Phase Structure Research Articles

Investigating the thermal-chemical-mechanical coupling effects on the cracking behavior of machine gun barrel: Microstructural insights

The presence of severe cracks at the inner bore of the gun barrel accelerates the erosion failure, whereas the evolution and failure mechanism of crack tips under the thermal-chemical-mechanical coupling effects needs further investigation. Herein, the elemental distribution, phase structure, and strain surrounding the perpendicular and circumferential cracks in a failed gun barrel were investigated in detail by utilizing scanning electron microscopy (SEM), transmission Kikuchi diffraction (TKD), and transmission electron microscopy (TEM). Results indicated that the perpendicular crack was covered by double continuous layers composed of inner FeO oxides and outer Fe0.96S sulfides. Notably, a high-density precipitation of FeO oxides together with severe lattice distortion and localized amorphization was observed at the crack tip, accelerating the growth of the cracks. For the circumferential crack, the presence of fine recrystallized grains alongside coarsened M23C6 carbides was observed at the crack tip. There was a high level of strain concentration along high-angle grain boundaries at the forefront of the circumferential crack tip, resulting in the cracking along grain boundaries. Furthermore, the models for propagation of perpendicular and circumferential cracks under the thermal-chemical-mechanical coupling effects were proposed respectively.

Fabrication of ZnIn2S4/CeO2 S-scheme heterojuntion for the enhanced removal of tetracycline under visible light irradiation

A series of S-scheme ZnIn2S4/x-CeO2 heterojunction were designed and fabricated through in-situ precipitation and hydrothermal method. XRD, SEM, TEM, EDX, XPS, UV-vis DRS and adsorption-photocatalytic techniques were employed to investigate its crystal phase structure, morphology, size, elemental composition, photo-response property and elimination ability for tetracycline. XRD analysis revealed CeO2 and ZnIn2S4 in ZnIn2S4/x-CeO2 sample presented cubic and hexagonal phase structure, respectively. SEM and TEM images indicated that CeO2 particles with irregular-shaped of around 20nm were attached on the smooth surface of ZnIn2S4 microparticles with ca. 4 μm. All the as-synthesized ZnIn2S4/x-CeO2 samples could harvest more visible-light and the absorption edges were red-shifted in comparison with pure CeO2. ZnIn2S4/0.3-CeO2 sample exhibited remarkably enhanced photocatalytic performance and its removal efficiency for tetracycline reached 87.29% within 100min. The detailed experimental and DFT calculation indicated that the enhanced photocatalytic property was mainly ascribed to the synergistic effect of wide light-response range, suitable band position and successful fabrication of S-scheme heterostructure, which was in favor of rapid transfer and available separation of photo-generated e-/h+ pairs. The scavenger experiments and the ESR data revealed that the •O2– and h+ active species played the dominant role in tetracycline removal over ZnIn2S4/0.3-CeO2 system. In addition, the as-synthesized ZnIn2S4/0.3-CeO2 samples had excellent stability and the removal efficiency still reached 70.73% after being repeatedly used for 4 times. Furthermore, the possible enhanced photocatalytic mechanism over ZnIn2S4/x-CeO2 was proposed to get a better understanding of photocatalytic process. This work provided the guidance to fabricate CeO2-based heterojunction with promising prospect for the efficient elimination of antibiotic residues from wastewater.

Nanosilica-enhanced geopolymer cementitious materials: Mechanistic insights from experimental and computational simulations

To mitigate the pollution associated with municipal solid waste incineration fly ash (MSW-IFA), solidification/stabilization (S/S) techniques have garnered considerable attention. This study systematically investigates the modification effects of nanosilica (NS) on the properties of geopolymer functional cementitious materials (GFCM) derived from waste fly ash. By integrating experimental data with simulation-based calculations, the influence of NS on the macroscopic properties and microstructure of GFCM, including mechanical performance, heavy metal immobilization mechanisms, and hydration processes, was examined. The results indicate that NS enhances mineral phase and pore structure through pozzolanic and filling effects, promoting additional C-S-H gel formation and pore filling, which significantly accelerates the hydration process and improves mechanical properties. Furthermore, NS increases the proportion of heavy metals in a stable state, thereby reducing their leaching potential. Density functional theory (DFT) calculations further revealed that NS's modification effects primarily occur via filling, nucleation, and pozzolanic activity, which supported the construction of a geopolymer reaction network. This study offers a validated approach for advancing the understanding of NS modification mechanisms, the development of geopolymer reaction networks, and the mechanisms governing heavy metal S/S.

