Search Results (97)

Inspired by the active site of methane monooxygenase, we designed a Cu₂O cluster anchored in the six-membered nitrogen cavity of a C₂N monolayer (Cu₂O@C₂N) as a stable and efficient enzyme-like catalyst. Density functional theory (DFT) calculations reveal that the bridged Cu-O-Cu structure within C₂N exhibits strong electronic coupling, which is favorable for methanol formation. Two competing mechanisms—the concerted and radical-rebound pathways—were systematically investigated, with the former being energetically preferred due to lower energy barriers and more stable intermediate states. Furthermore, strain engineering was employed to tune the geometric and electronic structure of the Cu-O-Cu site. Biaxial strain modulates the Cu-O-Cu bond angle, adsorption properties, and d-band center alignment, thereby selectively enhancing the concerted pathway. A volcano-like trend was observed between the applied strain and the methanol formation barrier, with 1% tensile strain yielding the overall energy barrier to methanol formation (ΔG_overall) as low as 1.31 eV. N₂O effectively regenerated the active site and demonstrated strain-responsive kinetics. The electronic descriptor Δε (ε_d − ε_p) captured the structure–activity relationship, confirming the role of strain in regulating catalytic performance. This work highlights the synergy between geometric confinement and mechanical modulation, offering a rational design strategy for advanced C1 activation catalysts. Full article

This study focuses on optimizing cruciform specimen configurations for the biaxial tensile testing of soft composite materials used in the aerospace industry under conditions of large deformation. A comprehensive evaluation system based on stress–strain uniformity and load transfer efficiency was established, and the stability of these metrics during the tensile process was analyzed. Using finite element simulation and multi-parameter analysis, the main parameter set affecting specimen performance was identified. The influence of different parameters on stress–strain uniformity and load transfer efficiency was investigated. Based on the optimization criteria, an optimized planar cross-shaped specimen configuration was developed. This configuration demonstrated excellent performance stability during deformation, with final stress uniformity error controlled to within 2.2%. The final strain uniformity error was maintained at 2.9%. The fluctuation range of load transfer efficiency did not exceed 1.5%. This study provides guidelines for designing specimens for large deformation testing of soft composite materials and can be used as a reference for future work on optimizing specimens. Full article

This study proposes a novel non-destructive methodology for assessing structural integrity in liquefied natural gas (LNG) carrier cargo containment systems (CCSs), addressing limitations of conventional inspection techniques like visual inspection and vacuum box testing. The method leverages strain-induced martensitic transformation (SIMT) in austenitic stainless steel (SUS304L), widely used in CCS membranes, quantifying magnetic permeability increase via a Feritscope to evaluate deformation history and damage. To analyze SUS304L SIMT behavior, uniaxial tensile (UT) and equi-biaxial tensile (EBT) tests were conducted, as these stress states predominate in CCS membranes. Microstructural evolution was examined using X-ray diffraction (XRD) and electron backscatter diffraction (EBSD), allowing a quantitative assessment of the transformed martensite volume fraction versus plastic strain. Subsequently, Feritscope measurements under the same conditions were calibrated against the XRD-measured martensite volume fraction for accuracy. Based on testing, this study introduces three complementary Feritscope approaches for evaluating CCS health: outlier detection, quantitative damaged area analysis, and time-series analysis. The methodology integrates data-driven quantitative assessment with conventional qualitative inspection, enhancing safety and maintenance efficiency. Full article

The effects of benzoyl peroxide (BPO) and dimethylaniline (DMA) composition on the induction time and the tensile strength of thermoplastic acrylic (PMMA) resins have been investigated in this study. Eighteen resin formulations were prepared with different BPO/DMA ratios (2.0–9.5) and DMA contents (0.28–0.65 mol%), and it was observed that tensile strengths reached up to 66 MPa, and induction times (ITs) ranged from 100 to 207 min. Higher BPO/DMA ratios improved tensile strength but shortened IT, while greater DMA content accelerated curing. Polynomial regression models were successfully established, i.e., a third-order equation for the strength and a second-order equation for the IT, based on the BPO/DMA ratio and DMA content to identify the optimal formulation to balance the strength and the IT time. Two selected formulations, P-4-0.5 and P-3-0.3, were applied in vacuum-assisted resin infusion of glass fiber composites. The best-performing unidirectional (UD) laminate achieved a tensile strength of 1244 MPa. As regards ±45° biaxial (BX45) laminates, they exhibited a tensile strength of 124 MPa and a failure strain of 9.02%, which, while lower than that of epoxy, indicates competitive performance. These results demonstrate that the resin was well infused, resulting in 64% higher fiber volume fraction than typical infused glass/epoxy composites, and compositionally optimized PMMA resins can deliver epoxy-comparable strength and enhance damage tolerance in structural composite applications. Full article

Oxide dispersion-strengthened (ODS) steels are among the most promising candidate structural materials for fusion and Generation-IV (Gen-IV) fission reactors, but the ductility of ODS steels is inferior to its strength properties. Therefore, we investigate void nucleation, considered as the first step of ductile damage in metal, using molecular dynamics simulations. Given that the materials are subjected to extremely complex stress states within the reactor, we present the void nucleation process of 1–4 nm Y₂O₃ nanoclusters in bcc iron during uniaxial, biaxial, and triaxial tensile deformation. We find that the void nucleation process is divided into two stages depending on whether the dislocations are emitted. Void nucleation occurs at smaller strain in biaxial and triaxial tensile deformation in comparation to uniaxial tensile deformation. Increasing the size of clusters results in a smaller strain for void nucleation. The influence of 1 nm clusters on the process of void nucleation is slight, and the void nucleation process of 1 nm cluster cases is similar to that of pure iron. In addition, void nucleation is affected by both stress and strain concentration around the clusters, and the voids grow first in the areas of high stress triaxiality. Full article

The accuracy of numerical predictions in sheet metal processes involving multiaxial stress–strain states (e.g., blanking, riveting, and incremental forming) heavily depends on the characterisation of plastic anisotropy under multiaxial loading conditions. A fully calibrated 3D plastic anisotropy model is essential for this purpose. While in-plane material behaviour can be conventionally characterised through uniaxial and equi-biaxial tensile tests, calibrating out-of-plane material behaviour remains a significant challenge. This behaviour, governed by out-of-plane shear stress and associated material parameters, is typically described by out-of-plane shear yielding. These parameters are notoriously difficult to determine, leading researchers to frequently assume isotropic behaviour or identical shear parameters for in-plane and out-of-plane responses. Although advanced calibrations may utilise crystal plasticity modelling, there remains a critical need for macro-mechanical characterisation methods. This paper presents an out-of-plane shear testing and material characterisation procedure based on full-field strain measurements using digital image correlation (DIC). Strains within the shear zone are measured via DIC and employed in the Finite Element Model Updating (FEMU) to identify out-of-plane shear parameters of a 2.42 mm thick, cold-rolled AW5754-H22 aluminium alloy sheet, using the Yld2004-18p yield criterion. Given that the characteristic strain response at this scale may be influenced by local crystal structure behaviour on the surface, this paper evaluates the feasibility of such measurements. Finally, to test the validity of the full-field-based approach, the FEMU-identified parameters are compared against results obtained through a classical optimisation procedure based on force-elongation measurements from the shear zone. Full article

Given the extensive use of sheet metal-forming processes in the industry and the constant emergence of new materials, the accurate prediction of material constitutive models and their parameters is extremely important to enhance and optimise these processes. Machine learning techniques have proven to be highly promising for predicting these parameters using data obtained either experimentally or through numerical simulations. However, ML models are often constrained by the limited dataset coverage from numerical simulations, which restricts their predictive capability to specific finite element meshes, leading to potential dependency on the discretisation scheme. To address this challenge, a new approach is proposed that integrates ML with inter-extrapolation of strain data to a grid of points within the specimen domain, expanding the dataset coverage and reducing dependency on discrete mesh points. The current work explores this approach by interpolating and extrapolating manipulated data obtained from a Finite Element Analysis, considering a biaxial tensile test on a cruciform-shaped sample. Models are trained and evaluated for performance and robustness. The results show the high accuracy of the interpolated data, along with the excellent performance metrics and robustness of the trained models, ensuring the successful implementation of this approach. Full article

Constructing van der Waals heterojunctions with excellent properties has attracted considerable attention in the field of photocatalytic water splitting. In this study, four patterns, coined A, B, C, and D of Janus Ga₂SSe/Bi₂O₃ van der Waals (vdW) heterojunctions with different stacking modes, were investigated using first-principles calculations. Their stability, electronic structure, and optical properties were analyzed in detail. Among these, patterns A and C heterojunctions demonstrate stable behavior and operate as direct Z-scheme photocatalysts, exhibiting band gaps of 1.83 eV and 1.62 eV. In addition, the suitable band edge positions make them effective for photocatalytic water decomposition. The built-in electric field across the heterojunction interface effectively inhibits electron-hole recombination, thereby improving the photocatalytic efficiency. The optical absorption coefficients show that patterns A and C heterojunctions exhibit higher light absorption intensity than Ga₂SSe and Bi₂O₃ monolayers, spanning from the ultraviolet to visible range. Their corrected solar-to-hydrogen (STH) efficiencies are 13.60% and 12.08%, respectively. The application of hydrostatic pressure and biaxial tensile strain demonstrate distinct effects on photocatalytic performance: hydrostatic pressure preferentially enhances the hydrogen evolution reaction (HER), while biaxial tensile strain primarily improves the oxygen evolution reaction (OER). Furthermore, the heterojunctions exhibited enhanced optical absorption across the UV-visible spectrum with increasing hydrostatic pressure. Notably, a 1% tensile strain results in an improvement in visible light absorption efficiency. These results demonstrate that Ga₂SSe/Bi₂O₃ heterojunctions hold great promise as direct Z-scheme photocatalysts for overall water splitting. Full article

