Lattice Parameters Research Articles

Enhancing mechanical properties in Ti-Containing FeMn40Co10Cr10C0.5 High-Entropy alloy through Chi (χ) phase dissolution and precipitation hardening

This research investigates the effects of adding 2 at.% Ti on the microstructure, phase transformation, and mechanical properties of FeMn40Co10Cr10C0.5 high-entropy alloy (HEA) in both as-cast and homogenized conditions. The incorporation of Ti increased the lattice parameter of the FCC matrix and caused greater lattice distortion (∼5.9 %) due to the larger atomic radius of Ti. The negative mixing enthalpy of Ti resulted in segregation at interdendritic regions, forming a Ti-rich Chi (χ) phase during solidification. The as-cast structure displayed a dendritic microstructure consisting of 77.9 % FCC, 20.6 % χ, and 1.5 % TiC phases. After homogenization at 1200 °C for 2 h, the χ phase was dissolved, increasing the volume fraction of TiC to 24 %. The homogenized sample exhibited a substantial improvement in tensile properties, i.e., with the ultimate tensile strength (UTS) rising from 631 MPa in the as-cast condition to 689 MPa, and yield strength (YS) increasing from 346 MPa to 419 MPa, while maintaining an elongation of ∼ 54 %. These enhancements are attributed to solid solution strengthening, increased carbide precipitation, and the dissolution of the χ phase into the FCC matrix.

The broad-spectrum biocide triclosan trigonal crystal: Experimental and DFT-calculated structural, electronic and optical properties

Triclosan, a member of the broad-spectrum biocide class, has seen widespread usage in various household and healthcare-related products worldwide over the past 35 years. However, its extensive use has raised concerns regarding health and environmental impacts. Notably, there is a notable gap in our understanding of the solid-state properties of triclosan, encompassing both experimental aspects, such as optical absorption, and theoretical insights. Expanding upon the established trigonal crystal structure of triclosan, this study employs experimental techniques including X-ray and photoacoustic-based optical absorption, alongside density functional theory (DFT) calculations, to elucidate its structural, electronic, and optical characteristics. Employing the generalized gradient approximation (GGA) DFT exchange-correlation functional and accounting for dispersion effects, optimal lattice parameters were determined with small deviations from experimental measurements (<∼2.2%). The calculations predict that the triclosan trigonal crystal has very close direct band gaps of about 3.44 eV, almost identical to the value of 3.45 eV derived from photoacoustic optical absorption measurements. Analysis of the calculated optical absorption and complex dielectric function underscores the optical isotropy of solid state triclosan. Furthermore, effective mass computations, in conjunction with the band gap results, suggest that triclosan displays electronic characteristics akin to those of a wide direct gap semiconductor.

Topological interface states in deep-subwavelength phononic beams with acoustic black hole configurations

We present deep-subwavelength phononic beams engineered with unit cells incorporating acoustic black hole (ABH) configurations. The ABH design enables the realization of topological interface states (TISs) within the first band gap at low frequencies, where the lattice constant (a) is far smaller than the wavelength (λ) of the controlled wave. Manipulating the ABH configuration and breaking the unit-cell symmetry allow us to control Zak phases for the topological beams. Two topologically distinct phononic beams are interconnected to produce the TIS within their low-frequency band gaps. Through numerical and experimental demonstrations, we confirm the existence of TISs at frequencies ranging from 4.3 to 8.5 Hz using the designed topological beams of which a/λ is less than 1/20. We also offer the potential to further reduce the value of a/λ by rearranging the ABH unit cells.

Nd3+-Doped Scheelite-Type Multifunctional Materials-Their Thermal Stability and Magnetic Properties.

