Search

An elastomeric quasi-solid electrolyte was fabricated by the incorporation of LiDFOB. LiDFOB facilitated uniform lithium deposition morphology and decomposed to form a LiF-rich CEI to enhance the high-voltage (4.7 V) battery performance.

It is generally accepted that there is always an optimal concentration of transition metal substitution for the best possible electrochemical performance in cathode materials. This mechanism is crucial, yet normally overlooked. Herein we present a model based on Fe substitution in Na3V2(PO4)2F3 (Na3V2-2xFe2x(PO4)2F3), with the optimal stoichiometry at x=0.03, and discover this optimal concentration is mainly determined by the volcanic electronic conductivity and electron activation energy. Experimental measurements discover the electron charge transfer process from V to Fe ions. Initially, Fe ions hog the electrons upon increasing substitution, but gradually the overwhelming of the charge transfer leads to the drop of electron transition ability of the major V ions. First-principle calculations confirm the volcanic trend and charge transfer process in electronic properties, resulting in the Fermi level moves close to conduction band and then moves away in n-type Na3V2(PO4)2F3 crystal upon increasing substitution. Meanwhile, in situ electrochemical impedance spectroscopy detects the Na+ diffusivity increases monotonously upon increasing substitution. These findings unravel the mechanism for optimum transition metal substitution, providing a new understanding for similar phenomena in other cathode materials.

Lateral heterostructures of two-dimensional (2D) materials, integrating different phases or materials into a single piece of nanosheet, have attracted intensive research interests for electronic devices. Extending the 2D lateral heterostructures to spintronics demands more diverse electromagnetic properties of 2D materials. In this paper, using density functional theory calculations, we survey all IV, V, and VI group transition metal dichalcogenides (TMDs) and discover that CrS2 has the most diverse electronic and magnetic properties: antiferromagnetic (AFM) metallic 1T phase, non-magnetic (NM) semiconductor 2H phase, and ferromagnetic (FM) semiconductor 1T′ phase with a Curie temperature of ~1000 K. Interestingly, we find that a tensile or compressive strain can turn the 1T′ phase into a spin-up or spin-down half-metal. Such strain tunability can be attributed to the lattice deformation under tensile/compressive strain that selectively promotes the spin-up/spin-down VBM (valence band bottom) orbital interactions. The diverse electromagnetic properties and the strain tunability enable strain-controlled spintronic devices using a single piece of CrS2 nanosheet with improved energy efficiency. As a demo, a prototypical design of the spin-valve logic device is presented. It offers a promising solution to address the challenge of high energy consumption in miniaturized spintronic devices.

Among the intricately coupled thermoelectric parameters, carrier effective mass (m*) and carrier density (n) are two key parameters to determine the electrical transport properties. To enhance the broad-temperature thermoelectric performance in n-type PbSe, this work elaborately optimizes its power factor with the intrinsically proportional relationship between carrier effective mass and carrier density, n ∼ (m*)3/2. Herein, the carrier effective mass in n-type PbSe is first optimized with Sn alloying and undergoes a decrease from ∼0.34me in PbSe to ∼0.25me in Pb0.77Sn0.23Se because of band sharpening. This reduced carrier effective mass contributes to an obvious enhancement of carrier mobility, thereby boosting the maximum power factor from ∼16.8 μW cm−1 K−2 in PbSe to ∼20.5 μW cm−1 K−2 in Pb0.85Sn0.15Se. Moreover, to match the reduced carrier effective mass in n-type Pb0.85Sn0.15Se, its carrier density is well tuned with Ag counter doping, which further facilitates a high average power factor in the whole working temperature range. The average power factor in Pb0.85Sn0.15Se systems increases from ∼15.6 μW cm−1 K−2 with a carrier density of ∼6.21 × 1019 cm−3 to ∼17.6 μW cm−1 K−2 with a carrier density of ∼2.12 × 1019 cm−3 at 300–873 K. Finally, an average ZT (ZTave) of ∼0.95 is achieved in the n-type Pb0.85Sn0.15Se sample at 300–873 K, and the sample outperforms most other n-type PbSe-based thermoelectric materials.

