Boosting Coercivity of 3D Printed Hard Magnets through Nano-Modification of the Powder Feedstock.

The demand for strong, compact permanent magnets essential for the energy transition drives innovation in magnet manufacturing. Additive manufacturing, particularly Powder Bed Fusion of metals using a laser beam (PBF-LB/M), offers potential for near-net-shaped Nd-Fe-B permanent magnets but often falls short compared to conventional methods. A less explored strategy to enhance these magnets is feedstock modification with nanoparticles.

Chemomechanical damage prediction from phase-field simulation video sequences using a deep-learning-based methodology.

Understanding the failure mechanisms of lithium-ion batteries is essential for their greater adoption in diverse formats. Operando X-ray and electron microscopy enable the evaluation of concentration, phase, and stress heterogeneities in electrode architectures. Phase-field models are commonly used to capture multi-physics coupling including the interplay between electrochemistry and mechanics.

Dislocation Density-Mediated Functionality in Single-Crystal BaTiO.

Unlike metals where dislocations carry strain singularity but no charge, dislocations in oxide ceramics are characterized by both a strain field and a local charge with a compensating charge envelope. Oxide ceramics with their deliberate engineering and manipulation are pivotal in numerous modern technologies such as semiconductors, superconductors, solar cells, and ferroics. Dislocations facilitate plastic deformation in metals and lead to a monotonous increase in the strength of metallic materials in accordance with the widely recognized Taylor hardening law.

Variational quantitative phase-field modeling of nonisothermal sintering process.

Phase-field modeling has become a powerful tool in describing the complex pore-structure evolution and the intricate multiphysics in nonisothermal sintering processes. However, the quantitative validity of conventional variational phase-field models involving diffusive processes is a challenge. Artificial interface effects, like the trapping effects, may originate at the interface when the kinetic properties of two opposing phases are different.

Intrinsic-Strain Engineering by Dislocation Imprint in Bulk Ferroelectrics.

We report an intrinsic strain engineering, akin to thin filmlike approaches, via irreversible high-temperature plastic deformation of a tetragonal ferroelectric single-crystal BaTiO_{3}. Dislocations well-aligned along the [001] axis and associated strain fields in plane defined by the [110]/[1[over ¯]10] plane are introduced into the volume, thus nucleating only in-plane domain variants. By combining direct experimental observations and theoretical analyses, we reveal that domain instability and extrinsic degradation processes can both be mitigated during the aging and fatigue processes, and demonstrate that this requires careful strain tuning of the ratio of in-plane and out-of-plane domain variants.

Giant Magnetocaloric Effect in Magnets Down to the Monolayer Limit.

2D magnets can potentially revolutionize information technology, but their potential application to cooling technology and magnetocaloric effect (MCE) in a material down to the monolayer limit remain unexplored. Herein, it is revealed through multiscale calculations the existence of giant MCE and its strain tunability in monolayer magnets such as CrX (X = F, Cl, Br, I), CrAX (A = O, S, Se; X = F, Cl, Br, I), and Fe GeTe . The maximum adiabatic temperature change ( ), maximum isothermal magnetic entropy change, and specific cooling power in monolayer CrF are found as high as 11 K, 35 µJ m  K , and 3.

Chemistry-mechanics-geometry coupling in positive electrode materials: a scale-bridging perspective for mitigating degradation in lithium-ion batteries through materials design.

Despite their rapid emergence as the dominant paradigm for electrochemical energy storage, the full promise of lithium-ion batteries is yet to be fully realized, partly because of challenges in adequately resolving common degradation mechanisms. Positive electrodes of Li-ion batteries store ions in interstitial sites based on redox reactions throughout their interior volume. However, variations in the local concentration of inserted Li-ions and inhomogeneous intercalation-induced structural transformations beget substantial stress.

Multivariate hyperspectral data analytics across length scales to probe compositional, phase, and strain heterogeneities in electrode materials.

The origins of performance degradation in batteries can be traced to atomistic phenomena, accumulated at mesoscale dimensions, and compounded up to the level of electrode architectures. Hyperspectral X-ray spectromicroscopy techniques allow for the mapping of compositional variations, and phase separation across length scales with high spatial and energy resolution. We demonstrate the design of workflows combining singular value decomposition, principal-component analysis, k-means clustering, and linear combination fitting, in conjunction with a curated spectral database, to develop high-accuracy quantitative compositional maps of the effective depth of discharge across individual positive electrode particles and ensembles of particles.

Anisotropic dislocation-domain wall interactions in ferroelectrics.

Dislocations are usually expected to degrade electrical, thermal and optical functionality and to tune mechanical properties of materials. Here, we demonstrate a general framework for the control of dislocation-domain wall interactions in ferroics, employing an imprinted dislocation network. Anisotropic dielectric and electromechanical properties are engineered in barium titanate crystals via well-controlled line-plane relationships, culminating in extraordinary and stable large-signal dielectric permittivity (≈23100) and piezoelectric coefficient (≈2470 pm V).

Cation reordering instead of phase transitions: Origins and implications of contrasting lithiation mechanisms in 1D ζ- and 2D α-VO.

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 (VO) 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-VO that crystallizes in an orthorhombic space group and one-dimensional (1D) tunnel-structured ζ-VO 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, synchrotron X-ray diffraction measurements, and phase-field modeling.

Effect of crystallite geometries on electrochemical performance of porous intercalation electrodes by multiscale operando investigation.