New Nd3+-doped cadmium molybdato-tungstates with the chemical formula of Cd1-3x▯xNd2x(MoO4)1-3x(WO4)3x (where x = 0.0283, 0.0455, 0.0839, 0.1430, 0.1875, 0.2000, 0.2500, and ▯ denotes a vacant site in the crystal lattice) were successfully synthesized by the high-temperature solid state reaction method, using CdMoO4 and Nd2(WO4)3 as the initial reactants. The structure and change in their lattice parameters as a function of Nd3+ ion concentration were investigated by the XRD (X-ray diffraction) method. The surface morphology and grain size of the doped materials were characterized by SEM (scanning electron microscopy). Their thermal properties and initial reactants were analyzed by DTA-TG (differential thermal analysis coupled with thermogravimetry) techniques. The optical properties of the Nd3+-doped cadmium molybdato-tungstates, such as optical band gap, were determined by UV-vis-NIR (ultraviolet-visible-near infrared) spectroscopy. The EPR (electron paramagnetic resonance) technique provided information on the type of magnetic interactions between Nd3+ ions.

Green synthesis of Oscimum Sanctum mediated silver nanoparticles to fabricate sensors for hydrogen peroxide detection

In this study, silver nanoparticles (Ag NPs) of an average size of ∼15 nm have been produced using the green synthesis technique with Oscimum Sanctum leaf extract. Further, these nanoparticles have been used to prepare electrodes for electrochemical sensors to monitor hydrogen peroxide. Hydrogen peroxide sensors have many applications in different sectors, such as medical, agriculture, and industry. The optical and structural characteristics of the Ag NPs have been investigated by UV–visible absorption spectroscopy and XRD patterns. Particle size, shape, and morphology of as-synthesized Ag NPs have been analyzed using transmission and scanning electron microscopic techniques. These nanoparticles were deposited onto an indium-tin-oxide glass substrate using the electrophoretic technique, which was used as an electrode to assess the electro-oxidation of Ag NPs by cyclic voltammetry. The sensitivity of the sensor has been estimated to be 4.16 µA/mM-cm2. The limit of detection of the sensor is estimated to be 40 µM within the linear range of 5–28 mM. The lattice parameter, interplanar spacing, and crystallite size of Ag NPs have been quantified and estimated against pH variation.

A Zeolite-Templated Carbon Synthesized from Extralarge-Pore Zeolite ZEO-1.

A new member of the zeolite-templated carbon (ZTC) family with unprecedented properties has been developed using extralarge-pore zeolite ZEO-1 (JZO) as a template. The resulting ZTC-JZO exhibits strong X-ray diffraction long-range order, replicating three distinct zeolite planes with different lattice spacings. By harnessing the enhanced micropore void volume in the ZEO-1 template, we achieved the first ZTC with a bimodal micropore size distribution, resulting in superior skeleton density and thickness. The ZTC-JZO presents high electrical conductivity and demonstrates improved electrocatalytic activity in the oxygen reduction reaction.

Quantizing Carrollian field theories

Carrollian field theories have recently emerged as a candidate dual to flat space quantum gravity. We carefully quantize simple two-derivative Carrollian theories, revealing a strong sensitivity to the ultraviolet. They can be regulated upon being placed on a spatial lattice and working at finite inverse temperature. Unlike in conventional field theories, the details of the lattice-regulated Carrollian theories remain important at long distances even in the limit that the lattice spacing is sent to zero. We use that limit to define interacting continuum models with a tractable perturbative expansion. The ensuing theories are those of generalized free fields, with non-Gaussian correlations suppressed by positive powers of the lattice spacing, and an unbroken supertranslation symmetry.

The first principle calculations of band offsets among Cs2(Ti, Zr, Hf)X6 double halide perovskites

This study investigates the band offsets among Cs2(Ti, Zr, Hf)X6 double halide perovskites. Valence band offsets (VBO) and conduction band offsets (CBO) were calculated using density functional theory (DFT) with the Perdew–Burke-Ernzerhof (PBE) functional and the hybrid Heyd–Scuseria–Ernzerhof (HSE) functional, employing the supercell technique. This technique offers greater accuracy and reliability by explicitly calculating the potential differences at the interface. A critical factor influencing the results is the contribution of the dipole potential (VD), which induces shifts in the VBO and CBO by approximately 0.2 to 0.6 eV relative to values predicted by the electron affinity rule. This discrepancy arises from the inclusion of interface-specific effects, such as charge redistribution and polarization. Additionally, the findings indicate that the energy band alignments among these compounds are type-I within the same group of halides, with nearly identical lattice constants for Zr- and Hf-based compounds due to their similar ionic radii. These results provide valuable insights for the design of heterostructures in electronic applications and highlight the potential of Cs2(Ti, Zr, Hf)X6 compounds as efficient materials for solar cells, light-emitting diodes, and photodetectors.

