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AlxCoCuNiTi (x = 0, 0.4, and 1) high-entropy alloy coatings on 45 steel substrates were prepared by laser cladding, and their phase structure, microstructure, element partition, and wear behavior were investigated. The results show that the AlxCoCuNiTi (x = 0, 0.4, and 1) coatings have a dual-phase structure of FCC and BCC. With the increase of x from 0 to 1, the content of the FCC phase decreases from 66.9 wt.% to 14.3 wt.%, while the content of the BCC phase increases from 33.1 wt.% to 85.7 wt.%. When x = 0.4, the lattice constants of the two phases are the largest, and their densities are the smallest. The microstructure of the AlxCoCuNiTi (x = 0, 0.4, and 1) coatings is composed of BCC-phase dendrites and FCC-phase interdendrite regions. Ti is mainly enriched in the primary phase or BCC dendrites, Cu is enriched in the interdendrite regions, and Al is enriched in the dendrites. The friction coefficients of AlxCoCuNiTi (x = 0, 0.4, and 1) coatings during wear tests are 0.691, 0.691, and 0.627, respectively. The lowering of the wear friction coefficient when increasing the Al content is mainly related to the change in phase structure, microstructure, and wear mechanism. [ABSTRACT FROM AUTHOR]

This study investigates the design of additive manufacturing for controlled crack propagation using process parameters and lattice structures. We examine two lattice types—octet-truss (OT) and diamond (DM)—fabricated via powder bed fusion with Ti-6Al-4V. Lattice structures are designed with varying densities (10%, 30%, and 50%) and process using two different laser energies. Using additive-manufactured specimens, Charpy impact tests are conducted to evaluate the fracture behavior and impact energy levels of the specimens. Results show that the type of the lattice structures, the density of the lattice structures, and laser energy significantly influence crack propagation patterns and impact energy. OT exhibits straighter crack paths, while DM demonstrates more random fracture patterns. Higher-density lattices and increased laser energy generally improve the impact energy. DM consistently outperformed OT in the impact energy for angle specimens, while OT showed superior performance in stair specimens. Finally, a case study demonstrates the potential for combining OT and DM structures to guide crack propagation along predetermined paths, offering a novel approach to protect critical components during product failure. [ABSTRACT FROM AUTHOR]

Hexagonal boron nitride (h-BN) is recognized as a 2D wide bandgap material with unique properties, such as effective photoluminescence and diverse lattice parameters. Nitride alloys containing h-BN have the potential to revolutionize the electronics and optoelectronics industries. The energy band structures of three boron-containing nitride alloys—BxAl1−xN, BxGa1−xN, and BxIn1−xN—were calculated using standard density functional theory (DFT) with the hybrid Heyd–Scuseria–Ernzerhof (HSE) function to correct lattice parameters and energy gaps. The results for both wurtzite and hexagonal structures reveal several notable characteristics, including a wide range of bandgap values, the presence of both direct and indirect bandgaps, and phase mixing between wurtzite and hexagonal structures. The hexagonal phase in these alloys is observed at very low and very high boron concentrations (x), as well as in specific atomic configurations across the entire composition range. However, cohesive energy calculations show that the hexagonal phase is more stable than the wurtzite phase only when x > 0.5, regardless of atomic arrangement. These findings provide practical guidance for optimizing the epitaxial growth of boron-containing nitride thin films, which could drive future advancements in electronics and optoelectronics applications. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

This work applied three machine learning (ML) models—linear regression (LR), random forest (RF), and support vector regression (SVR)—to predict the lattice parameters of the monoclinic B19′ phase in two distinct training datasets: previously published ZrO2-based shape-memory ceramics (SMCs) and NiTi-based high-entropy shape-memory alloys (HESMAs). Our findings showed that LR provided the most accurate predictions for ac, am, bm, and cm in NiTi-based HESMAs, while RF excelled in computing βm for both datasets. SVR disclosed the largest deviation between the predicted and actual values of lattice parameters for both training datasets. A combination approach of RF and LR models enhanced the accuracy of predicting lattice parameters of martensitic phases in various shape-memory materials for stable high-temperature applications. [ABSTRACT FROM AUTHOR]

This work studied the effect of sequential irradiation by krypton and helium ions at room temperature on the composition and structure of CoCrFeNi and CoCrFeMnNi high-entropy alloys (HEAs). Irradiation of the HEAs by 280 keV Kr14+ ions up to a fluence of 5 × 1015 cm–2 and 40 keV He2+ ions up to a fluence of 2 × 1017 cm–2 did not alter their elemental distribution and constituent phases. Blisters formed on the nickel surface after sequential irradiation, where large blisters had an average diameter of 3.8 μm. The lattice parameter of the (Co, Cr, Fe and Ni) and (Co, Cr, Fe, Mn and Ni) solid solutions increased by 0.17% and 0.37% after sequential irradiation, respectively. Irradiation by Kr ions led to a decrease in tensile macrostresses in the HEAs in the region of krypton ion implantation (Region I) and the formation of compressive macrostresses in the region behind the peak of implanted krypton (Region II). Sequential irradiation formed large compressive stresses in Ni and HEAs equal to −131.5 MPa, −300 MPa and −613.5 MPa in Ni, CoCrFeNi and CoCrFeMnNi, respectively, in the Region II. Irradiation by krypton ions decreased the dislocation density by 1.6–2.3 times, and irradiation with helium ions increased it by 11–15 times relative to unirradiated samples for CoCrFeNi and CoCrFeMnNi, respectively. Sequentially irradiated CoCrFeMnNi HEA had higher macrostresses and dislocation density than CoCrFeNi. [ABSTRACT FROM AUTHOR]

In the present study, the effect of the Nb element on the lattice parameters, phase stability and martensitic transformation behaviors of Ti-Zr-based shape memory alloys was extensively investigated using the first-principles calculation. The lattice parameters of both the β parent phase and α′ martensite phase gradually decreased with Nb content increasing. For the α″ martensite phase, the lattice constant (a) gradually increased with the increase in Nb content, whereas the lattice constants (b and c) continuously decreased due to the addition of Nb. Based on the formation energy and density of state, β→α′ martensitic transformation occurred, as the Nb content was not more than 12.5 at.%. However, the Ti-Zr-Nb shape memory alloys with a Nb content higher than 12.5 at.% possessed the β→α″ martensitic transformation. However, both the largest transformation strain and sensitivity of critical stress to temperature (dσ/dT) can be optimized by controlling 12.5 at.% Nb in the Ti-Zr-Nb shape memory alloy, which was favorable to obtaining the largest elastocaloric effect. [ABSTRACT FROM AUTHOR]

Mg-Y-Zn-Al alloys processed by the rapidly solidified ribbon consolidation (RSRC) technique are candidate materials for structural applications due to their improved mechanical performance. Their outstanding mechanical strength is attributed to solute-enriched stacking faults (SESFs), which can form cluster-arranged layers (CALs) and cluster-arranged nanoplates (CANaPs) or complete the long-period stacking ordered (LPSO) phase. The thermal stability of these solute arrangements strongly influences mechanical performance at elevated temperatures. In this study, an RSRC-processed Mg—0.9%, Zn—2.05%, Y—0.15% Al (at%) alloy was heated at a rate of 0.666 K/s up to 833 K, a temperature very close to melting point. During annealing, in situ X-ray diffraction (XRD) measurements were performed using synchrotron radiation in order to monitor changes in the structure. These in situ XRD experiments were completed with ex situ electron microscopy investigations before and after annealing. At 753 K and above, the ratio of the matrix lattice constants, c/a, decreased considerably, which was restored during cooling. This decrease in c/a could be attributed to partial melting in the volumes with high solute contents, causing a change in the chemical composition of the remaining solid material. In addition, the XRD intensity of the secondary phase increased at the beginning of cooling and then remained unchanged, which was attributed to a long-range ordering of the solute-enriched phase. Both the matrix grains and the solute-enriched particles were coarsened during the heat treatment, as revealed by electron microscopy. [ABSTRACT FROM AUTHOR]

The kinetics of phase transformations in the nitriding process α-Fe → γ'-Fe4N → ε-Fe3-2N of the pre-reduced iron ammonia synthesis catalyst was investigated under in situ conditions (atmospheric pressure, 350 °C) by measuring changes of mass, gas phase composition, and magnetic permeability in a differential tubular reactor. The iron nanocrystallite size distribution according to their specific active surface areas was measured, and it was found that the catalyst is bimodal as the sum of two Gaussian distributions, also differing in the value of the relative magnetic permeability. Relative magnetic permeability of small α-Fe crystals in relation to large crystals is higher by 0.02. In the area of α → γ' transformation, the magnetic permeability dependencies change, proving the existence of two mechanisms of the α-Fe structure change in the α-Fe → γ'-Fe4N transformation. In the first area, a solution of α-Fe (N) is formed with a continuous and insignificant change of the crystal lattice parameters of the iron lattice. In the second area, there is a step, oscillatory change in the parameters of the iron crystal lattice in FexN (x = 0.15, 0.20, 0.25 mol/mol). In the range of γ'-Fe4N → ε-Fe3-2N transformation, a solution is formed, with nitrogen concentration varying from 0.25–0.45 mol/mol. During the final stage of the nitriding process, at a constant value of the relative magnetic permeability, only the concentration of nitrogen in the solution εr increases. The rate of the phenomenon studied is limited by a diffusion rate through the top layer of atoms on the surface of iron nanocrystallite. The estimated value of the nitrogen diffusion coefficient varied exponentially with the degree of nitriding. In the area of the solution, the diffusion coefficient is approximately constant and amounts to 5 nm2/s. In the area of oscillatory changes, the average diffusion coefficient changes in the range of 3–11 nm2/s, and is inversely proportional to the nitrogen content degree. The advantage of the research method proposed in this paper is the possibility of simultaneously recording, under reaction conditions, changes in the values of several process parameters necessary to describe the process. The research results obtained in this way can be used to develop such fields of knowledge as heterogeneous catalysis, materials engineering, sensorics, etc. [ABSTRACT FROM AUTHOR]

Akimotoite, ilmenite-type MgSiO3 high-pressure polymorph can be stable in the lower-mantle transition zone along average mantle and subducting slab geotherms. Significant amounts of Al2O3 can be incorporated into the structure, having the pyrope (Mg3Al2Si3O12) composition. Previous studies have investigated the effect of Al2O3 on its crystal structure at nearly endmember compositions. In this study, we synthesized high-quality ilmenite-type Mg3Al2Si3O12 phase at 27 GPa and 1073 K by means of a Kawai-type multi-anvil press and refined the crystal structure at ambient conditions using a synchrotron X-ray diffraction data via the Rietveld method to examine the effect of Al2O3. The unit-cell lattice parameters were determined to be a = 4.7553(7) Å, c = 13.310(2) Å, and V = 260.66(6) Å3, with Z = 6 (hexagonal, R 3 ¯ ). The volume of the present phase was placed on the akimotoite-corundum endmember join. However, the refined structure showed a strong nonlinear behavior of the a- and c-axes, which can be explained by Al incorporation into the MgO6 and SiO6 octahedral sites, which are distinctly different each other. Ilmenite-type Mg3Al2Si3O12 phase may be found in shocked meteorites and can be a good indicator for shock conditions at relatively low temperatures of 1027–1127 K. [ABSTRACT FROM AUTHOR]

Germanate-pyroxenes often are used as model systems to study the stability and phase relationships of analog silicate systems. Based on such analyses, it is assumed that silicates and germanates behave ideally in terms of mixing. A systematic study was performed to monitor in detail the changes introduced by a Si4+ through Ge4+ replacement in the important rock-forming pyroxene enstatite MgSiO3. Well-shaped, idiomorphic singe crystals of a MgSi1−xGexO3 pyroxene solid solution were grown at ambient pressure from a high-temperature flux-assisted synthesis. Structural analysis using single-crystal X-ray diffraction methods revealed orthorhombic symmetry, Pbca, Z = 8, for the complete solid-solution series. Long-term storage over a period of 8 years at ambient conditions or annealing at 525 °C over a period of 10 weeks did not change the symmetry of the proposed thermodynamically stable monoclinic polymorph. Within the solid-solution series, lattice parameters increased almost linearly with increasing Si4+ by Ge4+ substitution. The main changes occurred on the tetrahedral sites, which showed an almost linear increase in individual and average bond lengths but also in distortion parameters. The refined site occupancy of Si4+ and Ge4+ showed a distinct preference of Ge4+ for the TB site. The altered topology and kinking state in the tetrahedral chains also imposed significant changes to the bonding topology and geometry of the neighboring M1 and M2 sites. [ABSTRACT FROM AUTHOR]

Sn–Bi-based, low-temperature solder alloys are being developed to offer the electronics manufacturing industry a path to lower temperature processes. A critical challenge is the significant microstructural and lattice parameter changes that these alloys undergo at typical service temperatures, largely due to the variable solubility of Bi during the Sn phase. The influence of alloying additions in improving the performance of these alloys is the subject of much research. This study aims to enhance the understanding of how alloying with In influences these properties, which are crucial for improving the alloy's reliability. Using in situ heating synchrotron powder X-ray diffraction (PXRD), we investigated the Sn–57 wt% Bi–xIn (x = 0, 0.2, 0.5, 1, 3 wt%) alloys during heating and cooling. Our findings reveal that In modifies the microstructure, promoting more homogeneous Bi distribution during thermal cycling. This study not only provides new insights into the dissolution and precipitation behaviour of Bi in Sn–Bi-based alloys, but also demonstrates the potential of In to improve the thermal stability of these alloys. These innovations contribute significantly to advancing the performance and reliability of Sn–Bi-based, low-temperature solder alloys. [ABSTRACT FROM AUTHOR]

Fe50Mn35Sn15 Heusler alloy, obtained by mechanical alloying, was subjected to larger milling times in the range of 30–50 h to study the phase stability and morphology. X-ray diffraction studies have shown that the milled samples crystallise in a disordered A2 structure. The A2 structure was found to be stable in the milling range studied, contrary to the computation studies performed on this composition. Using Rietveld refinements, the lattice parameter, mean crystallite size, and lattice strain were computed. The nature of the obtained phases by milling was found to be nanocrystalline with values below 50 nm. A linear increase rate of 0.00713 (h−1) was computed for lattice strain as the milling time increased. As the milling time increases, the lattice parameter of the cubic Heusler was found to have a decreasing behaviour, reaching 2.9517 Å at 50 h of milling. The morphological and elemental distribution—characterised by scanning electron microscopy and energy-dispersive X-ray spectroscopy—evidenced Mn and Sn phase clustering. As the milling time increased, the morphology of the sample was found to change. The Mn and Sn cluster size was quantified by elemental line profile. Electrical resistivity evolution with milling time was analysed, showing a peak for 40 h of milling time. [ABSTRACT FROM AUTHOR]

We propose a new expression of the cooperative decay rate of a one-dimensional chain of N two-level atoms in the single-excitation configuration. From it, the interference nature of superradiance and subradiance arises naturally, without the need to solve the eigenvalue problem of the atom–atom interaction Green function. The cooperative decay rate can be interpreted as the imaginary part of the expectation value of the effective non-Hermitian Hamiltonian of the system, evaluated over a generalized Dicke state of N atoms in the single-excitation manifold. Whereas the subradiant decay rate is zero for an infinite chain, it decreases as 1 / N for a finite chain. A simple approximated expression for the cooperative decay rate is obtained as a function of the lattice constant d and the atomic number N. The results are obtained first for the scalar model and then extended to the vectorial light model, assuming all the dipoles aligned. [ABSTRACT FROM AUTHOR]

Previous studies on the physical properties of alloy materials often focus solely on analyzing the impact of individual alloying element content, overlooking the underlying mechanism behind the synergistic action of multiple alloying elements. Therefore, in this study, we propose a combination of high-throughput computation and numerical analysis to conduct single-element (SE) analysis and multi-element (ME) analysis on the internal relationships between alloying element content and physical properties for the multi-component Nix1Crx2Cox3Al15Ti10 alloys, aiming to elucidate the competition mechanism among the Ni, Cr, and Co elements. The analysis of SE reveals how the physical properties of alloys are affected by the content of each individual alloying element, and the ME analysis further unveils the underlying competitive relationships among multiple alloying elements. The order of competitive intensity for the formation of lattice constant is Cr > Co > Ni, whereas for the formation of elastic constants and elastic moduli it is Ni > Co > Cr. At the same time, there are contradictory conclusions, such as the SE analysis showing that the Ni content is positively correlated with elastic constant C 11 , while the ME analysis demonstrates that the Ni element produces a negative competitive direction. This outcome arises from the omission of considering the combined impacts of various alloying elements in SE analysis. Therefore, the ME analysis can compensate for the limitations of SE analysis, and the integration of these two analytical methods is more conducive to elucidating the competition mechanism among various alloying elements in shaping the physical properties of alloys, which provides a promising avenue for theoretical research. [ABSTRACT FROM AUTHOR]

Rare-earth oxysulfides are a class of functional ceramic materials with excellent physico-chemical properties and rich functionality. In this study, La2O2S powders were prepared from La2S3 and La2O3 powders at 1000 °C by pressureless sintering. La2O2S compacts were synthesized from La2S3 and La2O3 powders at 800–1600 °C by spark plasma sintering. The influences of sintering temperature and time on the preparation of La2O2S were studied. XRD results indicated that La2O2S ceramics were synthesized successfully and that the lattice constants of La2O2S were close to the theoretical values. SEM showed that the microstructure of La2O2S compacts was homogeneous. The specific heat of La2O2S mainly came from lattice contribution, and its Debye temperature was 237 K. The UV–visible absorption spectra showed different absorption levels in the 240–300 nm range. Raman spectroscopy revealed distinct peaks at different temperatures, indicating changes in the covalence band. The relative density of La2O2S ceramics was 92% and lower than theoretical values. Hardness of the synthesized La2O2S was greater than that of Gd2O2S ceramics. [ABSTRACT FROM AUTHOR]

This paper reports the dielectric characterizations of (Ca0.95Sr0.05)(Ti1−xSnx)O3 ceramics prepared using a solid-state reaction method with various x values. X-ray diffraction spectroscopy analyses showed that the crystal structure of these pure samples was orthorhombic perovskite. With increasing Sn4+ content, the lattice constant and unit cell volume increased, while the dielectric constant decreased because of the ionic polarizability decreasing. Moreover, a maximum Q × f value of 5242 (GHz), a dielectric constant (εr) of 91.23, and a temperature coefficient (τf) of +810 ppm/°C were achieved for samples sintered at 1350 °C for 4 h. The microwave dielectric characterization was found to be strongly correlated with the sintering temperature, and the best performance was achieved for the sample sintered at 1350 °C. (Ca0.95Sr0.05)(Ti1−xSnx)O3 possesses a promising potential to be a τf compensator for a near-zero τf dielectric ceramic applied in wireless communication systems. [ABSTRACT FROM AUTHOR]

In this study, we synthesized pure and cobalt-doped NiTiO3 perovskite nanostructures using a sol–gel method and characterized them to investigate the impact of cobalt incorporation on their photocatalytic hydrogen production under UV light. XRD analysis confirmed the formation of the hexagonal ilmenite structure, with lattice parameters increasing with cobalt doping, indicating the substitution of larger Co2+ ions onto smaller Ni2+ sites. Raman spectroscopy revealed a decrease in the intensity of active modes, suggesting crystal structure distortion and oxygen vacancy generation. UV-vis spectroscopy showed a decrease in bandgap energy from 2.24 to 2.16 eV with cobalt doping up to 5%, enhancing UV light absorption. SEM and TEM images revealed nanoparticle agglomeration, while cobalt doping did not significantly alter particle size up to 5% doping. Photoluminescence spectroscopy revealed an initial increase in PL intensity for NiTiO3-1%Co, followed by a systematic decrease with higher cobalt concentrations, with NiTiO3-10%Co exhibiting the lowest intensity. Photocatalytic experiments demonstrated a remarkable improvement in hydrogen evolution rate with increasing cobalt doping, with NiTiO3-10%Co exhibiting the highest rate of 940 μmol∙g−1·h−1, a 60.4% increase compared to pure NiTiO3. This enhanced performance is attributed to the substitution of Co2+ on Ni2+ sites, the modification of electronic structure, the suppression of electron–hole recombination, and the creation of surface catalytic sites induced by cobalt incorporation. The proposed mechanism involves the introduction of Co2+/Co3+ energy levels within the NiTiO3 bandgap, facilitating charge separation and transfer, with the Co+/Co2+ redox couple aiding in suppressing electron–hole recombination. These findings highlight the potential of cobalt doping to tune the properties of NiTiO3 perovskite for efficient hydrogen production under UV light. [ABSTRACT FROM AUTHOR]

Defect-engineering accelerates the conduction of lithium ions in the cathode materials of lithium-ion batteries. However, the effects of defect-engineering on ion conduction and its mechanisms in humid environments remain unclear in the academic discourse. Here, we report on the effect of vacancy defects on the electronic properties of and Li-ion diffusion in a LiFePO4 material in humid environments. The research findings indicate that vacancy defects reduce the lattice constant and unit cell volume of LiFePO4. Additionally, the water molecules occupy the Li-ion vacancies, leading to an increase in the lattice constant of LiFePO4. The computational results of the electronic properties show that the introduction of water molecules induces a transition in LiFePO4 from a semiconductor to a metallic behavior, with a transfer of 0.38 e of charge from the water molecules to LiFePO4. Additionally, the migration barrier for Li ions in the H2O + LiFePO4 system is found to be 0.50 eV, representing an 11.1% increase compared to the pristine LiFePO4 migration barrier. Our findings suggest that water molecules impede the migration of Li ions and provide important insights into the effect of defect-engineering on electronic properties and ion conduction under humid conditions. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

In this paper, the stability, mechanical properties and electronic structure of carbides in steel were calculated using the first-principles method based on the density functional theory (DFT). Firstly, the MC, M2C, M6C (M = Cr, Mo, V, Fe) carbides models were established. Then, different interphases' lattice constants, formation enthalpy, binding energy and elastic modulus were calculated. The stability, hardness, ductility and anisotropy of each phase were finally analyzed. The results show that these phases are stable, and the stability is closely related to the electron loss ability of its metal elements. The stronger the electron loss ability of its metal elements, the more stable the formed phase. As for MC carbides, MoC has the largest bulk modulus and hardness. As for M2C carbides, the Poisson's ratio of Cr2C is the smallest, and all phases except for Cr2C show toughness and ductility. The anisotropy of M6C carbides is relatively poor. [ABSTRACT FROM AUTHOR]

The layered orthorhombic quaternary tellurides EuRECuTe3 (RE = Ho, Tm, Sc) with Cmcm symmetry were first synthesized. Single crystals of the compounds up to 500 μm in size were obtained by the halide-flux method at 1120 K from elements taken in a ratio of Eu/RE/Cu/Te = 1:1:1:3. In the series of compounds, the changes in lattice parameters were in the ranges a = 4.3129(3)–4.2341(3) Å, b = 14.3150(9)–14.1562(9) Å, c = 11.2312(7)–10.8698(7) Å, V = 693.40(8)–651.52(7) Å3. In the structures, the cations Eu2+, RE3+ (RE = Ho, Tm, Sc), and Cu+ occupied independent crystallographic positions. The structures were built with distorted copper tetrahedra forming infinite chains [CuTe4]7− and octahedra [RETe6]9− forming two-dimensional layers along the a-axis. These coordination polyhedra formed parallel two-dimensional layers C u R E T e 3 2 − ∞ 2 . Between the layers, along the a-axis, chains of europium trigonal prisms [EuTe6]10− were located. Regularities in the variation of structural parameters and the degree of distortion of coordination polyhedra depending on the ionic radius of the rare-earth metal in the compounds EuRECuCh3 (RE = Ho, Er, Tm, Lu, Sc; Ch = S, Se, Te) were established. It is shown that with a decrease in the ionic radius ri(RE3+) in the compounds EuRECuTe3, the unit-cell volume, bond length d(RE–Te), distortion degree [CuTe4]7−, and crystallographic compression of layers [RECuTe3]2− decreased. The distortion degree of tetrahedral polyhedra [CuCh4]7−, as well as the structural parameters in europium rare-earth copper tellurides EuRECuTe3, were higher than in isostructural quaternary chalcogenides. Ab initio calculations of the crystalline structure, phonon spectrum, and elastic properties of compounds EuRECuTe3 (RE = Ho, Tm, and Sc) ere conducted. The types and wave numbers of fundamental modes were determined, and the involvement of ions in IR and Raman modes was assessed. The calculated data of the crystal structure correlated well with the experimental results. [ABSTRACT FROM AUTHOR]

We propose several hierarchical graphs that represent the semantic relations between physical theories, their fundamental constants and units of measurement. We begin with an alternative representation of Zel'manov's cube of fundamental constants as a concept lattice. We then propose the inclusion of a new fundamental constant, Milgrom's critical acceleration, and discuss the implications of such analysis. We then look for the same fundamental constants in a graph that relates magnitudes and units of measurement in the International System of Units. This exercise shows the potential of visualizing hierarchical networks as a tool to better comprehend the symmetries, interrelations and dependencies of physical magnitudes, units and theories. New regimes of application may be deduced, as well as an interesting reflection on our ontologies and corresponding theoretical objects. [ABSTRACT FROM AUTHOR]

Studies of the mineralogical composition were carried out, and the features of the clays from the deposits of Kazakhstan were established using Mössbauer spectroscopy (MS) and X-ray diffraction analysis (XRD). According to the XRD results, all the samples were mixed-layer clays of the kaolinite–illite type. The lattice parameters of the kaolinite were determined, and it was shown that its structure was disordered and contained a certain amount of impurity in some of the clay samples. A special feature of two of the samples was the additionally identified muscovite polytype 2M1. The spectra of the iron-containing clays were amenable to being resolved into separate components, with similar Mössbauer parameters of the kaolinite, muscovite, illite, and glauconite. The oxidation state of the iron was determined using MS. The predominant part of paramagnetic iron in most samples was in the trivalent state. The primary minerals contributing to Fe2+ were illite and muscovite. The results obtained during the study of the clay samples with complex mineralogical compositions using MS and XRD methods both complemented one another and were found to be in good agreement. [ABSTRACT FROM AUTHOR]

The investigation of iron under high pressure and temperatures is crucial to understand the Earth's core structure and composition and the generation of magnetic fields. Here, we present new in situ XRD measurements for iron in an off-Hugoniot state by laser-driven ramp compression at pressure of 200–238 GPa. The lattice parameters for the hexagonal (hcp)-Fe phase and the c/a ratios were obtained to compare them with previous static and dynamical data, which provides the direct confirmation of such parameters via the different compression paths and strain rates. This work indicates that laser ramp compression can be utilized to provide crystal structure information and direct key information on the crystal structure of Fe at the ultrahigh pressure–temperature conditions relevant for planetology. [ABSTRACT FROM AUTHOR]

Mg-Zn co-doped GaN films were deposited by radio-frequency magnetron sputtering in an N2-Ar2 environment at room temperature, using a target prepared with Mg-Zn co-doped GaN powders. X-ray diffraction patterns showed broad peaks with an average crystal size of 13.65 nm and lattice constants for a hexagonal structure of a = 3.1 Å and c = 5.1 Å. Scanning electron microscopy micrographs and atomic force microscopy images demonstrated homogeneity in the deposition of the films and good surface morphology with a mean roughness of 1.1 nm. Energy-dispersive spectroscopy and X-ray photoelectron spectroscopy characterizations showed the presence of gallium and nitrogen as elemental contributions as well as of zinc and magnesium as co-doping elements. Profilometry showed a value of 260.2 nm in thickness in the Mg-Zn co-doped GaN films. Finally, photoluminescence demonstrated fundamental energy emission located at 2.8 eV (430.5 nm), which might be related to the incorporation of magnesium and zinc atoms. [ABSTRACT FROM AUTHOR]

This paper presents the results of the experimental research on diamond-reinforced composites with WC–Co matrices enhanced with a ZrO2 additive. The samples were prepared using a modified spark plasma sintering method with a directly applied alternating current. The structure and performance of the basic composite 94 wt.%WC–6 wt.%Co was compared with the ones with ZrO2 added in proportions up to 10 wt.%. It was demonstrated that an increase in zirconia content contributed to the intense refinement of the phase components. The composite 25 wt.%Cdiamond–70.5 wt.%WC–4.5 wt.%Co consisted of a hexagonal WC phase with lattice parameters a = 0.2906 nm and c = 0.2837 nm, a cubic phase (a = 1.1112 nm), hexagonal graphite phase (a = 0.2464 nm, c = 0.6711 nm), as well as diamond grits. After the addition of zirconia nanopowder, the sintered composite contained structural WC and Co3W3C phases, amorphous carbon, tetragonal phase t-ZrO2 (a = 0.36019 nm, c = 0.5174 nm), and diamond grits—these structural changes, after an addition of 6 wt.% ZrO2 contributed to an increase in the fracture toughness by more than 20%, up to KIc = 16.9 ± 0.76 MPa·m0.5, with a negligible decrease in the hardness. Moreover, the composite exhibited an alteration of the destruction mechanism after the addition of zirconia, as well as enhanced forces holding the diamond grits in the matrix. [ABSTRACT FROM AUTHOR]