Two-dimensional materials with ferroelectric properties break the size effect of conventional ferroelectric materials and unlock unprecedented potentials of ferroelectric-related application at small length scales. Using first-principles calculations, a sliding-induced ferroelectric-to-antiferroelectric behavior in bilayer group-IV monochalcogenides (MX, with M = Ge, Sn and X = S, Se) is discovered. Upon this mechanism, the top layer exhibits a reversible intralayer ferroelectric switching, leading to a reversible transition between the ferroelectric and antiferroelectric states in the bilayer MXs. Further results show that the interlayer van der Waals interaction, which is usually considered to be weak, can actually generate an in-plane lattice distortion and thus cause the breaking/forming of intralayer covalent bonds in the top layer, leading to the observed anomalous phenomenon. This unique property has advantages for energy harvesting over existing piezoelectric and triboelectric nanogenerators. The interlayer sliding-induced big polarization change (40 μC cm−2) and ultrahigh polarization changing rate generate an open-circuit voltage two orders of magnitude higher than that of MoS2-based nanogenerators. The theoretical prediction of power output for this bilayer MXs at a moderate sliding speed 1 m s−1 is four orders of magnitude higher than the MoS2 nanogenerator, indicating great potentials in energy harvesting applications.

In this study, the high-speed impact behavior and microstructure evolution of an extruded Mg-7Sn-5Zn-3Al alloy were investigated under different strain rates (1626-4126 s−1) using a Split Hopkinson pressure bar. The experimental results indicated that the number of twins and dynamic recrystallization (DRX) increased, while the average grain size of the extruded alloy continuously decreased with the increase in the strain rates. In addition, the texture type of the extruded alloy transformed from (0001) to (11-20) during impacts. The high-speed impact behavior of the extruded alloy was found to strongly depend on the strain rate at room temperature. The strain rate sensitivity (SRS) changed from positive to negative with the increase in the strain rate. The negative SRS was mainly attributed to the DRX and the formation of micro-cracks at high strain rates (3712 s−1< $$\dot{\varepsilon }$$

Piezoelectric vibration energy harvesting has attracted considerable attention because of its prospects in self-powered electronic applications. There are a many low-velocity waters in nature, such as rivers, seas and oceans, which contain abundant hydrokinetic energy. In this paper, an optimal geometric piezoelectric beam combining magnetic excitation is identified and applied to a vortex-induced vibration energy harvester (ViVEH) for low velocity water flow, which is composed of a continuous variable-width piezoelectric beam carrying a cylindrical bluff body. The finite element simulation and experiment are first carried out to study the harvesting characteristics of the designed variable-width beam ViVEH without considering the magnetic excitation. The influence of the width-ratio and flow velocity on the harvesting voltage is studied in detail. The optimal structure, a ViVEH equipped with triangular piezoelectric beam, is then obtained by the superior energy harvesting performance for low velocity water flow. From the experimental results, at a flow velocity of 0.6 m/s, the highest root mean square (RMS) voltage and RMS voltage per unit area are 19.9 V and 0.07 V/mm2, respectively. Furthermore, magnetic excitation is introduced to improve the scavenging performance of the optimal triangular beam ViVEH, different polarity arrangements are compared, and the optimal case, the arrangement of horizontal repulsion and vertical attraction (HR-VA), is obtained. This case can scavenge the highest power of 173 μW at a flow velocity of 0.5 m/s, which is increased by 127% compared to a conventional constant-width beam ViVEH with no magnetic excitation.

Descriptors play a central role in constructing composition-structure-property relationships to guide materials design. We propose a materials descriptor, δτ , for the composition dependence of the...