Small compressive strain tuning of α-TeO2 and β-TeO2 polymorphs: Electronic, linear, and nonlinear optical properties from first-principles calculations

This study examines the effects of 2 % compressive strain on the structural, electronic, and optical properties of α-TeO2 and β-TeO2 polymorphs. α-TeO2’s bandgap increases from 3.64 eV to 3.70 eV, while β-TeO2’s decreases from 3.632 to 3.53 eV. Lattice parameters uniformly reduce in α-TeO2, but vary dissimilarly in β-TeO2. PDOS analysis shows O-2p and Te-5p states dominate near the band edges. Optical behavior is anisotropic, with enhanced polarizability and refractive indices under strain. Nonlinear optical properties improve with increased strain, especially the non-linear susceptibility components, which are relevant for second-harmonic generation. Born Effective Charges show increased Te polarization and reduced oxygen polarization, impacting dielectric response.

Comparative analysis of ternary TiAlNb interatomic potentials: moment tensor vs. deep learning approaches

Intermetallic titanium aluminides, leveraging the ordered γ-TiAl phase, attract increasing attention in aerospace and automotive engineering due to their favorable mechanical properties at high temperatures. Of particular interest are γ-TiAl-based alloys with a Niobium (Nb) concentration of 5–10 at.%. It is a key question how to model such ternary alloys at the atomic scale with molecular dynamics (MD) simulations to better understand (and subsequently optimize) the alloys. Here, we present a comparative analysis of ternary TiAlNb interatomic potentials developed by the moment tensor potential (MTP) and deep potential molecular dynamics (DeePMD) methods specifically for the above mentioned critical Nb concentration range. We introduce a novel dataset (TiAlNb dataset) for potential training that establishes a benchmark for the assessment of TiAlNb potentials. The potentials were evaluated through rigorous error analysis and performance metrics, alongside calculations of material properties such as elastic constants, equilibrium volume, and lattice constant. Additionally, we explore finite temperature properties including specific heat and thermal expansion with both potentials. Mechanical behaviors, such as uniaxial tension and the calculation of generalized stacking fault energy, are analyzed to determine the impact of Nb alloying in TiAl-based alloys. Our results indicate that Nb alloying generally enhances the ductility of TiAl-based alloys at the expense of reduced strength, with the notable exception of simulations using DeePMD for the γ-TiAl phase, where this trend does not apply.

Valence quark PDFs of the proton from two-current correlations in lattice QCD

Following previous works on that topic, we consider Euclidean hadronic matrix elements in position space of two spatially separated local currents on the lattice, in order to extract the x dependence of parton distribution functions (PDFs). The corresponding approach is often referred to by the term . In this work we will consider valence quark PDFs of an unpolarized proton. We adapt the previously established formalism to our choice of operators. The calculation of the two-current matrix elements requires the evaluation of four-point functions. The corresponding calculation is carried out on a nf=2+1 gauge ensemble with lattice spacing a=0.0856 fm and pseudoscalar masses mπ=355 MeV and mK=441 MeV. The four-point functions have been evaluated in a previous project. The lattice data is converted to the MS¯ scheme at a scale μ=2 GeV and improved with respect to lattice artifacts. We use a common model as fit ansatz for the lattice data in order to extract the PDFs. Published by the American Physical Society 2024

Exploring the physical properties of Mn2VSi and Mn2VGe Heusler alloys under high pressure conditions: a theoretical investigation using GGA and TB-mBJ calculation