TBF 1180 steel was plastically deformed under different strain paths in order to study both the ductility and RA transformation rates. Specimens were prepared from a 1 mm thick sheet and then tested incrementally under uniaxial tension, plane-strain tension, and biaxial tension. The retained austenite (RA) levels were measured, as a function of the plastic strain, using electron backscatter diffraction (EBSD). The plane-strain tension specimens had the fastest rate of RA transformation as a function of strain, followed by uniaxial tension, and then biaxial tension. The forming limits were measured for each strain path, yielding major limit strains of 0.12 under uniaxial tension, 0.09 under plane-strain tension, and 0.16 under biaxial tension. These results were compared to prior work on a 1.2 mm Q&P 1180 steel sheet, which had a similar yield and ultimate tensile strength, but exhibited slightly greater forming limits than the TBF material. The visual inspection of the micrographs appeared to show an equiaxed RA morphology in the Q&P 1180 steel and a mixture of equiaxed and lamellar RA grains in the TBF 1180 steel. However, the statistics generated by EBSD revealed that both alloys had RA grains with essentially the same aspect ratios. The average RA grain size in the Q&P alloy was found to be about three times larger than that of the TBF alloy. As such, the small but consistent formability advantage exhibited by the Q&P 1180 alloy along all three strain paths can be attributed to its larger average RA grain size, where larger RA grain sizes correlated with a more gradual transformation rate. Full article

This study investigates the mechanical properties of thermoplastic polyurethane (TPU) 60A, which is a flexible material that can be used to produce soft robotic grippers using additive manufacturing. Tensile tests were conducted under ISO 37 and ISO 527 standards to assess the effects of different printing orientations (0°, 45°, −45°, 90°, and quasi-isotropic) and test speeds (2 mm/min, 20 mm/min, and 200 mm/min) on the material’s performance. While the printing orientations at 0° and quasi-isotropic provided similar performance, the quasi-isotropic orientation demonstrated the most balanced mechanical behavior, establishing it as the optimal choice for robust and predictable performance, particularly for computational simulations. TPU 60A’s flexibility further emphasizes its suitability for handling delicate objects in industrial and agricultural applications, where damage prevention is critical. Computational simulations using the finite element method were conducted. To verify the accuracy of the models, a comparison was made between the average stresses of the tensile test and the computational predictions. The relative errors of force and displacement are lower than 5%. So, the constitutive model can accurately represent the material’s mechanical behavior, making it suitable for computational simulations with this material. The analysis of strain rates provided valuable insights into optimizing production processes for enhanced mechanical strength. The study highlights the importance of tailored printing parameters to achieve mechanical uniformity, suggesting improvements such as biaxial testing and G-code optimization for variable thickness deposition. Overall, the research study offers comprehensive guidelines for future design and manufacturing techniques in soft robotics. Full article

Indium phosphide (InP) is widely utilized in the fields of electronics and photovoltaics due to its high electron mobility and high photoelectric conversion efficiency. Strain engineering has been extensively employed in semiconductor devices to adjust physical properties and enhance material performance. In the present work, the band structure and electronic effective mass of InP under different strains are investigated by ab initio calculations. The results show that InP consistently exhibits a direct bandgap under different strains. Both uniaxial strain and biaxial tensile strain exhibit linear effects on the change in bandgap values. However, the bandgap of InP is significantly influenced by uniaxial compressive strain and biaxial tensile strain, respectively. The study of the InP bandgap under different hydrostatic pressures reveals that InP becomes metallic when the pressure is less than −7 GPa. Furthermore, strain also leads to changes in effective mass and the anisotropy of electron mobility. The studies of electronic properties under different strain types are of great significance for broadening the application of InP devices. Full article