Excellent energy storage performance of dielectric capacitors is highly desired in all kinds of energy storage devices. In this study, Sr(Sc0.5Nb0.5)O3 was introduced to enhance the energy storage properties of (Bi0.47La0.03Na0.5)0.94Ba0.06TiO3 (BLNBT) ceramics. All ceramic samples were sintered densely, and the phase structure, microstructure, dielectric and ferroelectric properties were then systematically investigated. Two distinct dielectric anomaly peaks, which are detected from the dielectric properties as a function of temperature, suggest not only a phase transition, but also indicate typical relaxor features. The breakdown strength is significantly improved, and the polarization versus electric field hysteresis loops become slim with the increasing content of SSN. The optimum energy storage performance is achieved in 0.85BLNBT–0.15SSN ceramic with the recoverable energy density of 1.83 J/cm3 and energy efficiency of 82.32% under a moderate electric field of 185 kV/cm. The excellent energy storage performance of 0.85BLNBT–0.15SSN ceramic makes it a promising candidate material for advanced pulsed power capacitors.

Vibration energy harvesting has attracted considerable attention because of its application prospects for charging or powering micro-electro-mechanical system. Abundant hydrokinetic energy of water at low velocity is contained in the fluid environment, such as rivers and oceans, which are widely existing in nature. In this paper, a flow-induced piezoelectric vibration energy harvester (PVEH) with magnetic force enhancement, which is integrated by piezoelectric beam, circular cylinder bluff body and magnets, is proposed and experimental investigated. It could transfer the hydrokinetic energy, both the vortex-induced vibration and magnetic force excitation underwater, into electricity. First, the frequency sweep experiment of the piezoelectric cantilever beam is carried out to determine the resonance frequency where the effect of magnetic force on the vibration characteristic is obtained. Furthermore, the flow-induced vibration experiment platform is setup and the energy harvesting performance of the PVEH is investigated in detail. The effects of the magnet property, flow velocity and the magnetic poles distance on the vibration frequency and the acquisition voltage are demonstrated and discussed. The results show that it could improve the harvesting performance by introducing magnetic force. It has advantages in higher output voltage for the flow-induced PVEH, especially in low velocity water flow, when the flow velocity is 0.35 m/s, the PVEH under attractive magnetic force with magnetic distance of 20 mm scavenges the higher acquisition voltage of 5.2 V, which is increased by 225% than the PVEH with non-magnetic. The results can be applied to guide further fabrication process and optimized design of the proposed flow-induced PVEH underwater with low flow velocity.

Ferroelectric (FE) materials, especially ABO3 FE perovskite oxides, have been extensively studied for their important applications in memory devices, electronics and sensors. However, the integration of FE perovskite oxides into miniaturized memory and electronic devices has been impeded by the critical thickness limitation, as out-of-plane ferroelectricity in most FE perovskite oxides will disappear when the oxide thin film thickness is below a critical value. On the other side, CuInP2S6 (CIPS) nano-flake, a prototypical two-dimensional (2D) FE material, has recently been demonstrated to display stable out-of-plane ferroelectricity at the atomic layer thickness by experiment, which offers a new candidate for developing FE devices in the 2D nanoscale regime. Herein, after investigation of the structural and ferroelectric properties of 2D CIPS layers, especially the interactions between out-of-plane polarization and the corresponding depolarization field using first-principles calculations, we reveal that out-of-plane ferroelectricity can even persist in the CIPS monolayer, which is only 3.4 A in thickness. Moreover, in order to explore the potential application of 2D FE CIPS layers as minimized FE devices, we design an ultrathin ferroelectric tunneling junction (FTJ) composed of a graphene/CIPS monolayer/graphene vertical van der Waals (vdW) heterostructure. Our transport simulations based on the non-equilibrium Green's function formalism predict that such an ultrathin FTJ device can still exhibit the typical tunneling electroresistance (TER) effect, where tunneling current strongly depends on the direction of FE polarization. Our work not only elucidates the origin of stable out-of-plane ferroelectricity appearing in 2D CIPS layers, but also demonstrates the practical application of a CIPS based 2D FTJ as a miniaturized, multi-functional and low-power consumption memory device for modern electronics.

The 1T′ phase of transition metal dichalcogenides (TMDs) is a low symmetry charge density wave (CDW) phase, which can be viewed as a periodically distorted structure (Peierls distortion) of the high symmetry 1T phase. In this paper, using density functional theory (DFT) calculations, we report that the positive charge (hole) injection is an effective method to modulate the Peierls distortion of MoS2 1T′ for a new CDW phase and superior electromechanical properties. A new stable CDW phase is discovered at a hole doping level of 0.10 h+ per atom, named 1T′t. Hole charging and discharging can induce a reversible phase transition of MoS2 among the three phases, 1T, 1T′ and 1T′t. Such a reversible phase transition leads to superior electromechanical properties including a strain output as high as −5.8% with a small hysteresis loop, multi-step super-elasticity, and multi-shape memory effect, which are valuable in active electromechanical device designs at the nanoscale. In-depth analysis of the change of the electronic structure under hole doping was performed to understand the new CDW phase and the observed phase transition. Using charge doping to modulate the Peierls distortion in two-dimensional materials can serve as a general concept for nano-active material designs.

Ferroelastic twin boundaries often have properties that do not exist in bulk, such as superconductivity, polarity etc. Designing and optimizing domain walls can hence functionalize ferroelastic materials. Using atomistic simulations, we report that moving domain walls have magnetic properties even when there is no magnetic element in the material. The origin of a robust magnetic signal lies in polar vortex structures induced by moving domain walls, e.g., near the tips of needle domains and near domain wall kinks. These vortices generate displacement currents, which are the origin of magnetic moments perpendicular to the vortex plane. This phenomenon is universal for ionic crystals and holds for all ferroelastic domain boundaries containing dipolar moments. The magnetic moment depends on the speed of the domain boundary, which can reach the speed of sound under strong mechanical forcing. We estimate that the magnetic moment can reach several tens of Bohr magnetons for a collective thin film of 1000 lattice planes and movements of the vortex by the speed of sound. The predicted magnetic fields in thin slabs are much larger than those observed experimentally in SrTiO3/LaAlO3 heterostructures, which may be due to weak (accidental) forcing and slow changes of the domain patterns during their experiments. The dynamical multiferroic properties of ferroelastic domain walls may have the potential to be used to construct localized magnetic memory devices in future.

Ripples are a class of native structural defects widely existing in 2D materials. They originate from the out-of-plane flexibility of 2D materials introducing spatially evolving electronic structure and friction behavior. However, the effect of ripples on 2D ferroics has not been reported. Here a molecular dynamics study of the effect of ripples on the temperature-induced ferroic phase transition and stress-induced ferroic domain switching in ferroelastic-ferroelectric monolayer GeSe is presented. Ripples stabilize the short-range ferroic orders in the high-temperature phase with stronger ferroicity and longer lifetime, thereby increasing the transition temperature upon cooling. In addition, ripples significantly affect the domain switching upon loading, changing it from a highly correlated process into a ripple-driven localized one where ripples act as source of dynamical random stress. These results reveal the fundamental role of ripples on 2D ferroicity and provide theoretical guidance for ripple engineering of controlled phase transition and domain switching with potential applications in flexible 2D electronics.

Double size effects are uncovered in metastable β Ti-10V-2Fe-3Al alloy single-crystal micropillars subjected to compress along β in the Part I of this paper. In this Part II, a series of samples at different deformation stages were systematically analyzed by transmission electron microscopy (TEM) to understand the deformation mechanism for double size effects. Two distinct phase transformations were observed to take place at different stages of plastic deformation. In the initial stage, dislocation interaction with ω precipitates and deformation-induced ω variants transformation from one to another are predominant plastic deformation mechanisms when the total strain is less than 10%. As a result, high density of ω precipitates contributes to the weak size effect and the continuous stable strain-hardening behavior in the metastable β Ti-10V-2Fe-3Al alloy. In comparison, the martensitic transformation from β to α″ is induced when the critical strain reaches to 10%. The strain-induced martensitic transformation becomes primary deformation modes, which result in higher strain-hardening exponent and stronger size effect, in the second deformation stage. These results provide a new perspective of designing micro-electromechanical materials with an excellent combination of the enhanced yield strength and stable plasticity.

The effects of ω precipitates and orthorhombic (α″) martensitic transformation on stress-strain behavior were studied in metastable β Ti-10V-2Fe-3Al alloy single-crystal in submicron scales. We successfully distinguished the size effects induced by ω precipitates and α″ phase transformation through compressing the metastable β Ti-10V-2Fe-3Al along the orientation of β, which is unfavorable for α″ phase transformation. Two individual exponential curves express well the relationship between the strengthening exponents, which were regressed using the flow stresses at different ranges of plastic strains of 0.2–13% and the pillar widths, and the corresponding plastic strain. It is worth noting that the strengthening exponent jumps from 0.256 to 0.293 at 8% plastic strain. Double size effects are uncovered in metastable β Ti-10V-2Fe-3Al alloy single-crystal micropillars. The first (ω precipitate-related) size effect has been predicted with the proposed models, and the second (martensitic transformation-induced) size effect is interpreted with the modified Liu's equation.

Stacking fault energy (SFE) plays an important role in deformation mechanisms and mechanical properties of face-centered cubic (fcc) metals and alloys. In many concentrated fcc alloys, the SFEs determined from density functional theory (DFT) calculations and experimental methods are found having opposite signs. Here, we show that the negative SFE by DFT reflects the thermodynamic instability of the fcc phase relative to the hexagonal close-packed one; while the experimentally determined SFEs are restricted to be positive by the models behind the indirect measurements. We argue that the common models underlying the experimental measurements of SFE fail in metastable alloys. In various concentrated solid solutions, we demonstrate that the SFEs obtained by DFT calculations correlate well with the primary deformation mechanisms observed experimentally, showing a better resolution than the experimentally measured SFEs. Furthermore, we believe that the negative SFE is important for understanding the abnormal behaviors of partial dislocations in metastable alloys under deformation. The present work advances the fundamental understanding of SFE and its relation to plastic deformations, and sheds light on future alloy design by physical metallurgy.

Herein, we demonstrate how to predict and experimentally validate phase diagrams for multi‐component systems from a high‐dimensional virtual space of all possible phase diagrams involving several elements based on small existing experimental data. The experimental data for bulk phases for known systems represents a sampling from this space, and screening the space allows multi‐component phase diagrams with given design criteria to be built. This approach uses machine learning methods to predict phase diagrams and Bayesian experimental design to minimize experiments for refinement and validation, all within an active learning loop. The approach is proven by predicting and synthesizing the ferroelectric ceramic system (1‐ω)(Ba0.61Ca0.28Sr0.11TiO3)‐ω(BaTi0.888Zr0.0616Sn0.0028Hf0.0476O3) with a relatively high transition temperature and triple point, as well as the NiTi‐based pseudo‐binary phase diagram (1‐ω)(Ti0.309Ni0.485Hf0.20Zr0.006)‐ω(Ti0.309Ni0.485Hf0.07Zr0.068Nb0.068) designed for high transition temperature (ω ⩽ 1). Each phase diagram is validated and optimized through only three new experiments. The complexity of these compounds is beyond the reach of today's computational methods., A machine learning‐based approach is proposed to predict all possible phase diagrams of a given multi‐component system from a high‐dimensional virtual space. By quickly screening the space, a specific phase diagram with given design criteria can be constructed. Bayesian experimental design is then employed to refine the phase diagram with as few experiments as possible.

Lead-based organic-inorganic hybrid perovskite materials are widely applied in solar cells due to their excellent optoelectronic properties. These materials usually appear ferroelectricity with the built-in electric field, which can be used to improve the power conversion efficiency (PCE) of solar cells. However, the toxicity of lead has severely hampered their applications. Hence, it is of utmost significance to explore novel organic-inorganic hybrid perovskite materials with non-toxicity, ferroelectricity, and narrow bandgap at room temperature to enhance the PCE for broad practical applications. Herein, we reported a lead-free hybrid molecular ferroelectric material, i.e. (C5N2H9)3Bi2I9, with zero-dimensional perovskite-like structure. (C5N2H9)3Bi2I9 undergoes first-order ferroelectric phase transition with a Curie temperature of 327 K. Moreover, the dielectric constants of (C5N2H9)3Bi2I9 exhibit a step-like anomaly varied between the high-temperature paraelectric phase and the low-temperature ferroelectric phase. Furthermore, (C5N2H9)3Bi2I9 demonstrates a narrow bandgap of 2.1 eV. Hence, the as-reported novel member of the organic-inorganic hybrid family renders great promise for optoelectronic devices.

Enhancing the electromechanical response by engineering domain boundaries in multiferroics has become a highly active research field in recent years. The starting point is the discovery that ferroelastic twin walls are polar inside a nonpolar matrix. The density of such twin walls is then greatly enhanced by forming complex twin patterns. Our computer simulations show that the interaction of nanocavities with differently charged configurations with twin boundaries generates strong piezoelectricity in ferroelastic (nonferroelectric) crystals. Cavity-induced domain patterns statistically break the inversion symmetry of a sample even when the cavities themselves obey inversion symmetry with relatively weak emerging piezoelectricity $(d\ensuremath{\sim}{10}^{\ensuremath{-}3}\phantom{\rule{0.16em}{0ex}}\mathrm{pm}/\mathrm{V})$ . Stronger piezoelectricity occurs in noncentrosymmetric charged cavity arrangements with a coefficient of $d\ensuremath{\sim}{10}^{\ensuremath{-}1}\mathrm{pm}/\mathrm{V}$. Structurally, the electric field polarizes and shifts the nanocavities by the displacement of trapped surface charges. The related strain fields interact with the ferroelastic domains, which act as soft bridges between the nanocavities. This leads to a significant deformation of the entire sample and hence to enhanced piezoelectricity. Our simulation results point to new directions for designing and enhancing electromechanical nanodevices based on ferroelastic templates even when the bulk material is structurally centrosymmetric.

Using first-principles methods, we investigate the effect of Al on the generalized stacking fault energy of face-centered cubic (fcc) CrMnFeCoNi high-entropy alloy as a function of temperature. Upon Al addition or temperature increase, the intrinsic and extrinsic stacking fault energies increase, whereas the unstable stacking fault and unstable twinning fault energies decrease monotonously. The thermodynamic expression for the intrinsic stacking fault energy in combination with the theoretical Gibbs energy difference between the hexagonal close packed (hcp) and fcc lattices allows one to determine the so-called hcp-fcc interfacial energy. The results show that the interfacial energy is small and only weakly dependent on temperature and Al content. Two parameters are adopted to measure the nano-twinning ability of the present high-entropy alloys (HEAs). Both measures indicate that the twinability decreases with increasing temperature or Al content. The present study provides systematic theoretical plasticity parameters for modeling and designing high entropy alloys with specific mechanical properties.

© 2020 Wiley-VCH GmbH Self-assembled membranes with periodic wrinkled patterns are the critical building blocks of various flexible electronics, where the wrinkles are usually designed and fabricated to provide distinct functionalities. These membranes are typically metallic and organic materials with good ductility that are tolerant of complex deformation. However, the preparation of oxide membranes, especially those with intricate wrinkle patterns, is challenging due to their inherently strong covalent or ionic bonding, which usually leads to material crazing and brittle fracture. Here, wrinkle-patterned BaTiO3 (BTO)/poly(dimethylsiloxane) membranes with finely controlled parallel, zigzag, and mosaic patterns are prepared. The BTO layers show excellent flexibility and can form well-ordered and periodic wrinkles under compressive in-plane stress. Enhanced piezoelectricity is observed at the sites of peaks and valleys of the wrinkles where the largest strain gradient is generated. Atomistic simulations further reveal that the excellent elasticity and the correlated coupling between polarization and strain/strain gradient are strongly associated with ferroelectric domain switching and continuous dipole rotation. The out-of-plane polarization is primarily generated at compressive regions, while the in-plane polarization dominates at the tensile regions. The wrinkled ferroelectric oxides with differently strained regions and correlated polarization distributions would pave a way toward novel flexible electronics.

Ferroelastic domains generate polarity near domain walls via the flexoelectric effect. