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At least 415 records · Page 23

Strain in Metal Halide Perovskites: The Critical Role of A-Site Cation

In this work, we investigate the role of the A-site cation in the lattice strain of metal halide perovskites (MHPs) upon light illumination and heating—two inevitable factors during the operation of photovoltaic devices. We reveal that the A-site cation plays an important role in light-induced strain in MHPs. Density functional theory calculations indicate that hydrogen-bonding interactions and ionization energy of the A-site cation are potential reasons responsible for the light-induced lattice strain in MHPs. These findings offer an approach to modulate the light-induced strain in MHPs, which is critical for further improving the efficiency and stability of MHP photovoltaics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Measuring nonlinearities of a cantilever beam using a low-cost efficient wireless intelligent sensor for strain (LEWIS-S)

In the context of experimental vibration data, strain gauges can obtain linear and nonlinear dynamic measurements. However, measuring strain can be disincentivizing and expensive due to the complexity of data acquisition systems, lack of portability, and high costs. This research introduces the use of a low-cost efficient wireless intelligent sensor for strain (LEWIS-S) that is based on a portable-sensor-design platform that streamlines strain sensing. Additionally, the softening behavior of a cantilever beam with geometric and inertial nonlinearities is characterized by the LEWIS-S based on high force level inputs. Two experiments were performed on a nonlinear cantilever beam with measurements obtained by the LEWIS-S sensor and an accelerometer. First, a sine sweep test was performed through the fundamental resonance of the system, then a ring-down test was performed from a large initial static deformation. Good agreement was revealed in quantities of interest such as frequency response functions, the continuous wavelet transforms, and softening behavior in the backbone curves.

42 ENGINEERING↗

In-Situ Blade Strain Measurements of a Crossflow Turbine Operating in a Tidal Flow

This data was collected between October 25 and December 12 of 2022 at the University of New Hampshire (UNH) and Atlantic Marine Energy Center (AMEC) turbine deployment platform (TDP). The goal was to collect blade strain data from a crossflow turbine operating in a tidal flow. A table in ('Deployment Schedule.PNG') outlines the various dates when each instrument was operational, and more details can be found via literature listed in 'Related Publications'.txt. This dataset includes zipped folders for each instrument containing data in .csv files for the relevant duration specific to each instrument, along with separate README file for each measurement. Some instrument files are quite large and can pose a challenge for a visual spreadsheet editor to open. A processing software like MATLAB or Python is recommended. All data contained in this submission is unfiltered/unprocessed data unless otherwise noted in the README file. Blade strain was measured using 8 foil-based strain gauges along the span of a single turbine blade. Water currents were measured using Acoustic Doppler Current Profilers (ADCP's) and Acoustic Doppler Velocimeters (ADV's) both upstream and downstream of the turbine for inflow, wake and turbulence measurements. Electrical power output was measured using the Voltsys rectifier. Shaft speed was calculated based on the Voltsys measurements of the permanent magnet three phase generator AC generation frequency, coupled directly to the cross flow turbine under test (i.e., no gear box). Platform motions were captured using a Yost IMU (inertial measurement unit). Turbine thrust loading was measured using a reaction arm about the turbine deployment platform spanning beam, where two bi-directional load cells were connected to the system via a pinned connection. The TDP is a floating structure moored on the Portsmouth facing side of Memorial Bridge pier #2, which spans the Piscataqua River between Portsmouth, NH and Kittery, ME. The Piscataqua River connects the Great Bay Estuary to the Gulf of Maine and the river currents are dominated by tidal flow with water velocities exceeding 2.5 m/s during spring ebb tides at this site which were previously characterized by Chancey 2019. The turbine under test was a modified New Energy Corporation (Calgary, CA) model EVG-025 4-blade H-Darrius type vertical axis cross flow turbine that rotates in the clockwise direction with a rotor diameter of 3.2m and blade length of 1.7m. The hydro-foil profile was a NACA 0021 with a 10 inch chord length and a blade preset pitch angle of +4deg with a positive angle corresponding with the toe in direction. The standard EVG-025 has a rotor diameter of 3.4m and its rated power output is 25kW at 3 m/s. The rotor diameter was reduced to accommodate the size of the existing TDP moon-pool. A single blade of this turbine was further modified to accommodate 8 full-bridge strain gauges (Bharath et al 2023, Bichanich et al 2024). For power performance and other relevant details on the turbine and its characteristics, see O'Byrne 2022.

