entropy helped to increase the phonon vibrational energy and enhance the bond strength, resulting in low εr values. Additionally, the high concentration of oxygen vacancies, high packing fraction, low internal strain/fluctuation and suppressed damping behavior were closely related to relatively low conformational entropy. Notably, the introduction of oxygen vacancy leaded to the Al3+ ions preferentially occupy tetrahedral sites enhancing the covalency. These factors collectively reduced the intrinsic losses and improved the quality factor (Q×f). Moreover, relatively high conformational entropy conduced to the structural stability by improving the M-O (M = Li, Mg, Zn, Co, and Ni) bond strength and valence, which contributes to achieve near-zero temperature coefficient of resonant frequency (τf). As ΔSconfig changes, high-entropy Lix(MgZnCoNi)(1-x)/4Al2O4-δ ceramics presented great microwave dielectric properties: εr values of 5.46 ∼ 8.49, Q×f values of 3,540 GHz (f = 14.84 GHz) ∼ 56,950 GHz (f = 12.99 GHz), and τf values of −58 ppm/°C∼ −14 ppm/°C. Our study demonstrates that the high-entropy strategy effectively enhances microwave dielectric properties. This approach has potential applications across a broad spectrum of microwave dielectrics ceramics.

Synthesis-Dependent Structural and Magnetic Properties of Monodomain Cobalt Ferrite Nanoparticles

This research examines the structural and magnetic properties of monodomain cobalt ferrite nanoparticles with the formula (Co1−xFex)A[Fe2−xCox]BO4. The particles were synthesized using various methods, including coprecipitation (with and without ultrasonic assistance), coprecipitation followed by mechanochemical treatment, microemulsion, and microwave-assisted hydrothermal techniques. The resulting materials were extensively analyzed using X-ray diffraction (XRD) and magnetic measurements to investigate how different synthesis methods affect the structure and cation distribution in nanoscale CoFe2O4. For particles ranging from 15.8 to 19.0 nm in size, the coercivity showed a near-linear increase from 302 Oe to 1195 Oe as particle size increased. Saturation magnetization values fell between 62.6 emu g−1 and 74.3 emu g−1, primarily influenced by the inversion coefficient x (0.58–0.85). XRD analysis revealed that as the larger Co2+ cations migrate from B- to A-sites (decreasing x), the lattice constants and inter-cation hopping distances increase, while the average strength of super-exchange interactions decreases. This study establishes a connection between the magnetic properties of the synthesized samples and their structural features. Importantly, this research demonstrates that careful selection of the synthesis method can be used to control the magnetic properties of these nanoparticles.

Investigation of the Solid Solution Hardening Mechanism of Low-Alloyed Copper–Scandium Alloys

The addition of alloying elements is a crucial factor in improving the mechanical properties of pure copper, particularly in terms of enhancing its yield strength and hardness. This study examines the influence of scandium additions (up to 0.27 wt.%) on low-alloyed copper. Following the casting and solution-annealing processes, the alloys were quenched in water to maintain a supersaturated state. The mechanical properties were evaluated by tensile tests to measure the yield strength and the dynamic resonance method to determine the modulus of rigidity. Additionally, X-ray diffraction was utilized to analyze changes in lattice parameters, elucidating the structural modifications induced by scandium. This study dissects the parelastic and dielastic effects underlying the solid solution hardening mechanism, providing insights into how scandium alters copper’s mechanical properties. The findings align with the solid solution hardening theories proposed by Fleischer and Labusch, providing a comprehensive understanding of the observed phenomena.

Evaluation of anti-microbial activity of biotite and biotite composite based on crystallographic parameters: Estimation of crystallite size employing X-ray diffraction data

This study dealt with naturally occurring biotite from the river sediment to synthesize biotite based composite to evaluate antimicrobial activities against gram positive bacteria, negative bacteria and fungi. Biotite mineral, and synthesized carbon aerogel –biotite (CBt) composite and carbon aerogel-biotite –ZnO (CBtZ) composites were considered for the antimicrobial study. The samples were characterized by X-ray diffraction technique and different crystallographic parameters were computed applying X-ray diffraction data. Also, FESEM was performed to understand the surface morphology of the samples. Crystal size of the biotite, CBt and CBtZ were computed 103.215, 57.567, and 36.496 nm respectively. Tabulated microstrain are 0.175, 0.499 and 0.935 for the biotite, CBt and CBtZ respectively. Various models and equations were used to justify crystallite size, including the Williamson-Hall plot, linear straight line model, Scherrer equation, Monshi-Scherrer model, Size-strain plot (SSP) model, Halder-Wagner method and Sahadat-Scherrer model. For the both composite samples, following models confirmrd the presence of nanocrystal with a range of 50.789–97.777 nm (CBt) and 36.496–105.843 nm(CBtZ). However, for the biotite, all mentioned models were proved invalid except scherrer equation, SSP model and Monshi-Scherrer model. Linear straight line model was found invalid to calculate crystallite size of the three samples. Moreover, different crystal parameters like dislocation density, volume of the unit cell, lattice parameters were computed. Zone of inhabitation estimation method was employed to estimate antimicrobial activity against Listeria monocytogenes, Staphylococcus aureus, Salmonella abony, Escherichia coli and Candida albicans. Required minimum inhibitory concentration (MIC) together with minimum bactericidal concentration (MBC) also estimated in this study. Crystal size effect on the antimicrobial activities of the samples were evaluated in this study.

On-Surface Self-Assembly Kinetic Study of Cu-Hexaazatriphenylene 2D Conjugated Metal-Organic Frameworks on Coinage Metals and MoS2 Substrates.

Supramolecular coordination self-assembly on solid surfaces provides an effective route to form two-dimensional (2D) metal-organic frameworks (MOFs). In such processes, surface-adsorbate interaction plays a key role in determining the MOFs' structural and chemical properties. Here, we conduct a systematic study of Cu-HAT (HAT = 1,4,5,8,9,12-hexaazatriphenylene) 2D conjugated MOFs (c-MOFs) self-assembled on Cu(111), Au(111), Ag(111), and MoS2 substrates. Using scanning tunneling microscopy and density functional theory calculations, we found that the as-formed Cu3HAT2 c-MOFs on the four substrates exhibit distinctive structural features including lattice constant and molecular conformation. The structural variations can be attributed to the differentiated substrate effects on the 2D c-MOFs, including adsorption energy, lattice commensurability, and surface reactivity. Specifically, the framework grown on MoS2 is nearly identical to its free-standing counterpart. This suggests that the 2D van der Waals (vdW) materials are good candidate substrates for building intrinsic 2D MOFs, which hold promise for next-generation electronic devices.

Study on the giant dielectric response of Ca1-xSrxCu3Ti4O12/TiO2 composite ceramics with a hierarchical grain boundary structure

In this study, Ca1-xSrxCu3Ti4O12/TiO2 ceramics doped with different Sr/Ca ratios and an excess of 20% nano-scale TiO2 particles were prepared via the solid-state method (denoted as C1-xSxCTO/TiO2, where x = 0, 0.2, 0.4, 0.6, 0.8, 1.0). The phase composition, microstructure, elemental distribution, elemental valence states, and electrical properties of the composite ceramics were systematically analyzed. XRD data confirmed the successful synthesis of CSCTO crystals in a series of CSCTO ceramics, and it was observed that the lattice parameters of the main phase increased as the Sr/Ca ratio in CSCTO/TiO2 increased. Ca0.8Sr0.2Cu3Ti4O12/TiO2 ceramics demonstrated a good dielectric constants (1 × 105, 1 kHz) at room temperature. Microstructure analysis revealed that the excess TiO2 hinders the composite ceramics' crystal growth, forming pomegranate-like structures. The structure leads to a hierarchical interfacial polarization, which results in the giant dielectric response in CSCTO/TiO2 composite ceramics.

