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Dual–Interface–Reinforced Flexible Perovskite Solar Cells for Enhanced Performance and Mechanical Reliability
Two key interfaces in flexible perovskite solar cells (f-PSCs) are mechanically reinforced simultaneously: one between the electron-transport layer (ETL) and the 3D metal-halide perovskite (MHP) thin film using self-assembled monolayer (SAM), and the other between the 3D-MHP thin film and the hole-transport layer (HTL) using an in situ grown low-dimensional (LD) MHP capping layer. The interfacial mechanical properties are measured and modeled. This rational interface engineering results in the enhancement of not only the mechanical properties of both interfaces but also their optoelectronic properties holistically. As a result, the new class of dual-interface-reinforced f-PSCs has an unprecedented combination of the following three important performance parameters: high power-conversion efficiency (PCE) of 21.03% (with reduced hysteresis), improved operational stability of 1000 h T90 (duration at 90% initial PCE retained), and enhanced mechanical reliability of 10 000 cycles n88 (number of bending cycles at 88% initial PCE retained). Furthermore, the scientific underpinnings of these synergistic enhancements are elucidated.
Additively Manufactured Strain Sensing for Nuclear Reactor Applications
Real-time monitoring of materials in harsh environments is a crucial technique towards reducing innovation time in nuclear systems. The successful measurement of real time, in-situ strain measurements during nuclear reactor operation requires innovative sensing solutions, including novel sensing strategies as well as advanced sensor design, manufacturing, and materials selection. In this paper, we will discuss two primary strategies for in-situ strain measurement strategies: additively manufactured (AM) capacitive strain gauges (CSGs) and digital image correlation (DIC). Current commercial strain gauges have limited applications in reactors due to the harsh operating conditions and non-trivial attachment strategies (i.e., welding, epoxy-adhesive) that can affect both the sensing performance and the underlying substrate under testing. AM CSGs are a viable solution as they have a low profile, low hysteresis, and wireless sensing integration capabilities that will enhance nuclear sensing technologies. In this work, the mechanical and thermal performance of the AM CSGs were tested up to 300 °C using ASTM standardized testing procedures to simulate the temperatures found in existing light water reactors. The AM CSGs had a similar performance across multiple samples which correlates to analytical models. This work leads towards the development of CSGs designed for higher temperatures and additional environmental factors found in Generation-IV reactors. Non-contact sensors, such as DIC, offer a less destructive way to measure deformation of materials when compared to alternative methods of in-situ strain determination, such as weldable strain gauges. However, DIC requires high contrast surfaces, which often relies on the implementation of artificial patterns. Using traditional splatter techniques to fabricate these patterns have limitations, including poor surface adhesion and reproducibility. In this work, AM fabrication techniques were implemented to avoid such limitations. Accordingly, aerosol jet printing (AJP) was used to print small scale periodic patterns of silver on stainless steel and aluminum tensile specimens. DIC was employed to monitor strain (up to 1100 µe) during temperature cycling from 23-600 °C. The results validated the use of AJP to better control pattern parameters for small fields of view applications at high temperatures.
Modeling diffusion and types I-V sorption of water vapor in heterogeneous systems
Here, a sorption and diffusion model is developed using a mobile-immobile decomposition of the vapor concentration. Henry’s mode represents the mobile species which diffuses through the solid, while Langmuir and pooling modes represent possible immobilization processes that cause nonlinearities in sorption capacity. The model can simulate the five classical sorption types and can incorporate additional dynamics compared to models based on thermodynamic equilibrium. Additionally, the framework allows for discontinuities in material properties encountered in multi-material systems. The resulting non-linear coupled equations are solved by employing a finite element method to discretize in space, and a backward Euler method to discretize in time. The discretized system of equations is solved via a Newton-type iteration scheme at each time-step. Four different materials are parameterized for the model, which are then used in examples to demonstrate the model’s ability to capture complex sorption processes in multi-material systems.
From IMT Device Measurements to Network-Level Consequences: When Learning Suppresses Beyond-LIF Neuron Dynamics
Emerging neuromorphic devices such as insulator--metal transition (IMT) devices exhibit complex temporal dynamics, including slow internal state memory, hysteresis, and burst-like firing, which are poorly captured by conventional leaky integrate-and-fire (LIF) neurons. However, it remains unclear when such dynamics influence learning and inference at the network level, particularly under commonly used unsupervised plasticity rules. We present a controlled, full-stack co-design study spanning experimental characterization of individual IMT devices, compact neuron model development, and large-scale spiking network simulations with identical architectures and learning rules. Rather than optimizing benchmark accuracy, our goal is to diagnose when neuron-level dynamics survive learning and competition, and when they are suppressed, to inform the co-design of devices, networks, and learning rules that can exploit beyond-LIF complexity.