Two-dimensional (2D) van der Waals (vdW) magnetic materials show potential for the advancement of high-density, energy-efficient electronic and spintronic applications in future memory and computation. Here, by using first-principles density functional theory (DFT) calculations, we predict a new 2D Janus nitride MXene MnCrNO₂ monolayer. Our results suggest that the optimized MnCrNO₂ monolayer possesses a hexagonal structure and exhibits good dynamical stability. The intrinsic monolayer MnCrNO₂ exhibits semiconductive properties and adopts a ferromagnetic ground state with an out-of-plane easy axis. It can sustain strain effects within a wide range of strains from −10% to +8%, as indicated by the phonon dispersion spectra. Under the biaxial tensile strain, a remarkable decrease in the bandgap of the MnCrNO₂ is induced, which is attributed to the distinct roles played by Mn and Cr in the VBM or CBM bands. Furthermore, when the compressive strain reaches approximately −8%, the magnetic anisotropy undergoes a transition from an out-of-plane easy axis to an in-plane easy axis. This change is mainly influenced by the efficient hybridization of the d orbitals, particularly in Mn atoms. Our study of the Janus MXene MnCrNO₂ monolayer indicates its potential as a promising candidate for innovative electronic and spintronic devices; this potential is expected to create interest in its synthesis. Full article

For semiconducting two-dimensional transition metal dichalcogenides (TMDs), the carrier transport properties of the material are affected by strain engineering. In this study, we investigate the carrier mobility of monolayer hafnium disulphide (HfS₂) under different biaxial strains by first-principles calculations combined with the Kubo–Greenwood mobility approach and the compact band model. The decrease/increase in the effective mass of the conduction band (CB) of monolayer HfS₂ caused by biaxial tensile/compressive strain is the major reason for the enhancement/degradation of its electron mobility. The lower hole effective mass of the valence bands (VB) in monolayer HfS₂ under biaxial compressive strain improves its hole transport performance compared to that under biaxial tensile strain. In summary, biaxial compressive strain causes a decrease in both the effective mass and phonon scattering rate of monolayer HfS₂, resulting in an increase in its carrier mobility. Under the biaxial compressive strain reaches 4%, the electron mobility enhancement ratio of the CB of monolayer HfS₂ is ~90%. For the VB of monolayer HfS₂, the maximum hole mobility enhancement ratio appears to be ~13% at a biaxial compressive strain of 4%. Our results indicate that the carrier transport performance of monolayer HfS₂ can be greatly improved by strain engineering. Full article

Two-dimensional (2D) ferromagnetic semiconductors (FM SCs) provide an ideal platform for the development of quantum information technology in nanoscale devices. However, many developed 2D FM materials present a very low Curie temperature (T_C), greatly limiting their application in spintronic devices. In this work, we predict two stable 2D transition metal chalcogenides, V₃Se₃X₂ (X = S, Te) monolayers, by using first-principles calculations. Our results show that the V₃Se₃Te₂ monolayer is a robust bipolar magnetic SC with a moderate bandgap of 0.53 eV, while V₃Se₃S₂ is a direct band-gap FM SC with a bandgap of 0.59 eV. Interestingly, the ferromagnetisms of both monolayers are robust due to the V–S/Se/Te–V superexchange interaction, and T_Cs are about 406 K and 301 K, respectively. Applying biaxial strains, the FM SC to antiferromagnetic (AFM) SC transition is revealed at 5% and 3% of biaxial tensile strain. In addition, their high mechanical, dynamical, and thermal stabilities are further verified by phonon dispersion calculations and ab initio molecular dynamics (AIMD) calculations. Their outstanding attributes render the V₃Se₃Y₂ (Y = S, Te) monolayers promising candidates as 2D FM SCs for a wide range of applications. Full article

The hydraulic bulge test with micro-samples is expected to be useful in the damage assessment of long-service-period metals to understand the degeneration of their mechanical properties. Since the hydraulic bulge test has a different stress state from the classical uniaxial tensile test, we need to understand their correlation and differences. In this study, the hydraulic bulge test and the uniaxial tensile test are employed to analyze the mechanical properties of three typical metals used in pressure vessels: 316L, 16MnDR, and Q345R. By utilizing Kruglov’s vertex thickness and Panknin’s curvature radius equivalent, the pressure–displacement curves from the hydraulic bulge test are converted into biaxial stress–strain curves. Based on the equivalent plastic energy model, the biaxial stress–strain curves are converted into uniaxial stress–strain curves with an error less than 10% in the strain hardening stage, achieving the unified characterization of mechanical properties under different stress states. Moreover, the hydraulic bulge test provides a more extensive strain hardening stage, and the fracture strains are 9–16.5% larger than those of uniaxial tensile test. This paper provides a reference for using the hydraulic bulge test with micro-samples in studying the mechanical properties and presents the advantages of this novel test method. Full article