16 TIDAL AND WAVE POWER↗

Beyond Substrates: Strain Engineering of Ferroelectric Membranes

Strain engineering in perovskite oxides provides for dramatic control over material structure, phase, and properties, but is restricted by the discrete strain states produced by available high-quality substrates. Here, using the ferroelectric BaTiO3, production of precisely strain-engineered, substrate-released nanoscale membranes is demonstrated via an epitaxial lift-off process that allows the high crystalline quality of films grown on substrates to be replicated. In turn, fine structural tuning is achieved using interlayer stress in symmetric trilayer oxide-metal/ferroelectric/oxide-metal structures fabricated from the released membranes. Additionally, in devices integrated on silicon, the interlayer stress provides deterministic control of ordering temperature (from 75 to 425 °C) and releasing the substrate clamping is shown to dramatically impact ferroelectric switching and domain dynamics (including reducing coercive fields to <10 kV cm-1 and improving switching times to <5 ns for a 20 µm diameter capacitor in a 100-nm-thick film). In devices integrated on flexible polymers, enhanced room-temperature dielectric permittivity with large mechanical tunability (a 90% change upon ±0.1% strain application) is demonstrated. This approach paves the way toward the fabrication of ultrafast CMOS-compatible ferroelectric memories and ultrasensitive flexible nanosensor devices, and it may also be leveraged for the stabilization of novel phases and functionalities not achievable via direct epitaxial growth.

36 MATERIALS SCIENCE↗

Strain–Chemical Gradient and Polarization in Metal Halide Perovskites

Metal halide perovskites (MHPs) have attracted broad research interest due to their outstanding optoelectronic performance. This performance has been attributed in part to the presence of polarization in these materials. However, the precise effects of chemical environment and strain condition on the polar states in MHPs have largely been missing. Herein it is revealed for the first time that chemical gradient is directly coupled with strain gradient in CH 3 NH 3 PbI 3 . This strain–chemical gradient induces an electric polarization that can potentially affect charge carrier dynamics. Furthermore, it is unveiled that this electric polarization—unlike ferroelectricity that only exists in noncentrosymmetric materials—can be present in both tetragonal and cubic phases of CH 3 NH 3 PbI 3 . This suggests that the strain–chemical gradient induced polarization is a more convincing explanation of the outstanding photovoltaic properties of MHPs than the hotly debated ferroelectric polarization. Finally, a mechanism of how this polarization impacts photovoltaic action is proposed, which offers insightful advances in the development of MHPs.

36 MATERIALS SCIENCE↗

Microstructure of Methylammonium Lead iodide Perovskite Thin Films: A Comprehensive Study of the Strain and Texture

Controlling the microstructure of hybrid halide perovskite thin films is essential for optimizing their performance in optoelectronic devices. It is well established that the strain state of the perovskite layer affects its stability. Likewise, the orientation of the perovskite lattice is a determining parameter as these materials have shown pronounced anisotropies in their physical and mechanical properties. In this work, the authors focus on the understanding of the mechanisms that govern the strain and texture observed in MAPbI 3 thin films deposited on various oxide substrates. A thorough study of the evolution of the strain of the perovskite layer upon cooling down to room temperature from the crystallization temperature (100 °C) shows an essentially relaxed behavior of the perovskite layers. This result contradicts the commonly accepted hypothesis according to which MAPbI 3 layers synthesized above ambient temperature are strained due to the large mismatch in the thermal expansion coefficients of the perovskite and its substrate. The texture in MAPbI 3 layers is investigated by means of synchrotron full-field diffraction X-ray microscopy. This technique allows the direct observation of the [hh0] and [00l]-oriented domains at the origin of the observed textures, demonstrating both their twin and ferroelastic nature. The stability of the different domain orientations is investigated by DFT calculations, illustrating the determining role of the chemical environment at the film-substrate interface. PbI 2- terminated surfaces are found to favor the [hh0] orientations while for MAI-terminated ones, both [hh0] and [00l] domains are equally stabilized. The different results constitute an important step of clarification and understanding from the perspective of controlling the microstructure of perovskite layers.