The investigation into Mn2VSi and Mn2VGe Heusler alloys has yielded crucial insights into their structural, mechanical, thermal, electronic, and magnetic attributes. Employing Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) and Tran Blaha modified Becke Johnson (TB-mBJ) method, these alloys were comprehensively analyzed. Structurally, both compounds exhibited stability in the regular Heusler structure, with precise lattice constants and pressure-volume variations. Elastic properties indicated mechanical stability and ductile behavior, with enhanced material strength under elevated pressure. Thermodynamic assessments revealed behavior under extreme conditions, while electronic properties showed half-metallic behavior and semiconducting characteristics. Magnetic moments decreased with pressure, signaling a magnetic transition state in alloys. This theoretical study provides valuable insights into Mn2VSi and Mn2VGe compounds, offering potential applications in spintronics and magnetic sensors.

An experimental insight into a promising novel organic nonlinear optical single crystal Guanidinium 2,4-dichlorobenzoate (G24DCB)

Guanidinium 2,4-dichlorobenzoate (G24DCB), a new chloro substituted benzoic acid based organic single crystal is synthesized, grown and added to the guanidinium family of single crystals. Such G24DCB crystal was obtained by a versatile slow evaporation solution growth technique. The analysis of single crystal X-ray diffraction examined the phase identification and determination of lattice parameters for the synthesized compound. The G24DCB crystal has monoclinic system and adopts space group P21/c. Powder X-ray diffraction explores the studied crystal's crystalline characteristics. The study of Fourier Transform-Infrared (FTIR) spectroscopy examined the necessary vibrational assignments for the formation of the structure of G24DCB. The UV–Visible-NIR analysis entails the determination of the cut-off wavelength of the G24DCB compound from its transmittance spectrum and the computation of other related optical parameter values. Photoluminescence analysis was employed to investigate the studied crystal's emission characteristics. The thermal stability of the G24DCB crystal was examined through thermogravimetric analysis and differential thermal analysis. The laser-induced damage threshold of the crystal was determined using a Nd:YAG laser. The various mechanical attributes exhibited by the synthesized compound were elucidated by microhardness studies and it corresponds to a soft material type. The various third order nonlinear optical characteristics were probed by Z scan study. The positive results of the aforementioned studies suggest the emerging significance possessed by the novel title crystal Guanidinium 2,4-dichlorobenzoate in nonlinear optical applications.

High-Throughput Computational Study and Machine Learning Prediction of Electronic Properties in Transition Metal Dichalcogenide/Two-Dimensional Layered Halide Perovskite Heterostructures.

Heterostructures formed by transition metal dichalcogenides (TMDs) and two-dimensional layered halide perovskites (2D-LHPs) have attracted significant attention due to their unique optoelectronic properties. However, theoretical studies face challenges due to the large number of atoms and the need for lattice matching. With the discovery of more 2D-LHPs, there is an urgent need for methods to rapidly predict and screen TMDs/2D-LHPs heterostructures. This study employs first-principles calculations to perform high-throughput computations on 602 TMDs/2D-LHPs heterostructures. Results show that different combinations exhibit diverse band alignments, with MoS2 and WS2 more likely to form type-II heterostructures with 2D-LHPs. The highest photoelectric conversion efficiency of type-II structures reaches 23.26%, demonstrating potential applications in solar cells. Notably, some MoS2/2D-LHPs form type-S structures, showing promise in photocatalysis. Furthermore, we found that TMDs can significantly affect the conformation of organic molecules in 2D-LHPs, thus modulating the electronic properties of the heterostructures. To overcome computational cost limitations, we constructed a crystal graph convolutional neural network model based on the calculated data to predict the electronic properties of TMDs/2D-LHPs heterostructures. Using this model, we predicted the bandgaps and band alignment types of 9,360 TMDs/2D-LHPs heterostructures, providing a comprehensive theoretical reference for research in this field.

Thermoelectric Characteristics of Permingeatite Compounds Double-Doped with Sn and S.