Influence of crystalline phase structure of rare earth oxides on active oxygen and basic sites

Herein, the effects of crystalline phase structures of rare earth oxides on active oxygen and basic sites were investigated. The fluorite structure shows the best lattice oxygen mobility and redox properties due to its open structure and weakest Ln-O bond strength. For Pr6O11 and Tb4O7, the presence of polyvalent cation states further enhances these properties. Based on the basicity and number of basic sites, the surfaces of A-type, B-type, and C-type lanthanide sesquioxides facilitate the generation of chemisorbed oxygen species in the following order: A-type >B-type >C-type. Furthermore, the basicity and amount of chemisorbed oxygen species are dependent on the electronegativity of rare earth elements, which decreases gradually from La to Lu. In rare earth oxides, electrons are less biased toward oxygen, the basicity of lattice oxygen decreases, and fewer electrons are produced for gaseous oxygen activation and chemisorbed oxygen generation.

Higher-derivative four-dimensional sine-Gordon model

The phase structure of a higher derivative sine-Gordon model in four dimensions is analysed. It is shown that the inclusion of a relevant two-derivative term in the action significantly modifies some of the results obtained by neglecting this operator, and the final picture is substantially different from the one describing the phase diagram associated with the two-dimensional Berezinskii-Kosterlitz–Thouless (BKT) transition. The study is carried out with the help of the Renormalization Group (RG) flow equations, determined for a set of three parameters, and numerically solved both for a truncated series expansion approximation, and for the complete set of equations. In both cases, a continuous line of fixed points, terminating at a particular point presenting universal properties, is found, together with a manifold that separates two phases, roughly characterized by the sign of the coupling z˜k associated with this newly included operator. While the phase corresponding to z˜k>0 shows some pathologies, the one with z˜k<0 has a well-behaved infrared limit, where the system reduces to a Gaussian-like model. We also briefly comment about the possibility that our model could capture some of the qualitative features of the ultraviolet (UV) critical manifold of conformally reduced gravity.

The structural, elastic, optoelectronic properties and hydrogen storage capability of lead-free hydrides XZrH3 (X: Mg/Ca/Sr/Ba) for hydrogen storage application: A DFT study

Perovskite hydrides are promising materials for hydrogen capacity application to achieve the US DOE on-board criteria. We have investigated novel perovskite hydrides XZrH3 (X: Mg/Ca/Sr/Ba) for H2 storage and transportation applications. In this study we investigates the physical properties of XZrH3 light materials for solid-state hydrogen storage application by incorporating the DFT framework with the CASTEP code. We have theoretically examined the structural, mechanical, electronic, optical, and hydrogen storage properties of these materials. The selected compounds were fully relaxed and optimized in the cubic phase space group Pm-3 m. Structural phase stability was confirmed through thermodynamic, and mechanical analyses. Mechanical properties, evaluated based on Poisson’s ratio, the Puagh’s ratio, and Cauchy pressure, indicate the ductile behavior with a preference for ionic bonding. The electronic structure analysis reveals the metallic behavior of these materials. Optical calculations were also performed to provide additional insights into the physical properties of H2 compounds. The gravimetric hydrogen storage capacities were calculated as 2.55, 2.25, 1.66, and 1.31 wt% for MgZrH3, CaZrH3, SrZrH3, And BaZrH3 hydrides respectively. The identified properties of XZrH3 suggest that these materials could significantly enhance hydrogen storage systems, with potential integration into existing energy technologies, offering a pathway toward more efficient and sustainable hydrogen-based solutions.

Synthesis and Characterization of the Electrical and Energy Storage Properties of New Barium Titanate - Europium Titanate Solid Solution

In the present work, the investigation of the structural, dielectric, ferroelectric and energy storage properties of polycrystalline samples of (1-x)BaTiO3 – xEuTiO3 (BT-ET) solid solution materials prepared by conventional solid-state reaction method has been carried out. X-ray diffraction analyses have revealed the formation of a single-phase tetragonal structure with the P4mm space group. Furthermore, the temperature dependence of the dielectric constants marked the presence of the following sequence of structural phase transitions, namely from rhombohedral to orthorhombic, from orthorhombic to tetragonal and from tetragonal to cubic phase transitions with the increase of temperature. A diffuse phase transition has been observed from the dielectric permittivity peak and has been analyzed using the modified Curie-Weiss law and the degree of diffuseness is found to be in the range of 1.16 - 1.76 due to the existence of different states of polarization. A phase diagram has been established based on the temperature-dependent dielectric permittivity studies. The room temperature ferroelectric properties point to a coercive field larger than that of BaTiO3 ceramics. Broad dielectric peaks associated with diffuse phase transition appear in a wide temperature range (40 - 100 °C) with the highest dielectric permittivity ε’ = 6498 found in the x = 0.05 ceramics. Moreover, an improved energy storage performance is obtained in the 0.95BaTiO3-0.05EuTiO3 ceramic with a recoverable energy density of Wrec = 0.797 J/cm3, coupled with an efficiency η = 73% at 170 kV/cm and the highest storage energy density of Wst = 1.571 J/cm3 is obtained for 0.90BaTiO3-0.10EuTiO3, which is superior to other lead-free BT-based ceramics. All these features demonstrate that the BT-ET ceramics can be widely used in energy storage applications and also in high-temperature multilayer capacitors for automotive, aerospace and related industries.

Piaget as Metamodernist

The emerging discourse on metamodernism as an answer to the aporia of postmodernism seems to crystalize more and more into coherent and compelling configurations. Different and to some extent divergent conceptions of metamodernism—such as aesthetic sensibility, structure of feeling, cultural phase, political movement, and philosophical paradigm—have been considered by some to be expressions of a common underlying generative structure: that is, a worldview structure or developmental stage of cultural evolution. In this contribution, I will argue that developmentalism is indeed inherent in metamodern thought and that Piaget’s research program of genetic epistemology presents an early exploration of what might be called the metamodern condition. I will outline how the Piagetian project anticipates the principal themes now associated with metamodernism, such as an overcoming of relativism and particularism; a developmental view on ontology, epistemology, and ethics; a reconciliation of facts and values; a normative perspective on knowledge and validity; a relational view on subject/object and subject/subject interaction; a dialectical thinking that synthesizes opposing views; a reconstruction of developmental principles and construction laws; a depth-hermeneutic interpretation of cultural artifacts; an attitude of sincerity and hopefulness; a commitment for a political mission; a spirituality without religion; and, perhaps most significantly, a return of metanarratives.

Effect of ultrasonic shot peening on microstructure and properties of Cu-Ti alloy

Abstract Modified surface layers with refined grain size and high microhardness characteristics were prepared on Cu-Ti alloy using ultrasonic shot peening (USP) by controlling the shot diameter. The phase structure and organization morphology of the modified layer were analyzed using x-ray diffraction (XRD), optical microscopy (OM) and scanning electron microscope (SEM). The microhardness, wear resistance and corrosion resistance were systematically characterized. The results showed that the comprehensive surface properties of the sample was optimized at a shot diameter of 3.0 mm. The average grain size was refined to 12.4 nm under the high-frequency impact of steel balls. Owing to the grain refinement and work hardening, the surface microhardness, wear resistance and corrosion resistance of the sample was significantly improved. Among these, the surface microhardness of the sample was enhanced from 257.68 HV0.1 to 313.51 HV0.1, the volume wear rate was decreased from 0.3305 um2 N−1 to 0.1707 um2 N−1, and the self-corrosion current density was also decreased from 1.658 × e−5 mA μm−2 to 4.053 × e−6 mA μm−2. It is proved that USP is one of the effective methods for preparing Cu-Ti alloys with excellent surface properties.

Impact of the Lead‐Free Crystal Matrix 0.94NBaTiO3‐0.06SrTiO3 on the Photoluminescence Properties of Eu+3

The investigation reveals that the crystal field environment induces photoluminescence in Eu3+. These synthesized materials hold promise for a wide array of commercial applications, particularly in the light emitting diode industry, representing a significant advancement for the current generation of technology. The lead‐free electroceramics 0.94NB1−xEuxTiO3‐0.06SrTiO3 (x = 0 and x = 0.1) are fabricated using the conventional solid‐state reaction technique. Within these ceramics, both rhombohedral (R3c) and tetragonal (P4mm) structural phases coexist. The structural conformation and fluctuations in average grain size indicate the successful substitution of Eu3+ in 0.94NB1−xTiO3‐0.06SrTiO3 (x = 0). The incorporation of Eu3+ ions into the host matrix induces a long‐range ferroelectric state, marked by a rhombohedral (R3c) distortion, alongside enhanced tetragonal (P4mm) features. This structural modification results from the interaction between the Eu3+ ions and the host lattice, which fosters the emergence of a ferroelectric polarization. The coexistence of rhombohedral and tetragonal symmetries suggests a complex interplay of phases that collectively enhance the material's ferroelectric properties, potentially offering new avenues for applications in electronic and optical devices. Notably, compared to 0.94NB1−xEuxTiO3‐0.06SrTiO3 with (x = 0), the coercive field (Ec) significantly improves, while remanent polarization decreases in the presence of Eu3+. The domain orientation, particularly in Stage‐C, demonstrates a pronounced scaling behavior, which can be attributed to the crystal field surrounding the Eu3+ ions. This interaction influences the material's domain dynamics, enhancing its electromechanical properties. As a result, both of these lead‐free ceramics exhibit considerable potential for future electroceramic applications, offering a promising alternative in environmentally sustainable technologies.

Strain-Induced Antiferroelectric-Ferroelectric-Antiferroelectric Phase Transitions in Epitaxial LaTaO4 Films.

We employed first-principles to delve into the strain-induced structural phase transitions in epitaxial LaTaO4 films. The ground state of bulk LaTaO4 adopts a monoclinic antiferroelectric phase, characterized by the antiphase rotation of two adjacent oxygen octahedra layers. Under epitaxial tensile strain, LaTaO4 thin films undergo a consecutive phase transition, namely, antiferroelectric-ferroelectric-antiferroelectric phase transitions. The ferroelectricity in the orthorhombic phase under tensile strain originates from the in-phase rotation of two adjacent oxygen octahedra layers, in contrast to the case of perovskite systems, in which octahedra rotation suppresses the conventional proper ferroelectricity. With spin-orbit coupling effects, a pronounced Rashba effect at the Brillouin zone center naturally leads to the formation of opposite directions of spin texture. Moreover, the tensile strain also synergistically enhances the corresponding Rashba parameters. Our findings may provide novel insights for controlling oxygen octahedra rotation to achieve control over the ferroelectricity and Rashba effect, which holds promising implications for applications in electronics and spintronics.

Active learning-based automated construction of Hamiltonian for structural phase transitions: a case study on BaTiO3

The effective Hamiltonians have been widely applied to simulate the phase transitions in polarizable materials, with coefficients obtained by fitting to accurate first-principles calculations. However, it is tedious to generate distorted structures with symmetry constraints, in particular when high-ordered terms are considered. In this work, we implement and apply a Bayesian optimization-based approach to sample potential energy surfaces, automating the effective Hamiltonian construction by selecting distorted structures via active learning. Taking BaTiO3(BTO) as an example, we demonstrate that the effective Hamiltonian can be obtained using fewer than 30 distorted structures. Follow-up Monte Carlo simulations can reproduce the structural phase transition temperatures of BTO, comparable to experimental values with an error<10%. Our approach can be straightforwardly applied on other polarizable materials and paves the way for quantitative atomistic modelling of diffusionless phase transitions.

Data-driven design of novel lightweight refractory high-entropy alloys with superb hardness and corrosion resistance

AbstractLightweight refractory high-entropy alloys (LW-RHEAs) hold significant potential in the fields of aviation, aerospace, and nuclear energy due to their low density, high strength, high hardness, and corrosion resistance. However, the enormous composition space has severely hindered the development of novel LW-RHEAs with excellent comprehensive performance. In this paper, an machine learning (ML)-based alloy design strategy combined with a multi-objective optimization method was proposed and applied for a rational design of Al-Nb-Ti-V-Zr-Cr-Mo-Hf LW-RHEAs. The quantitative relation of “composition-structure-property” was first established by ML modeling. Then, feature analysis reveals that Cr content greater than 12 at.% is a key criterion for alloys with high corrosion resistance. The phase structure, density, melting point, hardness and corrosion resistance of the alloys were screened layer by layer, and finally, three LW-RHEAs with superb hard and corrosion resistance were successfully designed. Key experimental validation indicates that three target alloys have densities around 6.5 g/cm3, and all alloys are disordered bcc_A2 single-phase with the highest hardness of 593 HV and the largest pitting potential of 2.5 VSCE, which far exceeds all the literature reports. The successful demonstration in this paper clearly demonstrates that the present design strategy driven by the ML technique should be generally applicable to other RHEA systems.

From Gas to Solution: The Changing Neutral Structure of Proline upon Solvation.

Liquid-jet photoelectron spectroscopy (LJ-PES) and electronic-structure theory were employed to investigate the chemical and structural properties of the amino acid l-proline in aqueous solution for its three ionized states (protonated, zwitterionic, and deprotonated). This is the first PES study of this amino acid in its biologically relevant environment. Proline's structure in the aqueous phase under neutral conditions is zwitterionic, distinctly different from the nonionic neutral form in the gas phase. By analyzing the carbon 1s and nitrogen 1s core levels as well as the valence spectra of aqueous-phase proline, we found that the electronic structure is dominated by the protonation state of each constituent molecular site (the carboxyl and amine groups) with small yet noticeable interference across the molecule. The site-specific nature of the core-level spectra enables the probing of individual molecular constituents. The valence photoelectron spectra are more difficult to interpret because of the overlapping signals of proline with the solvent and pH-adjusting agents (HCl and NaOH). Yet, we are able to reveal subtle effects of specific (hydrogen-bonding) interaction with the solvent on the electronic structure. We also demonstrate that the relevant conformational space is much smaller for aqueous-phase proline than for its gas-phase analogue. This study suggests that caution must be taken when comparing photoelectron spectra for gaseous- and aqueous-phase molecules, particularly if those molecules are readily protonated/deprotonated in solution.

Pattern formations and their active manipulation in a Rydberg noisy-dressed Bose-Einstein condensate.

We investigate the formation and manipulation of spatial patterns and their structural phase transitions by examining the effects of laser linewidth on the dynamics of Rydberg noise-dressed Bose-Einstein condensates (RnD BECs). We discover that the homogeneous matter wave can transition into various types of self-organized patterns, which are manipulated by tuning the laser linewidth, control field intensity, and atomic density. Remarkably, the system exhibits stable nonlocal matter-wave solitons, vortices, and soliton molecules under specific laser linewidths.

Structural Transition Analysis of Bilayer Black Phosphorus under High Pressure via Ultralow-Frequency Raman Spectroscopy.

The unique anisotropic electron-photon and electron-phonon interactions of black phosphorus (BP) set it apart from other isotropic 2D materials. These anisotropic properties can be adjusted by varying the stacking thickness and sequence as well as by applying external pressure and strain. In contrast to multilayer or bulk BP, the effects of pressure on bilayer BP are still not fully elucidated. This study presents experimental evidence that explores the high-pressure response (0-20 GPa) of bilayer BP within the extreme low Raman shift region (5-150 cm-1), aiming at verifying structural phase transitions and stacking sequence variations. Notably, phase transitions were observed at ∼7 GPa for the orthorhombic to rhombohedral transition and at ∼14-16 GPa for a further transition to a simple cubic structure. The effects of pressure on bilayer BP with three distinct stacking sequences (AA, AB, and AC) were analyzed using angular-resolved polarized Raman spectroscopy (ARPR). The recovery of all characteristic Raman modes after the application of pressure substantiates the reversibility of the structural phase transitions in bilayer BP across all three stacking sequences. However, significant alterations in the stacking sequences were observed before and after the application of hydrostatic pressure. Specifically, AA and AC stacking sequences showed a tendency to relax into an optimized interlayer AB stacking structure upon the release of pressure from 20 to 0 GPa. This observed change in the stacking sequences of bilayer BP under pressure is detected for the first time in this work. The pressure-induced modifications in the stacking sequences, and consequently in the anisotropic properties of bilayer BP, highlight its potential as a promising material for pressure- (or strain-) sensitive optoelectronic nanodevices. Additionally, this study offers novel insights into the analysis of anisotropic interlayer interactions in other van der Waals-stacked 2D materials.

Bonding states underpinning structural transitions in IrTe2 observed with micro-ARPES

Competing interactions in low-dimensional materials can produce nearly degenerate electronic and structural phases. We investigate structural phase transitions in layered IrTe2 for which a number of potential transition mechanisms have been postulated. The spatial coexistence of multiple phases on the micron scale has prevented a detailed analysis of the electronic structure. By exploiting micro-angle-resolved photoemission spectroscopy obtained with synchrotron radiation we extract the electronic structure of the multiple structural phases in IrTe2 in order to address the mechanism underlying the phase transitions. We find direct evidence of lowered energy states that appear in the low-temperature phases, states previously predicted by calculations and extended here. Our results validate a proposed scenario of bonding and antibonding states as the driver of the phase transitions. Published by the American Physical Society 2024

Multifunctional Near-Infrared Luminescence Performance of Nd3+ Doped SrSnO3 Phosphor

The phosphors with persistent luminescence in the NIR (near-infrared) region and the NIR-to-NIR Stokes luminescence properties have received considerable attention owing to their inclusive application prospects in the in vivo imaging field. In this paper, Nd3+ doped SrSnO3 phosphors with remarkable NIR emission performance were prepared using a high temperature solid state reaction method; the phase structure, morphology, and luminescence properties were discussed systematically. The SrSnO3 host exhibits broadband NIR emission (800–1300 nm) with absorptions in the near ultraviolet region. Nd3+ ions emerge excellent NIR-to-NIR Stokes luminescence under 808 nm laser excitation, with maximum emission at around ~1068 nm. The concentration-dependent luminescence properties, temperature dependent emission, and the luminescence decay curves of Nd3+ in the SrSnO3 host were also studied. The Nd3+ doped SrSnO3 phosphors exhibit exceptional thermal stability; the integrated emission intensity can retain approximately 66% at 423 K compared to room temperature. Most importantly, NIR persistent luminescence also can be observed for the SrSnO3:Nd3+ samples, which is in the first and second biological windows. A possible mechanism was proposed for the persistent NIR luminescence of Nd3+ based on the thermo-luminescence spectra. Consequently, the exciting results indicate that multifunctional NIR luminescence has been successfully realized in the SrSnO3:Nd3+ phosphors.

Low-overhead quantum computing with the color code

Fault-tolerant quantum computation demands significant resources: large numbers of physical qubits must be checked for errors repeatedly to protect quantum data as logic gates are implemented in the presence of noise. We demonstrate that an approach based on the color code can lead to considerable reductions in the resource overheads compared with conventional methods, while remaining compatible with a two-dimensional layout. We propose a lattice surgery scheme that exploits the rich structure of the color-code phase to perform arbitrary pairs of commuting logical Pauli measurements in parallel while keeping the space cost low. Compared to lattice surgery schemes based on the surface code with the same code distance, and assuming the same amount of time is needed to complete a round of syndrome measurements, our approach yields about a 3× improvement in the space-time overhead, obtained from a combination of a 1.5× improvement in spatial overhead together with a 2× speedup due to the parallelization of commuting logical measurements. Even when taking into account the color code's lower error threshold using current decoders, the overhead is reduced by 10% at a physical error rate of 10−3 and by 50% at 10−4. Published by the American Physical Society 2024

Robustness of quantum correlation in quantum energy teleportation

In this article, we explore a feedback-control protocol in different quantum field theories (QFTs) to study the quantum correlation in nonunitary evolution of quantum systems. Traditional studies on QFTs focus on quantum entanglement of pure states under the unitary evolution, however, we examine quantum correlation in mixed states using quantum energy teleportation (QET), which is an energy transfer protocol by utilizing ground state entanglement, and introduce quantum discord as a measure. QET involves a midcircuit measurement, which disrupts pure state entanglement. Despite this, our analysis demonstrates that quantum discord maintains the correlation throughout the QET process. We conducted numerical analyses with benchmark models including the Nambu-Jona-Lasinio (NJL) model, revealing that quantum discord consistently acts as an order parameter for phase transitions. The model is extended in a way that it has both the chiral chemical potential and the chemical potential, which are useful to study the phase structures mimicking the chiral imbalance between left- and right- quarks coupled to the chirality density operator. In all cases we studied, the quantum discord behaved as an order parameter of the phase transition. Published by the American Physical Society 2024