Multiple thick film samples of the Ag c Pd 1 − c solid solution were prepared using physical vapour deposition over a borosilicate glass substrate. This synthesis technique allows continuous variation in stoichiometry, while the distribution of silver or palladium atoms retains the arrangement into an on-average periodic lattice with smoothly varying unit cell parameters. The alloy concentration and geometry were measured over a set of sample points, respectively, via energy-dispersive X-ray spectroscopy and via X-ray diffraction. These results are compared with ab initio total energy and electronic structure calculations based on density functional theory, and using the coherent potential approximation for an effective medium description of disorder. The theoretically acquired lattice parameters appear in qualitative agreement with the measured trends. The numerical study of the Fermi surface also shows a variation in its topological features, which follow the change in silver concentration. These were related to the electrical resistivity of the Ag c Pd 1 − c alloy. The theoretically obtained variation exhibits a significant correlation with nonlinear changes in the resistivity as a function of composition. This combined experimental and theoretical study suggests the possibility of using resistivity measurements along concentration gradients as a way to gain some microscopic insight into the electronic structure of an alloy. [ABSTRACT FROM AUTHOR]

The demand for environmentally friendly types of energy is growing all over the world, which naturally increases the intensity of studies on fuel mixtures that have high contents of hydrogen. In this case, methanol steam reforming is a leading effective research area, as it is a process with low energy consumption. The results of the steam reforming of methanol on synthesized catalysts by the solution combustion synthesis (SCS), self-propagating high-temperature synthesis (SHS), and moisture impregnation capacity methods are presented. A study was conducted to evaluate the activity of Cu-Ce-Al catalysts with varying ratios of components for hydrogen production, comparing the SCS method with the other mentioned methods. The methanol conversion reached 99% and the selectivity of H2 was 88% at 500 °C. The study showed that the replacement of Al3+ ions with Cu2+ and Ce3+ cations leads to the formation of spinels, such as CuAl2O4 and CeAlO3. As a consequence, the CuAl2O4 and CeAlO3 lattice parameters increase because of the difference in the ionic radii of Al3+ (0.53 Å), Cu2+ (0.73 Å), and Ce3+ (1.07 Å). Advantages of SCS catalysts in the process of the steam reforming of methanol have been demonstrated. The goal of this research is to create a new catalyst for methanol's conversion into hydrogen-containing fuel mixtures, the production of which, in the future, will be a huge step in the transition to more energy-efficient and environmentally friendly methods of their synthesis. [ABSTRACT FROM AUTHOR]

Multi-principal element alloys (MPEAs) are at the forefront of materials science due to their large variety of compositions, which can yield unexplored properties. Mapping the structure and properties of a compositional MPEA library in a reasonable time can be performed with the help of gradient samples. This type of specimens has already been produced in both bulk and layer forms. However, combinatorial MPEA coatings have not been synthesized by electroplating, although this method has a great potential to deposit a coating on components with complex shapes. In this study, a combinatorial Co-Fe-Ni-Zn coating with the thickness of 4 μm was synthesized by electrodeposition. The material exhibited a well-defined Zn gradient; therefore, the investigation of the effect of Zn concentration on the microstructure and mechanical properties was feasible without the production of an excessively large number of specimens. The Zn concentration was controlled laterally through mass transfer due to the unique geometry of the substrate, and it covered a concentration range of 18–44 at%. The chemical and phase compositions as well as the morphology of the as-processed samples were investigated in multiple locations using X-ray diffraction and scanning electron microscopy. The mechanical performance was characterized by nanoindentation. It was found that for any composition, the structure is face-centered cubic and the lattice constant scaled with the Zn concentration of the deposit. The hardness and the elastic modulus were consistent with values of about 4.5 and 130 GPa, respectively, in the Zn concentration range of 25–44 at%. [ABSTRACT FROM AUTHOR]

Low-dimension materials such as transition metal dichalcogenides (TMDCs) have received extensive research interest and investigation for electronic and optoelectronic applications. Due to their unique widely tunable band structures, they are good candidates for next-generation optoelectronic devices. Particularly, their photoluminescence properties, which are fundamental for optoelectronic applications, are highly sensitive to the nature of the band gap. Monolayer TMDCs in the room temperature range have presented a direct band gap behavior and bright photoluminescence. In this work, we investigate a popular TMDC material WSe2's photoluminescence performance using a Raman spectroscopy laser with temperature dependence. With temperature variation, the lattice constant and the band gap change dramatically, and thus the photoluminescence spectra are changed. By checking the photoluminescence spectra at different temperatures, we are able to reveal the nature of direct-to-indirect band gap in monolayer WSe2. We also implemented density function theory (DFT) simulations to computationally investigate the band gap of WSe2 to provide comprehensive evidence and confirm the experimental results. Our study suggests that monolayer WSe2 is at the transition boundary between the indirect and direct band gap at room temperature. This result provides insights into temperature-dependent optical transition in monolayer WSe2 for quantum control, and is important for cultivating the potential of monolayer WSe2 in thermally tunable optoelectronic devices operating at room temperature. [ABSTRACT FROM AUTHOR]

Two-dimensional silicon (silicene) and germanium (germanene) have attracted special attention from researchers in recent years. At the same time, highly oriented pyrolytic graphite (HOPG) and graphene are some of the promising substrates for growing silicene and germanene. However, to date, the processes occurring during the epitaxial growth of silicon and germanium on the surface of such substrates have been poorly studied. In this work, the epitaxial growth of silicon and germanium is studied directly during the process of the molecular beam epitaxy deposition of material onto the HOPG surface by reflection high-energy electron diffraction (RHEED). In addition, the obtained samples are studied by Raman spectroscopy and scanning electron microscopy. A wide range of deposition temperatures from 100 to 800 °C is considered and temperature intervals are determined for various growth modes of silicon and germanium on HOPG. Conditions for amorphous and polycrystalline growth are distinguished. Diffraction spots corresponding to the lattice constants of silicene and germanene are identified that may indicate the presence of areas of graphene-like 2D phases during epitaxial deposition of silicon and germanium onto the surface of highly oriented pyrolytic graphite. [ABSTRACT FROM AUTHOR]

The structural, elastic, and electronic properties of orthorhombic Cd2SiO4 and Hg2GeO4 were examined under varying pressure conditions using first-principles calculations based on density functional theory employing the Projector Augmented Wave method. The obtained cell parameters at 0 GPa were found to align well with existing experimental data. We delved into the pressure dependence of normalized lattice parameters and elastic constants. In Cd2SiO4, all lattice constants decreased as pressure increased, whereas, in Hg2GeO4, parameters a and b decreased while parameter c increased under pressure. Employing the Hill average method, we calculated the elastic moduli and Poisson's ratio up to 10 GPa, noting an increase with pressure. Evaluation of ductility/brittleness under pressure indicated both compounds remained ductile throughout. We also estimated elastic anisotropy and Debye temperature under varying pressures. Cd2SiO4 and Hg2GeO4 were identified as indirect band gap insulators, with estimated band gaps of 3.34 eV and 2.09 eV, respectively. Interestingly, Cd2SiO4 exhibited a significant increase in band gap with increasing pressure, whereas the band gap of Hg2GeO4 decreased under pressure, revealing distinct structural and electronic responses despite their similar structures. [ABSTRACT FROM AUTHOR]

Aiming to address the vibration noise problems on ships, we constructed a piezoelectric phononic crystal (PC) plate structure model, solved the governing equations of the structure using the partial differential equations module (PDE) in the finite element softwareCOMSOL6.1, and obtained the corresponding energy band structure, transmission curves, and vibration modal diagrams. The application of this method to probe the structural properties of two-dimensional piezoelectric PCs is described in detail. The calculation results obtained using this method were compared with the structures obtained using the traditional plane wave expansion method (PWE) and the finite element method (FE). The results were found to be in perfect agreement, which verified the feasibility of this method. To safely and effectively adjust the bandgap within a reasonable voltage range, this paper explored the order of magnitude of the plate thickness, the influence of the voltage on the bandgap, and the dependence between them. It was found that the smaller the order of magnitude of the plate thickness, the smaller the order of magnitude of the band in which the bandgap was located. The magnitude of the driving voltage that made the bandgap change became smaller accordingly. The new idea of attaching the PC plate to the conventional plate structure to achieve a vibration damping effect is also briefly introduced. Finally, the effects of lattice constant, plate width, and thickness on the bandgap were investigated. [ABSTRACT FROM AUTHOR]

Compact photonic devices that integrate metasurfaces with light sources have been widely studied. However, experimental demonstrations of a higher efficiency of integration are still lacking. To enhance the efficiency of light sources integrated with metasurfaces, we employed a forward design optimization method and index matching between the light source and metasurface substrate to design metagratings. To optimize the overall diffraction efficiency, we manipulated the degrees of freedom in phase, the lattice constants, and the number of unit cells. The same material was utilized for the nanostructures and substrate (homo-metagrating) for index matching, while Si and GaAs materials were used for working at 1550 and 940 nm, respectively. The experimental homo-metagratings operating at 1550 nm and made of Si exhibited an overall average efficiency of 51.3% at diffraction angles of 60.3°. On the other hand, experimental homo-metagratings operating at 940 nm and made of GaAs exhibited an overall average efficiency of 52.4% at diffraction angles of 49.3°. This suggests that the future integration of metagratings with a polarization-specific laser can further enhance the overall diffraction efficiency. [ABSTRACT FROM AUTHOR]

Cu-based ternary oxides with delafossite structure have received considerable attention in recent years for their versatility in a wide range of applications, among which is the possibility to use them in heterostructure solar cells as hole transport layers, due to their promising behavior as p-type conducting oxides. Ab initio calculations have been performed with density functional theory to investigate the role of the trivalent metal within the CuMO2 structure and the dependence of structural and electronic properties with the species (M = Al, Ga, In, Fe, Cr, Co, Sc, Y) occupying the site of the metal. Generalized Gradient Approximation also including a Hubbard term and nonlocal Heyd–Scuseria–Enzerhof screened hybrid functional schemes were tested and their results were compared. Excellent agreement with experimental lattice parameters and measured gaps have been found. The use of hybrid functionals in HSE approximation considerably improves the bandgaps when compared with the experimental results but takes considerable time to converge, hence the need to explore less demanding methodologies. Trends in the geometry as well as in the electronic properties are discussed, and the effect of mixing different metals (CuMxN1−xO2, M, N being the aforementioned elements) in the geometry and electronic properties of these delafossite materials is investigated. Due to the high cost of HSE calculations, especially when supercells are needed to model several x concentrations, statistical models and techniques based on machine learning have also been explored to predict HSE bandgap values from GGA and structural information. [ABSTRACT FROM AUTHOR]

This study explores the influence of micelles on the evolution of MCM−41's pore structure via 24 h hydrothermal treatments in a range of temperatures from 100 °C to 200 °C. MCM−41 was characterized using BET, SAXD, FTIR, TEM, and TG-DSC. The findings demonstrate that with temperature elevation from 100 °C to 160 °C, the micelles undergo expansion, leading to an enhanced lattice constant from 4.50 nm to 4.96 nm and an increase in pore diameter from 3.17 nm to 3.45 nm, while maintaining the structural orderliness of the pore channels. Upon cooling, the reversible contraction of micelles and the strategic addition of water glass contribute to a reduction in pore size. However, at a threshold of 180 °C, the SAXD (100) peak's half-peak width surges by approximately 40% relative to that at 160 °C, illustrating a progressive disruption of the hexagonal configuration of MCM−41. Coupled with elevated silica dissolution at higher temperatures in an alkaline solution, a total disintegration of the ordered pore structure at 200 °C results in a drastic reduction in the specific surface area to 307 m2/g. These results are beneficial to developing structural transformation mechanisms of MCM−41 materials and designing mesoporous materials via temperature modulation innovatively. [ABSTRACT FROM AUTHOR]

The sensing of stress under harsh environmental conditions with high resolution has critical importance for a range of applications including earth's subsurface scanning, geological CO2 storage monitoring, and mineral and resource recovery. Using a first-principles density functional theory (DFT) approach combined with the theoretical modelling of the low-energy Hamiltonian, here, we investigate a novel approach to detect unprecedented levels of pressure by taking advantage of the solid-state electronic spin of nitrogen-vacancy (NV) centers in diamond. We computationally explore the effect of strain on the defect band edges and band gaps by varying the lattice parameters of a diamond supercell hosting a single NV center. A low-energy Hamiltonian is developed that includes the effect of stress on the energy level of a ±1 spin manifold at the ground state. By quantifying the energy level shift and split, we predict pressure sensing of up to 0.3 MPa/ Hz  using the experimentally measured spin dephasing time. We show the superiority of the quantum sensing approach over traditional optical sensing techniques by discussing our results from DFT and theoretical modelling for the frequency shift per unit pressure. Importantly, we propose a quantum manometer that could be useful to measure earth's subsurface vibrations as well as for pressure detection and monitoring in high-temperature superconductivity studies and in material sciences. Our results open avenues for the development of a sensing technology with high sensitivity and resolution under extreme pressure limits that potentially has a wider applicability than the existing pressure sensing technologies. [ABSTRACT FROM AUTHOR]

A novel photonic crystal fiber (PCF) sensor for refractive index detection based on polydimethylsiloxane (PDMS) is presented in this research, as well as designs for single-channel and dual-channel structures for this PDMS-PCF sensor. The proposed structures can be used to develop sensors with biocompatible polymers. The performance of the single-channel PDMS-PCF sensor was studied, and it was found that adjusting parameters such as pore diameter, lattice constant, distance between the D-shaped structure and the fiber core, and the radius of gold nanoparticles can optimize the sensor's performance. The findings indicate that the detection range of the single-channel photonic crystal is 1.21–1.27. The maximum wavelength sensitivity is 10,000 nm/RIU with a resolution of 1 × 10 − 5 RIU, which is gained when the refractive index is set to 1.27. Based on the results of the single-channel PCF, a dual-channel PDMS-PCF sensor is designed. The refractive index detection range of the proposed sensor is 1.2–1.28. The proposed sensor has a maximum wavelength sensitivity of 13,000 nm/RIU and a maximum resolution of 7.69 × 10 − 6 RIU at a refractive index of 1.28. The designed PDMS-PCF holds tremendous potential for applications in the analysis and detection of substances in the human body in the future. [ABSTRACT FROM AUTHOR]

[Carbonatotetraamminecobalt(III)] permanganate monohydrate was synthesized first in the metathesis reaction of [Co(NH3)4CO3]NO3 and NaMnO4 in aqueous solution. Its thermal dehydration at 100 °C resulted in phase-pure [Co(NH3)4CO3]MnO4 (compound 1). Compounds 1 and 2 (i.e., the hydrated form) were studied with IR, far-IR, and low-temperature Raman spectroscopies, and their vibrational modes were assigned. The lattice parameters were determined by powder X-ray diffraction (PXRD) and single crystal X-ray diffraction (SXRD) methods for the triclinic and orthorhombic compounds 1 and 2, respectively. The detailed structure of compound 2 was determined, and the role of hydrogen bonds in the structural motifs was clarified. UV studies on compounds 1 and 2 showed the distortion of the octahedral geometry of the complex cation during dehydration because of the partial loss of the hydrogen bonds between the crystal water and the ligands of the complex cation. The thermal decomposition consists of a solid phase quasi-intramolecular redox reaction between the ammonia ligands and permanganate anions with the formation of ammonia oxidation products (H2O, NO, N2O, and CO2). The solid phase reaction product is amorphous cobalt manganese oxide containing ammonium, carbonate (and nitrate) anions. The temperature-controlled thermal decomposition of compound 2 in toluene at 110 °C showed that one of the decomposition intermediates is ammonium nitrate. The decomposition intermediates are transformed into Co1.5Mn1.5O4 spinel with MnCo2O4 structure upon further heating. Solid compound 2 gave the spinel at 500 °C both in an inert and air atmosphere, whereas the sample pre-treated in toluene at 110 °C without and with the removal of ammonium nitrate by aqueous washing, gave the spinel already at 300 and 400 °C, respectively. The molten NH4NO3 is a medium to start spinel crystallization, but its decomposition stops further crystal growth of the spinel phase. By this procedure, the particle size of the spinel product as low as ~4.0 nm could be achieved for the treatments at 300 and 400 °C, and it increased only to 5.7 nm at 500 °C. The nano-sized mixed cobalt manganese oxides are potential candidates as Fischer-Tropsch catalysts. [ABSTRACT FROM AUTHOR]

In the quest to enhance the mechanical properties of CuP alloys, particularly focusing on the Cu3P phase, this study introduces a comprehensive investigation into the effects of various alloying elements on the alloy's performance. In this paper, the first principle of density universal function theory and the projection-enhanced wave method under VASP 5.4.4 software are used to recalculate the lattice constants, evaluate the lattice stability, and explore the mechanical properties of selected doped elements such as In, Si, V, Al, Bi, Nb, Sc, Ta, Ti, Y and Zr, including shear, stiffness, compression, and plasticity. The investigation reveals that strategic doping with In and Si significantly enhances shear resistance and stiffness, while V addition notably augments compressive resistance. Furthermore, incorporating Al, Bi, Nb, Sc, Ta, Ti, V, Y, and Zr has substantially improved plasticity, indicating a broad spectrum of mechanical enhancement through precise alloying. Crucially, the validation of our computational models is demonstrated through hardness experiments on Si and Sn-doped specimens, corroborating the theoretical predictions. Additionally, a meticulous analysis of the states' density further confirms our computational approach's accuracy and reliability. This study highlights the potential of targeted alloying to tailor the mechanical properties of Cu3P alloys and establishes a robust theoretical framework for predicting the effects of doping in metallic alloys. The findings presented herein offer valuable insights and a novel perspective on material design and optimization, marking a significant stride toward developing advanced materials with customized mechanical properties. [ABSTRACT FROM AUTHOR]

InAs quantum wells (QWs) are promising material systems due to their small effective mass, narrow bandgap, strong spin–orbit coupling, large g-factor, and transparent interface to superconductors. Therefore, they are promising candidates for the implementation of topological superconducting states. Despite this potential, the growth of InAs QWs with high crystal quality and well-controlled morphology remains challenging. Adding an overshoot layer at the end of the metamorphic buffer layer, i.e., a layer with a slightly larger lattice constant than the active region of the device, helps to overcome the residual strain and provides optimally relaxed lattice parameters for the QW. In this work, we systematically investigated the influence of overshoot layer thickness on the morphological, structural, strain, and transport properties of undoped InAs QWs on GaAs(100) substrates. Transmission electron microscopy reveals that the metamorphic buffer layer, which includes the overshoot layer, provides a misfit dislocation-free InAs QW active region. Moreover, the residual strain in the active region is compressive in the sample with a 200 nm-thick overshoot layer but tensile in samples with an overshoot layer thicker than 200 nm, and it saturates to a constant value for overshoot layer thicknesses above 350 nm. We found that electron mobility does not depend on the crystallographic directions. A maximum electron mobility of 6.07 × 105 cm2/Vs at 2.6 K with a carrier concentration of 2.31 × 1011 cm−2 in the sample with a 400 nm-thick overshoot layer has been obtained. [ABSTRACT FROM AUTHOR]

Margaritasite is a mineral compound discovered in the early 1980s in Chihuahua, Mexico. It is a natural cesium uranyl vanadate found only, so far, in the Margaritas mine of the Peña Blanca highlands. In this work, a thorough characterization of the aforementioned mineral is presented. The portfolio of the techniques employed includes high-resolution X-ray diffraction, scanning electron microscopy with energy dispersive X-ray spectroscopy, transmission electron microscopy in selected area electron diffraction (SAED) mode, and X-ray absorption spectroscopy (XAS). After extensive data analysis and modeling, new information on the mineral has been retrieved. Its phase composition is margaritasite–carnotite: a solid solution of cesium and potassium uranyl vanadate [(Cs,K)2(UO2)2(VO4)2·nH2O], and margaritasite, which is practically pure cesium uranyl vanadate [Cs2(UO2)2(VO4)2·nH2O]. The crystal structure of both components presents the space group P 1 21/c 1. Yet, each phase has similar, but appreciably different, lattice parameters. The mineral has a lamellar tabular and prismatic morphology. SAED patterns confirm the crystal structure of margaritasite. XAS spectra of Cs, V, and U confirm the elemental composition, oxidation states, and interatomic distances of this structure. These findings are consistent with the presence of cesium in this unique mineral from the paragenesis point of view. [ABSTRACT FROM AUTHOR]

With the rising demand for the transmission of large amounts of information over long distances, the development of integrated light circuits is the key to improving this technology, and silicon photonics have been developed with low absorption in the near-infrared range and with sophisticated fabrication techniques. To build devices that work in different functionalities, photonic crystals are one of the most used structures due to their ability to manipulate light. The investigation of photonic crystals requires the calculation of photonic band structures and is usually time-consuming work. To reduce the time spent on calculations, a trained ANN is introduced in this study to directly predict the band structures using only a minimal amount of pre-calculated band structure data. A well-used 1-D fishbone-like photonic crystal in the form of a nanobeam is used as the training target, and the influence of adjusting the geometric parameters is discussed, especially the lattice constant and the thickness of the nanobeam. To train the ANN with very few band structures, each of the mode points in the band structure is considered as a single datapoint to increase the amount of training data. The datasets are composed of various raw band structure data. The optimized ANN is introduced at the end of this manuscript. [ABSTRACT FROM AUTHOR]

This work presents the densification of Co-based alloy powders by a spark plasma sintering process. The densification process was carried out at a temperature range of 800 °C to 1100 °C in order to obtain sintered coupons and study their microstructure and mechanical properties. The shrinkage behaviour of the sintered coupons was studied, and an optimal densification temperature was defined. The microstructural analysis showed a reduction in porosity with temperature increment along with the development of a fine microstructure comprised of cobalt-molybdenum-chromium-silicon-based intermetallic laves phases, which are dispersed in a softer cobalt-based alloy matrix. X-diffraction analysis showed that these crystalline phases were well-dispersed, with a lattice parameter corresponding to a hexagonal system. The obtained high Vickers hardness values were attributed to the preservation of a fine microstructure and to the precipitation of Co-Mo phases. Three-point bending tests were performed in order to identify the strain path concerning the densification of the sintered coupons. [ABSTRACT FROM AUTHOR]

Hydrated H-Apophyllite (HH-Apo) and H-carletonite (H-Car) were synthesized at 0 °C by leaching an apophyllite and a carletonite single crystal in a large surplus of 1.2 molar hydrochloric acid. The XRD powder patterns of HH-Apo and H-Car were indexed with space group symmetries of P4/ncc and I4/mcm and lattice parameters of a = 8.4872(2) Å, c = 16.8684(8) Å and a = 13.8972(3) Å, c = 20.4677(21) Å, respectively. The crystal structures were solved based on model building of the structures of the precursors and a physico-chemical characterization. Rietveld structure refinements confirmed the structure models. HH-Apo and H-Car are among the very few crystalline silicic acids whose structures have been determined and confirmed based on a structure refinement. The structure of HH-Apo contains thin silicate monolayers that can be regarded as constructed by rings of interconnected [SiO3OH] tetrahedra which form a puckered silicate layer. A sheet of water molecules is intercalated between the silicate layers. There are no direct hydrogen bonds between the silanol groups, but there are hydrogen bonds of different strengths between the terminal O atoms of the silicate layers and the intercalated water molecules. The 1H MAS NMR spectrum presents a strong signal at 4.9 ppm related to the aforementioned bonds and interactions between the water molecules, as well as a small signal at 22.5 ppm corresponding to an extremely strong hydrogen bond with d(O...O) ≈ 2.2 Å. The structure of H-Car is free of structural water and consists exclusively of microporous silicate double-layers with 4-connected [SiO4] and 3-connected [SiO3OH] tetrahedra in a ratio of 1:1 and a thickness of 9.2 Å. Neighboring layers are connected to each other by medium–strong hydrogen bonds with O...O distances of 2.56 Å. The structure of HH-Apo decays within several hours while H-Car is stable. A topotactic condensation reaction applied to H-Car forms an irregularly condensed silicate which still contains the layers in a distorted form as building blocks. [ABSTRACT FROM AUTHOR]

Two novel energetic anti-perovskite compounds with the chemical formula (N2H5)3X[B12H12] · H2O, where X− is either [NO3]− or [ClO4]−, were successfully synthesized. Both dodecahydro-closo-dodecaborates crystallize orthorhombically in the space group Cmc21, exhibiting relatively similar lattice parameters ((N2H5)3[NO3][B12H12] · H2O: a = 915.94(5), b = 1817.45(9), c = 952.67(5) pm, (N2H5)3[ClO4][B12H12] · H2O: a = 1040.51(6), b = 1757.68(9), c = 942.34(5) pm both for Z = 4). Their synthesis involved a two-step process: first, Cs2[B12H12] passed through a cation exchange column to yield the acidic form of the dodecahydro-closo-dodecaborate, (H3O)2[B12H12]. This aqueous solution was subsequently neutralized with hydrazinium hydroxide and mixed with the corresponding water-dissolved hydrazinium salt (nitrate or perchlorate). Characterization of the obtained crystals was performed by single-crystal X-ray diffraction and Raman spectroscopy as well as thermal analyses (TG-DTA and DSC). The crystal structure determinations revealed that both compounds adopt a hexagonal anti-perovskite structure, distorted by the presence of water molecules. These compounds containing oxidizing oxoanions demonstrate a remarkable ability to release large amounts of energy (almost 2100 J/g) upon thermal decomposition. [ABSTRACT FROM AUTHOR]

The study explored the graphitization of wood through two distinct methods: a high-temperature approach at 2400 °C and a low-temperature technique at 1400 °C using a catalyst. The graphitization properties were assessed by conducting thermal experiments at various temperatures (1100 °C, 1400 °C, 1800 °C, 2000 °C, and 2400 °C), both with and without a catalyst. The development of graphite lattices was quantitatively analyzed using an array of techniques: X-ray diffractometer (XRD), Raman spectroscopy, high-resolution transmission electron microscopy (HR-TEM), and Fourier transform infrared spectroscopy (FTIR). The XRD analysis highlighted temperature-dependent changes in lattice parameters (d002, La, and Lc), while Raman spectroscopy tracked alterations in the D to G peak ratio (D/G) with temperature. An increase in temperature is correlated with a rise in the number of graphene layers and the degree of graphitization. Notably, the process of graphite lattice formation varied across the experimental temperature spectrum. The use of a catalyst resulted in a reduced d002 spacing, signifying an enhanced degree of graphitization. Moreover, the catalyst promoted a consistent and smooth graphitization process throughout the heating stages. In contrast, graphitization without a catalyst occurred at higher temperatures, specifically between 1800 °C and 2000 °C, with the d002 value stabilizing around 0.338 nm. The catalyst proved instrumental in transforming the initial structure into well-ordered graphite at lower temperatures. This investigation underscores the potential and benefits of employing a catalyst to generate high-quality graphite from wood at reduced temperatures, paving the way for sustainable and economically viable applications of this material. [ABSTRACT FROM AUTHOR]

Lightweight structural materials are required to increase the mobility of fission batteries. The materials must feature a robust combination of mechanical properties to demonstrate structural resilience. The primary objective of this project is to produce lightweight structural materials whose strength-to-weight ratios exceed those of the current widely used structural materials such as 316L stainless steels (316L SS). To achieve this, advanced modeling and simulation tools were employed to design lattice structures with different lattice parameters and different lattice types. A process was successfully developed for transforming lattice-structures models into Multiphysics Object Oriented Simulation Environment (MOOSE) inputs. Finite element modeling (FEM) was used to simulate the uniaxial tensile testing of the lattice-structured parts to investigate the stress distribution at a given displacement. The preliminary results showed that the lattice-structured sample displayed a lower Young's modulus in comparison with the solid material and that the unit cell size of the lattice had a minimal effect. The novelty here is to apply up-front modeling to determine the best structure for the application before actually producing the sample. The approach of using modeling as a guiding tool for preliminary material design can significantly save time and cost for material development. [ABSTRACT FROM AUTHOR]