36 MATERIALS SCIENCE↗

Composite Correlated Molecular Orbital Theory Calculations of Ring Strain for Use in Predicting Polymerization Reactions

Strained ring systems play an important role in synthesis and can be characterized by the ring strain energy (RSE). The RSE of 3, 4, 5, and 6 membered saturated and unsaturated ring systems containing N, O, P, and S heteroatoms and H, F, SiMe 3 , and SO 2 Me substituents were calculated at the G3(MP2) composite correlated molecular orbital theory level using up to 5 models to predict the RSE. Generally, the RSE decreased as ring size increased with a substantial decrease from 4 to 5 membered rings. Replacement of a ring CH 2 with P or S reduced the RSE, consistent with less angle strain. The RSE for unsaturated systems were generally greater than for saturated systems due to increased angle strain. No general trends were found with respect to substituent effects. In conclusion, the RSE values suggest that 3-pyrroline and 2-pyrroline and their derivatives may be able to support ring opening metathesis polymerization and warrant further study.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Heterogeneous solute segregation suppresses strain localization in nanocrystalline Ag-Ni alloys

Solute segregation to individual grain boundaries is used by design to produce strong and stable nanocrystalline metallic alloys. Grain-boundary segregation, however, is known to cause adverse embrittlement effects from a strain-localization failure mechanism that imposes significant material limitations for structural applications. Here, using atomistic simulations, it is discovered that heterogeneous Ni segregation in nanocrystalline Ni-mixed Ag alloys dramatically shuts down localized shear bands during plastic deformation, while simultaneously increasing the tensile strength. Nanocrystalline Cu-mixed Ag metals are predicted to exhibit standard homogeneous Cu segregation and a tensile strength that saturates above a solute concentration of 8 at.% due to glass-like shear localization induced by grain boundaries. By contrast, it is found that heterogeneous Ni segregation in nanocrystalline Ag-Ni alloys forms solute-rich clusters along interfaces leading to strain delocalization at high strain and continuous strengthening at high solute concentrations up to 15 at.%. As a result, this study reveals the importance of heterogeneous versus homogeneous segregation behaviors on strain localization and points to a fundamentally new strategy to design failure-resistant nanostructured materials through grain boundary segregation engineering.

36 MATERIALS SCIENCE↗

Functional fiber-optic sensors embedded in stainless steel components using ultrasonic additive manufacturing for distributed temperature and strain measurements

The nuclear industry is progressing toward microreactors that can be factory assembled and deployed to remote regions for reliable, scalable power generation. However, the reduced power output requires enhanced monitoring capabilities to reduce staffing and eventually move toward autonomous control to improve the economics of microreactors. The ability to embed sensors such as fiber-optics, which can provide spatially distributed temperature and strain measurements, within microreactor components for real-time health monitoring would be particularly advantageous. Recent advances in ultrasonic additive manufacturing (UAM) have demonstrated the successful embedding of fiber-optics in soft materials such as Al and Cu by placing the sensors in machined cavities and ultrasonically welding over the top with thin foils. This article reports the first successful embedment of fiber-optic sensors and thermocouples within a common nuclear reactor material, SS304, via UAM. UAM parameters were first explored with simple plate geometries before moving to more complex geometries, such as pipes and other test articles for heat pipe–based microreactors. Select samples were sectioned for microscopy to evaluate the sensor/foil and foil/foil interfaces from samples fabricated by using 100% SS304 foils vs. foils plated with a Ni coating to improve UAM bonding. Furthermore, embedding metal-coated, low-bend loss fibers resulted in greatly reduced signal attenuation and adequate compressive residual strain in the embedded region to ensure successful strain coupling. Pipe specimen functional testing was performed by monitoring temperature and strain during transient and steady-state thermal testing.