Sn/S double-doped permingeatites, Cu3Sb1-xSnxSe4-ySy (0.02 ≤ x ≤ 0.08 and 0.25 ≤ y ≤ 0.50) were synthesized, and crystallographic parameters and thermoelectric characteristics were examined as a function of doping level. The lattice parameters of permingeatite were significantly modified by the dual doping of Sn and S, with S doping exerting a greater influence on lattice constants and variations in tetragonality compared to Sn doping. With an increase in the level of Sn doping and a decrease in S doping, the carrier concentration increased, leading to enhanced electrical conductivity, indicative of a degenerate semiconducting state. Conversely, an increase in S doping and a decrease in Sn doping led to a rise in the Seebeck coefficient, demonstrating p-type conductivity characteristics with positive temperature dependence. Additionally, the double doping of Sn and S substantially improved the power factor, with Cu3Sb0.98Sn0.02Se3.75S0.25 exhibiting 1.12 mWm-1K-2 at 623 K, approximately 2.3 times higher than that of undoped permingeatite. The lattice thermal conductivity decreased with increasing temperature, while the electronic thermal conductivity exhibited minimal temperature dependence. Ultimately, the dimensionless figure of merit (ZT) was improved through the double doping of Sn and S, with Cu3Sb0.98Sn0.02Se3.50S0.50 recording a ZT of 0.68 at 623 K, approximately 1.7 times higher than that of pure permingeatite.

Tunable annealing temperature for the structural, magnetic, optical, and dielectric characteristics of Mn0.5Zn0.5Ni0.5Fe1.5O4 nano-ferrite

The as-prepared Mn0.5Zn0.5Ni0.5Fe1.5O4 ferrite was prepared by the co-precipitation process and annealed at 300, 500, 900, and 1100 °C. The single-phase cubic spinel structure was confirmed by XRD patterns, Rietveld fitting, TEM imaging and several structural parameters, including crystalline size and lattice constant have been examined. The FTIR spectrum confirmed the main two absorption bands of tetrahedral and octahedral sites in ferrite, where the elastic parameters such as force constants and Debye temperature have been investigated. The saturation magnetization increases with the annealing temperature, while the energy band gap decreases with the annealing temperature, and also the ac conductivity decreases with annealing temperature.

Revealing the Role of Ruthenium on the Performance of P2-Type Na0.67Mn1-xRuxO2 Cathodes for Na-Ion Full-Cells.

Herein, P2-type layered manganese and ruthenium oxide is synthesized as an outstanding intercalation cathode material for high-energy density Na-ion batteries (NIBs). P2-type sodium deficient transition metal oxide structure, Na0.67Mn1-xRuxO2 cathodes where x varied between 0.05 and 0.5 are fabricated. The partially substituted main phase where x = 0.4 exhibits the best electrochemical performance with a discharge capacity of ≈170mAhg-1. The in situ X-ray Absorption Spectroscopy (XAS) and time-resolved X-ray Diffraction (TR-XRD) measurements are performed to elucidate the neighborhood of the local structure and lattice parameters during cycling. X-ray photoelectron spectroscopy (XPS) revealed the oxygen-rich structure when Ru is introduced. Density of States (DOS) calculations revealed the Fermi-Level bandgap increases when Ru is doped, which enhances the electronic conductivity of the cathode. Furthermore, magnetization calculations revealed the presence of stronger Ru─O bonds and the stabilizing effect of Ru-doping on MnO6 octahedra. The results of Time-of-flight secondary-ion mass spectroscopy (TOF-SIMS) revealed that the Ru-doped sample has more sodium and oxygenated-based species on the surface, while the inner layers mainly contain Ru-O and Mn-O species. The full cell study demonstrated the outstanding capacity retention where the cell maintained 70% of its initial capacity at 1C-rate after 500 cycles.