Impact of carbon dots on the structural, morphological, magnetic, and electrochemical performance of Zn ferrite for energy storage applications

Magnetic core-shell Zn ferrite and carbon dots (C-dots) composite have been synthesized in this work using a simple coprecipitation and hydrothermal process, respectively. X-ray diffraction (XRD) patterns demonstrate an inverse spinel structure of Zn ferrites; the lattice parameter has decreased from 8.19 Å to 8.10 Å with C-dots. Scanning electron microscopy (SEM) images reveal rods-like structures for C-dots, and in the composite case, it is uniformly dispersed using low contrast consecutive C-dot layers to produce a core-shell structure. Zn ferrites are non-uniform in size, whereas C-dots and their composites are in uniform shape according to SEM images. The energy dispersive X-ray (EDX) study indicates that the substitution has been successful. For Zn ferrites, and composite, the Fourier transform infrared (FTIR) spectra shows that the absorption band of the tetrahedral site at 990 cm−1, and 870 cm−1, respectively. Different bonds in the infrared spectrum match specific function groups and bonding in various chemicals. The vibrating sample magnetometry (VSM) results indicates that the composite displays ferrimagnetic behavior. The specific capacity for composite has been found to be 2351 and 1790 F/g using cyclic voltammetry (CV) and galvanostatic charge-discharge (GCD) measurements, respectively. Higher electrochemical performance of the prepared composites may be helpful for energy storage systems.

DNA-mediated assembly of Au bipyramids into anisotropic light emitting kagome superlattices.

Colloidal crystal engineering with DNA allows one to design diverse superlattices with tunable lattice symmetry, composition, and spacing. Most of these structures follow the complementary contact model, maximizing DNA hybridization on building blocks and producing relatively close-packed lattices. Here, low-symmetry kagome superlattices are assembled from DNA-modified gold bipyramids that can engage only in partial DNA surface matching. The bipyramid dimensions and DNA length can be engineered for two different superlattices with rhombohedral unit cells, including one composed of a periodic stacking of kagome lattices. Enabled by the partial facet alignment, the kagome lattices exhibit lattice distortion, bipyramid twisting, and planar chirality. When conjugated with Cy-5 dyes, the kagome lattices serve as cavities with high-density optical states and large Purcell factors along lateral directions, leading to strong dipole radiation along the z axis and facet-dependent light emission. Such complex optical properties make these materials attractive for lasers, displays, and quantum sensing constructs.

First-principles calculation of structural, electronic, optical, and mechanical properties of SrVO3.

CONTEXT AND RESULTS: In this paper, the crystal structure, electronic, optical, and mechanical properties of SrVO3 have been systematically studied by first-principles calculation. The results show that the calculated lattice parameters are in good agreement with the experimental values of X-ray diffraction. The density of states is described in detail in this paper. By analyzing the crystal structure and electronic properties of SrVO3, the magnetic properties of SrVO3 are obtained from the one unpaired electrons of V and the exchange interaction between two V ions. At the same time, a detailed analysis of the optical properties of SrVO3 was conducted, and it was found that it is transparent in the visible light range. Finally, the mechanical properties of SrVO3 are calculated, which can provide some references for future research. COMPUTATIONAL METHOD: In this paper, a first-principles method based on density functional theory (DFT) is reported for PBE-GGA analysis using the plane wave-pseudo potential method in a quantum concentrate packet, U value of 7 eV to V-d and a U value of 2 eV to O-p, Grimme correction by DFT-D method. The k points in the Brillouin region are set to 4 × 4 × 4. The energy convergence criterion for self-consistent field calculation is set at 5.0 × 10-6 eV/atom, and the cutoff energy is 1170eV. In this paper, the force acting on each atom is not more than 0.01 eV/Å, the maximum stress is not more than 0.02GPa, and the maximum atomic displacement is 5 × 10-4Å.