36 MATERIALS SCIENCE↗

Effect of strain on the reactivity of graphene films

The effect of strain on the adsorption of atomic species (Cl, H, N, and O) on pristine and nitrogen-doped graphene is studied using density functional theory. Expansive strain increases surface reactivity by destabilizing graphene π orbitals, which is similar to the shift in the d-band center observed on stretched metal surfaces. However, compressive strain leads to the formation of nanoripples that strongly bind atomic species at ridge sites, which is fundamentally different from adsorption on compressed metal surfaces. Furthermore, our findings suggest that strain can be used as an effective means of manipulating graphene’s reactivity, which is explicitly shown here for the oxygen reduction reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A high-order, localized-artificial-diffusivity method for Eulerian simulation of multi-material elastic-plastic deformation with strain hardening

A high-order method for Eulerian simulation of material undergoing large elastic–plastic deformation is developed. Thermodynamically consistent hyperelastic constitutive relations are assumed, facilitating the treatment of solids, liquids, and gases in a unified manner. Here, the method enables the simulation of multi-material interactions using a diffuse interface approach. Numerical capturing of material interfaces, shock waves, contact surfaces, and elastic-plastic strain discontinuities using high-order compact-difference schemes is assisted by Localized Artificial Diffusivity (LAD). In the new setting involving elastic–plastic deformation, the previously established terms for the artificial properties are verified to effectively regularize normal shocks. Additional LAD terms are introduced to the elastic and plastic kinematic equations to regularize shear shocks and other strain discontinuities, improving solution stability. Other important features of the method that improve robustness include the numerical treatment of compatibility terms in the kinematic equations, and the treatment of rotation. Particular emphasis is focused toward new advancements of the methods for plastic-deformation integration and the associated strain hardening of the material, including rate-dependent plasticity. The method is demonstrated on a variety of test problems, including 1-D impacts, a variant of the Shu-Osher problem, a Taylor impact, and a Richtmyer-Meshkov instability between two elastic–plastic solids with strain hardening.

42 ENGINEERING↗

Electronic structure and magnetism of pristine, defected, and strained $\mathrm{Ti_2N}$ $\mathrm{MX}$ene

Here, from first principles electronic structure calculations, we unravel the evolution of structural, electronic, and magnetic properties of pristine, defected, and strained titanium nitride MXene with different functional groups (-F, -O, -H, and -OH). The formation and cohesive energies reveal their chemical stability. The dynamical stability of Ti 2 N mono-layer is also confirmed by phonon calculations. The MAX phase and defect free functionalized MXenes are metallic except for oxygen terminated (Ti 2 NO 2 ) one which is 100% spin polarized half-metallic ferromagnet. The spin–orbit coupling significantly influences the bare MXene (Ti 2 N) to exhibit Dirac topology and band inversion near the high symmetry directions. The strain effect sways the Fermi level thereby shifting it towards lower energy state under compression and towards higher energy state under tensile strain in Ti 2 NH 2 . The Ti 2 NO 2 exhibits exotic electronic structure not only in pristine but also in strained and defected structures. Its half-metallic nature changes to semi-metallic under 1% compression and it is completely destroyed under 2% compression. In single vacancy defect, its band structure remarkably transforms from half-metallic to semi-conducting with large band gap in 12.5% Ti, weakly semi-conducting in 5.5% Ti, and semi-metallic in 12.5% O. The 25% N defect changes its half-metallic characteristic to metallic. Further, the 12.5% Co substitution preserves its half-metallic character, whereas Mn substitution allows it to convert half-metallic characteristic into weak semi-metallic characteristic preserving ferromagnetism. However, Cr substitution converts half-metallic ferromagnetic state to half-metallic anti-ferromagnetic state. The understanding made here on collective structural stability, and electronic band structure, and magnetic phenomena in novel 2D Ti 2 N derived MXenes open up their possibility in designing them for synthesis.

36 MATERIALS SCIENCE↗

Study of the interplay between lower-order and higher-order energetic strain-gradient effects in polycrystal plasticity