Lithium-ion batteries are yet to realize their full promise because of challenges in the design and construction of electrode architectures that allow for their entire interior volumes to be reversibly accessible for ion storage. Electrodes constructed from the same material and with the same specifications, which differ only in terms of dimensions and geometries of the constituent particles, can show surprising differences in polarization, stress accumulation and capacity fade. Here, using operando synchrotron X-ray diffraction and energy dispersive X-ray diffraction (EDXRD), we probe the mechanistic origins of the remarkable particle geometry-dependent modification of lithiation-induced phase transformations in VO as a model phase-transforming cathode.

Nanoparticle Tracing during Laser Powder Bed Fusion of Oxide Dispersion Strengthened Steels.

The control of nanoparticle agglomeration during the fabrication of oxide dispersion strengthened steels is a key factor in maximizing their mechanical and high temperature reinforcement properties. However, the characterization of the nanoparticle evolution during processing represents a challenge due to the lack of experimental methodologies that allow in situ evaluation during laser powder bed fusion (LPBF) of nanoparticle-additivated steel powders. To address this problem, a simulation scheme is proposed to trace the drift and the interactions of the nanoparticles in the melt pool by joint heat-melt-microstructure-coupled phase-field simulation with nanoparticle kinematics.

Control of polarization in bulk ferroelectrics by mechanical dislocation imprint.

Defects are essential to engineering the properties of functional materials ranging from semiconductors and superconductors to ferroics. Whereas point defects have been widely exploited, dislocations are commonly viewed as problematic for functional materials and not as a microstructural tool. We developed a method for mechanically imprinting dislocation networks that favorably skew the domain structure in bulk ferroelectrics and thereby tame the large switching polarization and make it available for functional harvesting.

Impedance Modeling of Solid-State Electrolytes: Influence of the Contacted Space Charge Layer.

Understanding the interfacial impedance between the solid electrolyte and the electrode is a critical issue for the design of solid-state batteries. We propose a new equivalent circuit model that treats the interface not only as a capacitor but also includes the space charge layer resistance and the resultant polarization resistance. Moreover, the elements of the circuit model are quantified by the physical quantities based on the recently proposed modified Planck-Nernst-Poisson (MPNP) model, which includes the effect of the unoccupied regular lattice sites (vacancies) in the electro-diffusion problem and takes both the ion and electron contributions into the account.

Transmission Electron Microscopy Analysis of Thermally Decaying Polycrystalline Platinum Nanowires.

Owing to their large surface area, continuous conduction paths, high activity, and pronounced anisotropy, nanowires are pivotal for a wide range of applications, yet far from thermodynamic equilibrium. Their susceptibility toward degradation necessitates an in-depth understanding of the underlying failure mechanisms to ensure reliable performance under operating conditions. In this study, we present an in-depth analysis of the thermally triggered Plateau-Rayleigh-like morphological instabilities of electrodeposited, polycrystalline, 20-40 nm thin platinum nanowires using transmission electron microscopy in a controlled temperature regime, ranging from 25 to 1100 °C.

Unprecedented and highly stable lithium storage capacity of (001) faceted nanosheet-constructed hierarchically porous TiO/rGO hybrid architecture for high-performance Li-ion batteries.

Active crystal facets can generate special properties for various applications. Herein, we report a (001) faceted nanosheet-constructed hierarchically porous TiO/rGO hybrid architecture with unprecedented and highly stable lithium storage performance. Density functional theory calculations show that the (001) faceted TiO nanosheets enable enhanced reaction kinetics by reinforcing their contact with the electrolyte and shortening the path length of Li diffusion and insertion-extraction.

Origins of the Inverse Electrocaloric Effect.

The occurrence of the inverse (or negative) electrocaloric effect, where the isothermal application of an electric field leads to an increase in entropy and the removal of the field decreases the entropy of the system under consideration, is discussed and analyzed. Inverse electrocaloric effects have been reported to occur in several cases, for example, at transitions between ferroelectric phases with different polarization directions, in materials with certain polar defect configurations, and in antiferroelectrics. This counterintuitive relationship between entropy and applied field is intriguing and thus of general scientific interest.

Enabling nanoscale flexoelectricity at extreme temperature by tuning cation diffusion.

Any dielectric material under a strain gradient presents flexoelectricity. Here, we synthesized 0.75 sodium bismuth titanate -0.

Analytical prediction of the piezoelectric d response of fluoropolymer arrays with tubular air channels.

The present study is focused on tubular multi-channel arrays composed of commercial fluoropolymer (FEP) tubes with different wall thickness. After proper charging in a high electric field, such tubular structures exhibit a large piezoelectric [Formula: see text] coefficient significantly exceeding the values of classical polymer ferroelectrics and being even comparable to conventional lead-free piezoceramics. The quasistatic piezoelectric [Formula: see text] coefficient was theoretically derived and its upper limits were evaluated considering charging and mechanical properties of the arrays.

Revealing the core-shell interactions of a giant strain relaxor ferroelectric 0.75BiNaTiO-0.25SrTiO.

Lead-free relaxor ferroelectrics that feature a core-shell microstructure provide an excellent electromechanical response. They even have the potential to replace the environmentally hazardous lead-zirconia-titanate (PZT) in large strain actuation applications. Although the dielectric properties of core-shell ceramics have been extensively investigated, their piezoelectric properties are not yet well understood.

A constraint-free phase field model for ferromagnetic domain evolution.

A continuum constraint-free phase field model is proposed to simulate the magnetic domain evolution in ferromagnetic materials. The model takes the polar and azimuthal angles (,), instead of the magnetization unit vector (,,), as the order parameters. In this way, the constraint on the magnetization magnitude can be exactly satisfied automatically, and no special numerical treatment on the phase field evolution is needed.