Strain-Driven Surface Reactivity in Magnesium-Ion Battery Cathodes
Successful deployment of a Mg-ion battery requires cathodes that can achieve reversible Mg intercalation and high energy density. Recent theoretical and experimental studies indicated that the overall transport is likely limited by sluggish Mg transport at the cathode-electrolyte interface and not Mg diffusion through bulk. Here, in this work, we investigated the surface electrochemical activity of Mg ions by using a spinel-structured manganese oxide thin-film model system and in situ X-ray scattering. In combination with post-mortem microscopy analysis, we found that magnesium insertion was more favorable than subsequent extraction near the surface of the Mg x Mn 2 O 4 film, resulting in overmagnesiation, and eventually amorphization of the surface. This structural irreversibility and high overpotential required for Mg extraction could explain significant voltage hysteresis and Mg surface enrichment previously observed in bulk cathodes. Density functional theory calculations suggested that the tendency for the Mg surface enrichment could be associated with Mg diffusion kinetics, which varies with the strain state evolved due to constrained film volume change during Mg insertion and extraction. Particularly, out-of-plane Mg migration was predicted to be favorable in the tensile strain rather than in the compressive case.
Enhancement in hard magnetic properties of (Nd, Pr)–Fe–B melt-spun ribbons
The coercivity of RE 2 Fe 14 B-type permanent magnets is strongly influenced by the microstructural features such as grain boundary (GB) phases as well as grain sizes. Here, we have combined micromagnetic simulations and experiments to elucidate the role of excess RE (Nd/Pr) in determining the resulting hard magnetic properties of Nd–Pr–Fe–B melt-spun ribbons. The intrinsic coercivity (H c ) at room temperature significantly enhanced from 9.7 kOe to 15.3 kOe with the increase in the Nd/Pr content. Furthermore, the effect of non-magnetic grain refining refractory carbide (TiC) on both the microstructure and magnetic hardening was studied. The addition of TiC showed a very high coercivity H c of up to 19.0 kOe at room temperature. Micromagnetic simulation indicates that the coercivity enhancement is mainly due to the reduction of inter-grain magnetic interaction, which is due to the RE-rich nonmagnetic grain boundary (GB) phase and/or TiC distributed at the GB. This work provides useful information on the roles of non-magnetic grain boundary phases for improving the coercivity of Nd–Pr–Fe–B magnets. Combined with experimental and modeling results, we have discussed the mechanism responsible for the enhancements in coercivity and the suitability of the alloys for high-performance permanent magnet development.
Applications of Nickelate perovskites for neuromorphic computing from electronic structure and Machine Learning
While the limit of Moore's law is presently being reached with current microelectronic technologies, we need to develop new paradigms that overcome this limitation. In that respect, neuromorphic computing is a concept that emulates the neural behavior and response of the human brain, and it has been recognized as a promising alternative approach. In this research project, we will perform multi-fidelity scale bridging to explore the potential use of materials with metal to insulator transition for neuromorphic applications. In particular, rare earth nickelates are promising for such purposes, as the transition in these materials is quite sensitive to a broad set of different external stimuli. Our multi-fidelity approach will bridge the high-fidelity electronic structure calculations with classical potentials. We will bridge dynamical mean field theory with a classical atomistic representation via a deep learning force field. The neural network is trained with energies, charges, and forces obtained by accurate electronic structure theories based on Dynamical Mean Field Theory. The configurational space is generated from known crystal phases, ab initio molecular dynamics with exchange-correlation functionals corrected with the Hubbard model, disordered phases with different concentrations of oxygen vacancies, and nonsymmetrical positions and induced strain by grain interfaces or contact with a substrate. Strategies to train the model with a reduced number of training examples are obtained from active learning methods, and new structures for improving the learning process are generated by using machine learning autoencoders. This classical potential will be validated through a diversity of electronic structure methods and represents an important step to combine the flexibility and accuracy of first-principles with the speed of classical potentials. The generated multi-fidelity surrogate model will be used to understand the role of strain, oxygen vacancies, proton doping, the variation of the crystal phase, substrate effects, vibrational effects as the octahedral rotation, grain boundaries and defect effects on the response of a Metal to Insulator Transition (MIT) in correlated materials. Long time and large-scale simulations will help understand the role of different stimuli to control the hysteresis of the MIT, as it has been experimentally suggested. Selected configurations will be analyzed with higher-level theories to provide an accurate electronic description and to study how the orbitals and charges are rearranged under different conditions.