in this report strain-gradient (SG) plasticity refers to a class of non-local theories in which gradients of plastic slip determine the storage of geometrically necessary dislocations, introducing a length-scale dependence in the mechanical behavior of crystalline materials, which is otherwise lacking in local theories. In this work, we incorporate lower-order (LO) and higher-order energetic (HOE) strain-gradient effects into a crystal plasticity fast Fourier transform (FFT)-based formulation to investigate the interplay of the length scale that each strain-gradient term introduces at the microscale, and the mechanical properties that result at the macroscale. For an applicable range of length scales, we consider two systems: a 1-D two-phase face centered cubic (FCC) laminate and a 3-D FCC polycrystal, and two uniaxial deformation modes: monotonic tension and cyclic tension–compression. We show that increases in the individual LO and HOE length scales increase the hardening rate and strength of the material, respectively. When combined, the strong LO hardening is less pronounced than the effect alone due to the lowering of the gradients due to the HOE microstress. We demonstrate that the LO and HOE hardening manifest as “isotropic” (yield surface expansion) and “kinematic” (yield surface shift) effects, respectively, consistent with their theoretical origins. We show that in cyclic loading, the Bauschinger effect emerges in both local and non-local calculations and link its origins and severity to the behavior in the strain field, slip-system rates, and the HOE microforce.

36 MATERIALS SCIENCE↗

In-situ determination of strain during transient burst testing and the temperature dependence of Zircaloy-4 claddings

Understanding fuel system behavior during postulated loss-of-coolant accidents is pertinent for continued safe and efficient operation of light water reactors, particularly as higher burnups are being pursued and safety margins re-evaluated. Conventional mechanical models for the incumbent Zr alloys typically rely on the assumption that steady-state creep is the dominant fuel cladding response during transient accident conditions. To investigate this assumption, simulated accident burst testing was performed on Zircaloy-4 claddings with balloon behavior measured in-situ. Here, two distinct loading conditions were utilized during burst testing: (1) constant-gas-inventory where pressure was allowed to increase with temperature and (2) constant pressure. In-situ strains and strain rates were measured via 2-dimensional digital image correlation techniques and synchronized with temperature to determine deformation dependencies. The temperature dependence of strain rate was characterized by a two segment Arrhenius relationship, with a distinct transition between the high and low temperature/strain regimes. The average activation energy of the lower temperature/strain regime was 328 ± 25 kJ/mol, in agreement with the ~320 kJ/mol used for conventional LOCA models. However, the higher temperature/strain segment, which encompassed most of ballooning, showed increased activation energies as well as a dependence on whether the burst region was in view. For tests that burst away from the camera view, the average high temperature/strain segment activation energy was 635 ± 150 kJ/mol. For samples where the rupture opening formed in view, the average activation energy was 1015 ± 179 kJ/mol. This observed shift in temperature dependence indicates a transition in deformation mechanism at the end of life, possibly to time independent failure mechanisms, which has not yet been visualized in the literature for Zr alloys. Parameters at the transition points were analyzed to determine thresholds for this change in behavior, which occurred at an average hoop strain of 6.9 ± 2.1 %.

36 MATERIALS SCIENCE↗

Mechanical properties and deformation mechanisms of single crystal Mg micropillars subjected to high-strain-rate C-axis compression

Here, the mechanical properties and deformation mechanisms of single crystal magnesium under c-axis quasi-static and high-strain rate compressions are investigated through in situ scanning electron microscope (SEM) experiments and post-mortem transmission electron microscope (TEM) characterization. The findings revealed that ductility and high rates of hardening are preserved for pillars as large as 15 μm. Furthermore, rate effects result in a mild increase in flow stress with plastic deformations controlled primarily by the slip of type dislocations. Importantly and in contrast to other literature reports, plastic deformation occurs in the absence of twining. As the strain increases and plastic deformation exceeds about 4%, crystal rotation activates basal slip, <$\mathrm{a}$> type dislocations, resulting in a more rate independent flow stress. TEM observation on micropillars compressed at a strain rate of 250/s, revealed the activation of {${11}$$\bar{2}$$\bar{2}$} < $\bar{1}$$\bar{1}23$ > slip systems and high mobility of screw dislocations as major contributors to plastic strains in excess of 10% without fracture. These findings are relevant to the design of lightweight materials used in transportation systems, e.g., selection of material grain size. Moreover, the experimental data here reported provides the materials science community with a unique opportunity to validate discrete dislocation dynamics (DDD) formulations employed in multiscale design of materials.