TEM-EELS analysis reveals the W-atom mediated radiation-induced amorphization in M23C6

To gain a mechanistic understanding of the phase stability of M23C6 upon irradiation, the bulk W-doped M23C6 (Cr-W-C system) in the range of 0–12 at.% W concentration was prepared and subjected to helium beam irradiation, following with a thorough electron energy loss spectroscopy (EELS) analysis. Radiation-induced amorphization (RIA) was observed only at the 4 W sample with a W concentration of ∼12 at.%. Analysis of the low-loss spectrum showed that the inelastic mean free path (λ) could be applied an effective indicator of the presence of an amorphous phase. The white line ratio of the carbon K-edge spectrum showed that the chemical bonding state in the crystalline state is mainly 2p3/2 bonding, and it changes to dominantly 2p1/2 bonding accompanying with the crystal-to-amorphous (c-a) transition. Discussion on the relationship between the change in λ (Δλ) and the lattice parameter (Δa) due to irradiation reveals that Δa is not dependent on Δλ, indicating that Δλ is mainly caused by the volume expansion due to the c-a transition. In addition, a crystalline state is remained even after a lattice parameter change of ∼1.5 % in 0 W and 1W-samples, whereas, a lattice expansion of ∼0.2 % would trigger the occurrence of crystal-to-amorphous transition in the 4W-sample. The detailed EELS analysis demonstrated that the constitutional W atoms play an important role in facilitating the occurrence of RIA in M23C6, that is, the phase instability accompanying the lattice expansion due to irradiation was emphasized by the addition of W in M23C6. The insights obtained here suggest that a higher W concentration in M23C6 is more susceptible to RIA, and therefore the resistance to amorphization is achievable by decreasing the W concentration in the steels.

Ammonothermal Synthesis of Luminescent Imidonitridophosphate Ba4P4N8(NH)2:Eu2.

The structural variability of a compound class is an important criterion for the research into phosphor host lattices for phosphor-converted light-emitting diodes (pc-LEDs). Especially, nitridophosphates and the related class of imidonitridophosphates are promising candidates. Recently, the ammonothermal approach has opened a systematic access to this substance class with larger sample quantities. We present the successful ammonothermal synthesis of the imidonitridophosphate Ba4P4N8(NH)2:Eu2+. Its crystal structure is solved by X-ray diffraction and it crystallizes in space group Cc (no.9) with lattice parameters a=12.5250(3), b=12.5566(4), c=7.3882(2)Å and β=102.9793(10)°. For the first time, adamantane-type (imido)nitridophosphate anions [P4N8(NH)2]8- are observed next to metal ions other than alkali metals in a compound. The presence of imide groups in the structure and the identification of preferred positions for the hydrogen atoms are performed using a combination of quantum chemical calculations, Fourier-transform infrared, and solid-state NMR spectroscopy. Eu2+ doped samples exhibit cyan emission (λmax=498nm, fwhm=50nm/1981cm-1) when excited with ultraviolet light with an impressive internal quantum efficiency (IQE) of 41%, which represents the first benchmark for imidonitridophosphates and is promising for potential industrial application of this compound class.

Entangled S-doped LiFePO4 with carbon network for self-supporting cathode of flexible energy storage devices

This paper describes the development of a highly flexible self-supporting cathode incorporating a network of entangled carbon nanofibers (CNFs) and well-dispersed sulfur-doped lithium iron phosphate (SLFP) particles. Through a spin-on-dopant process, sulfur atoms were successfully incorporated into both the surface carbon layer and inner LFP particles. The resulting S-doped carbon@LFP (SLFP-CNF) flexible electrode featured a unique hybrid composite architecture in which the interconnecting CNF framework considerably enhanced both the physical and electrochemical properties. Notably, the SLFP-CNF electrode maintained its structural integrity even after 5000 flexibility cycles, demonstrating robust mechanical stability. The electrode exhibited a high ionic diffusion rate of 9.14 × 10–13 cm²/s, which is attributed to the expanded lattice constant of the S-doped LFP particles, which facilitates favorable Li-ion pathways. This contributes to a high specific capacity of 135.82 mAh/g and superior rate performance of 74.16 mAh/g after 1500 cycles (92.4 % retention rate) at a current density of 2000 mA/g. This enhanced performance is further supported by the conductive S-doped carbon layer, which enables rapid electron transport and ensures excellent cyclability. These results indicate that the SLFP-CNF flexible cathode is a promising candidate for next-generation flexible lithium-ion batteries.