Short-Term Groundwater Level Fluctuations Drive Subsurface Redox Variability
As global change processes modify the extent and functions of terrestrial-aquatic interfaces, the variability of critical and dynamic transitional zones between wetlands and uplands increases. However, it is still unclear how fluctuating water levels at these dynamic boundaries alter groundwater biogeochemical cycling. Here, we used high-temporal resolution data along gradients from wetlands to uplands and during fluctuating water levels at freshwater coastal areas to capture spatiotemporal patterns of groundwater redox potential (E h ). We observed that topography influences groundwater E h that is higher in uplands than wetlands; however, the high variability within TAI zones challenged the establishment of distinct redox zonation. Declining water levels generally decreased E h , but most locations exhibited significant E h variability, which is associated with rare instances of short-term water level fluctuations introducing oxygen. The E h -oxygen relationship showed distinct hysteresis patterns, reflecting redox poising capacity at higher E h , maintaining more oxidizing states longer than dissolved oxygen presence. Surprisingly, we observed more frequent oxidizing states in transitional areas and wetlands than in uplands. We infer that occasional oxygen entering specific wetland-upland boundaries acts as critical biogeochemical control points. Finally, high-resolution data can capture such rare yet significant biogeochemical instances, supporting redox-informed models and advancing the predictability of climate change feedback.
The nonlinear mechanics of highly extensible plant epidermal cell walls
Plant epidermal cell walls maintain the mechanical integrity of plants and restrict organ growth. Mechanical analyses can give insights into wall structure and are inputs for mechanobiology models of plant growth. To better understand the intrinsic mechanics of epidermal cell walls and how they may accommodate large deformations during growth, we analyzed a geometrically simple material, onion epidermal strips consisting of only the outer (periclinal) cell wall, ~7 μm thick. With uniaxial stretching by >40%, the wall showed complex three-phase stress–strain responses while cyclic stretching revealed reversible and irreversible deformations and elastic hysteresis. Stretching at varying strain rates and temperatures indicated the wall behaved more like a network of flexible cellulose fibers capable of sliding than a viscoelastic composite with pectin viscosity. We developed an analytic framework to quantify nonlinear wall mechanics in terms of stiffness, deformation, and energy dissipation, finding that the wall stretches by combined elastic and plastic deformation without compromising its stiffness. We also analyzed mechanical changes in slightly dehydrated walls. Their extension became stiffer and more irreversible, highlighting the influence of water on cellulose stiffness and sliding. This study offers insights into the structure and deformation modes of primary cell walls and presents a framework that is also applicable to tissues and whole organs.
Local Chemical Clustering Enabled Ultrahigh Capacitive Energy Storage in Pb-Free Relaxors
Designing Pb-free relaxors with both a high capacitive energy density (W rec ) and high storage efficiency (η) remains a remarkable challenge for cutting-edge pulsed power technologies. Local compositional heterogeneity is crucial for achieving complex polar structure in solid solution relaxors, but its role in optimizing energy storage properties is often overlooked. Here, in this paper, we report that an exceptionally high W rec of 15.2 J cm –3 along with an ultrahigh η of 91% can be achieved through designing local chemical clustering in Bi 0.5 Na 0.5 TiO 3 –BaTiO 3 -based relaxors. A three-dimensional atomistic model derived from neutron/X-ray total scattering combined with reverse Monte Carlo method reveals the presence of subnanometer scale clustering of Bi, Na, and Ba, which host differentiated polar displacements, and confirming the prediction by density functional theory calculations. This leads to a polar state with small polar clusters and strong length and direction fluctuations in unit-cell polar vectors, thus manifesting improved high-field polarizability, steadily reduced hysteresis, and high breakdown strength macroscopically. The favorable polar structure features also result in a unique field-increased η, excellent stability, and superior discharge capacity. Our work demonstrates that the hidden local chemical order exerts a significant impact on the polarization characteristic of relaxors, and can be exploited for accessing superior energy storage performance.