36 MATERIALS SCIENCE↗

A finite-strain rate- and pressure-dependent constitutive framework for analyzing shock compression behavior of cemented tungsten carbides to 100 GPa

In the present study a thermodynamically-consistent finite-strain rate-and-pressure-dependent constitutive framework is implemented to analyze the shock-compression behavior of cemented tungsten carbides to 100 GPa. Central to this framework is the use of logarithmic strain with a set of invariant basis that allow the Cauchy stress tensor to be expressed as a sum of three response terms that are mutually orthogonal, thus permitting a complete separation of the deviatoric and volumetric (pressure) response. An overstress viscoplasticity model that includes strain and strain rate hardening along with thermal softening is used to represent the deviatoric response, while a complete Mie-Grüneisen equation of state (EoS) is used to obtain the pressure response. Using this formulation, the shock-induced compression behavior of cemented tungsten carbide - obtained from planar plate impact experiments using a 30 mm powder gun to peak stresses of up to ~100 GPa - is analyzed to better understand the structure of the measured shock wave profiles and the associated in-material shock quantities. Of particular interest is the evolution of material inelasticity and strength, and temperature in the tungsten carbide samples during the shock compression process.

Cemented tungsten carbide↗

Transformation and twinning induced plasticity in metastable Ti-Mo alloys under high strain rate deformation

The development of metastable titanium (Ti) alloys provides an unprecedented opportunity to expand their use in plasticity and damage critical applications like protective structures. However, such applications require knowledge of quasi-static to dynamic mechanical behavior, which is currently lacking. Here we perform in-situ, ultrafast synchrotron x-ray diffraction during high strain rate (Kolsky) pressure bar testing in tension and post-mortem electron microscopy to study TRansformation Induced Plasticity (TRIP) and TWinning Induced Plasticity (TWIP) in metastable Ti-Mo alloys. Two alloys, namely Ti-12Mo and Ti-15Mo (wt.%), were selected for study having different β -phase chemical stabilities. TWIP was observed in both Ti-12Mo and Ti-15Mo by in-situ synchrotron diffraction during high strain rate testing. Post-mortem microstructural characterization also revealed the presence of TRIP in Ti-12Mo. TWIP in Ti-15Mo was found to under-perform in terms of total elongation compared to TRIP/TWIP in Ti-12Mo. Ti-12Mo exhibited an average elongation of 17% compared to only 12% for Ti-15Mo with deformation at 1000 s -1 . In conclusion, TRIP resulted in significantly finer microstructure evolution and alleviated local strain accumulations in Ti-12Mo, suggesting TRIP can be used to tune available strength/ductility combinations in metastable Ti alloys under high strain rate deformation conditions.

36 MATERIALS SCIENCE↗

Experimental study of vorticity-strain interactions in turbulent premixed counterflow flames

Here, the effects of heat release on interactions between vorticity (ω) and strain rate (s) in turbulent premixed CH 4 /O 2 /N 2 counterflow flames are investigated using simultaneous OH laser-induced fluorescence (LIF) and tomographic particle image velocimetry (TPIV) measurements. A comparison between the flames and a corresponding turbulent non-reacting variable density N 2 -vs-products counterflow reveals the impact of heat release on vorticity-strain rate alignment statistics. Vorticity and strain rate statistics in the flames and non-reacting flow are conditioned on distance from the local flame front and gas mixing layer interface (GMLI) contours, respectively. The magnitude, alignment, and spatial distribution of the vorticity and principal strain rates (s 1 , s 2 , s 3 ) are rather different when heat release is present. Density variations without heat release enhance the ω-s 2 alignment while significantly reducing the ω-s 3 alignment and modestly reducing the ω-s 1 alignment. In contrast, heat release at the flame front further reduces the ω-s 1 alignment but increases the ω-s 3 alignment and suppresses the preferential ω-s 2 alignment. Furthermore, increasing turbulence diminishes the effect of heat release on this preferential alignment. In regions with the largest vorticities, both the reacting and non-reacting counterflows show an increase in the probability of ω-s 2 alignment. All counterflow cases have a net positive vortex-stretching contribution to the enstrophy production with a peak production rate at the flame front or GMLI, but the peak values depend on the density variation, heat release, and turbulence level. Elucidation of the complex interplay between these factors contributes to the understanding of the dynamics of turbulence-flame interactions.

42 ENGINEERING↗