Pore characterization of the Marcellus Shale by nitrogen adsorption and prediction of its gas storage capacity
In a shale gas reservoir, pore characterization is an important factor used to determine gas storage capacity. However, the nanometer (nm)-scale pore system in shale is difficult to explore by traditional optical, scanning electron microscopy, or even nuclear magnetic resonance well logging. We have investigated the pore structure and storage capacity of the Marcellus Shale through integration of petrophysical analysis from laboratory and well-logging data and nitrogen adsorption. The isotherm of Marcellus Shale is a composite isotherm, which has features of type I, type II, and type IV isotherms with type H4 of the hysteresis loop, suggesting slit-like pores developed in the Marcellus Shale. Quantitative analysis of pore volumes from the nitrogen adsorption indicates that density porosity may be more properly used to approximate the shale porosity and estimate the shale gas volume. In addition, the specific surface area, micropore, and mesopore volumes have a positive relationship with the kerogen volume and total organic content (TOC). By using the Langmuir and Brunauer-Emmet-Teller models, the simulated result indicates that the higher adsorbed quantity of the Marcellus Shale could be the result of the increase of micropore volume contributed, by the increase of kerogen or TOC content. The proposed equations rapidly compute TOC, a key parameter to predict gas storage capacity in overmature shale such as the Marcellus Shale.
Cation reordering instead of phase transitions: Origins and implications of contrasting lithiation mechanisms in 1D ζ- and 2D α-V 2 O 5
Substantial improvements in cycle life, rate performance, accessible voltage, and reversible capacity are required to realize the promise of Li-ion batteries in full measure. Here, we have examined insertion electrodes of the same composition (V 2 O 5 ) prepared according to the same electrode specifications and comprising particles with similar dimensions and geometries that differ only in terms of their atomic connectivity and crystal structure, specifically two-dimensional (2D) layered α-V 2 O 5 that crystallizes in an orthorhombic space group and one-dimensional (1D) tunnel-structured ζ-V 2 O 5 crystallized in a monoclinic space group. By using particles of similar dimensions, we have disentangled the role of specific structural motifs and atomistic diffusion pathways in affecting electrochemical performance by mapping the dynamical evolution of lithiation-induced structural modifications using ex situ scanning transmission X-ray microscopy, operando synchrotron X-ray diffraction measurements, and phase-field modeling. We find the operation of sharply divergent mechanisms to accommodate increasing concentrations of Li-ions: a series of distortive phase transformations that result in puckering and expansion of interlayer spacing in layered α-V 2 O 5 , as compared with cation reordering along interstitial sites in tunnel-structured ζ-V 2 O 5 . By alleviating distortive phase transformations, the ζ-V 2 O 5 cathode shows reduced voltage hysteresis, increased Li-ion diffusivity, alleviation of stress gradients, and improved capacity retention. The findings demonstrate that alternative lithiation mechanisms can be accessed in metastable compounds by dint of their reconfigured atomic connectivity and can unlock substantially improved electrochemical performance not accessible in the thermodynamically stable phase.
Ribbon Wrinkling Origin and Its Effect on Tape-Wound Core Shape
Improved understanding of advanced manufacturing techniques is needed to fabricate next- generation soft magnetic tape-wound cores. These utilize metal amorphous nano-composites (MANCs) in the form of long thin ribbons. MANCs exhibit attractive soft magnetic properties for use in high frequency and high power density magnetic components. Of particular interest here, the permeability and hysteresis of MANC ribbons can be tuned in a strain annealing process. An unexpected consequence is that wider ribbons develop longitudinal wrinkle patterns. This can substantially reduce the tape-wound core stacking factor. However, when winding a wrinkled ribbon into a toroidal core, the wrinkles can completely flatten, or crinkle. By this phenomenon, the stacking factor can be recovered. To understand the crinkling effect we have developed analytical and finite element analysis (FEA) models. Experiments with known boundary conditions demonstrate the transition from wrinkled to crinkled versus winding curvature. The models utilize an elastic modulus measured via ribbon tensile testing and a ribbon thickness value measurement made by profilometry. The analytical model provides insight into the crinkling effect but cannot explain the length of the transition region from wrinkling to crinkling. With FEA, we successfully predict the transition region and depending on wrinkling amplitude can determine when a ribbon will wind into a useable core. Such mechanics-based insight provides critical feedback for allowable processing parameters in the strain annealing process.
Implications of a two-fluid heat diffusion model for RF condensation effects in magnetic islands
Theoretical calculations have predicted an “RF condensation” effect through which the temperature perturbation and current drive may be nonlinearly enhanced in electron cyclotron (EC) heated magnetic islands. Previously, two-fluid effects had been neglected in the OCCAMI code used to model RF condensation. For realistic experimental conditions, we show that two-fluid effects in an EC heated plasma may have a major impact on RF condensation. Less collisional plasmas, where electron and ion temperatures are decoupled, exhibit an enhanced linear temperature perturbation in the island, and an even stronger nonlinear enhancement of the perturbed temperature. This can occur even when nonlinear effects are small in the single-fluid limit. We also calculate corresponding hysteresis effects. Finally, we demonstrate that other physical effects, including the rotation of the magnetic island and the Gaussian spread of the beam from a gyrotron, can significantly decrease the predicted observable RF condensation effect.
Zero Crossing Steps and Anomalous Shapiro Maps in Graphene Josephson Junctions
The AC Josephson effect manifests itself in the form of “Shapiro steps” of quantized voltage in Josephson junctions subject to radio frequency (RF) radiation. This effect presents an early example of a driven–dissipative quantum phenomenon and is presently utilized in primary voltage standards. Shapiro steps have also become one of the standard tools to probe junctions made in a variety of novel materials. Here we study Shapiro steps in a widely tunable graphene-based Josephson junction in which the high- frequency dynamics is determined by the on-chip environment. We investigate the variety of patterns that can be obtained in this well-understood system depending on the carrier density, temperature, RF frequency, and magnetic field. Although the patterns of Shapiro steps can change drastically when just one parameter is varied, the overall trends can be understood and the behaviors straightforwardly simulated, showing some key differences from the conventional RCSJ model. The resulting understanding may help interpret similar measurements in more complex materials.
Rapid custom prototyping of soft poroelastic biosensor for simultaneous epicardial recording and imaging
Abstract The growing need for the implementation of stretchable biosensors in the body has driven rapid prototyping schemes through the direct ink writing of multidimensional functional architectures. Recent approaches employ biocompatible inks that are dispensable through an automated nozzle injection system. However, their application in medical practices remains challenged in reliable recording due to their viscoelastic nature that yields mechanical and electrical hysteresis under periodic large strains. Herein, we report sponge-like poroelastic silicone composites adaptable for high-precision direct writing of custom-designed stretchable biosensors, which are soft and insensitive to strains. Their unique structural properties yield a robust coupling to living tissues, enabling high-fidelity recording of spatiotemporal electrophysiological activity and real-time ultrasound imaging for visual feedback. In vivo evaluations of custom-fit biosensors in a murine acute myocardial infarction model demonstrate a potential clinical utility in the simultaneous intraoperative recording and imaging on the epicardium, which may guide definitive surgical treatments.
Giant spontaneous polarization for enhanced ferroelectric properties of biaxially oriented poly(vinylidene fluoride) by mobile oriented amorphous fractions
Poly(vinylidene fluoride) (PVDF) and its random copolymers exhibit the most distinctive ferroelectric properties; however, their spontaneous polarization (60–105 mC m -2 ) is still inferior to those (>200 mC m -2 ) of the ceramic counterparts. In this work, we report an unprecedented spontaneous polarization ( P s = 140 mC m -2 ) for a highly poled biaxially oriented PVDF (BOPVDF) film, which contains a pure β crystalline phase. Given the crystallinity of ~0.52, the P s for the β phase ( P s,β ) is calculated to be 279 mC m -2 , if a simple two-phase model of semicrystalline polymers is assumed. This high P s,β is invalid, because the theoretical limit of P s,β is 185 mC m -2 , as calculated by density functional theory. To explain such a high P s for the poled BOPVDF, a third component in the amorphous phase must participate in the ferroelectric switching to contribute to the P s . Namely, an oriented amorphous fraction (OAF) links the lamellar crystal and the mobile amorphous fraction. From the hysteresis loop study, the OAF content was determined to be ~0.28, more than 50% of the amorphous phase. Because of the high polarizability of the OAFs, the dielectric constant of the poled BOPVDF reached nearly twice the value of conventional PVDF. Overall, the fundamental knowledge obtained from this study will provide a solid foundation for the future development of PVDF-based high performance electroactive polymers for wearable electronics and soft robotic applications.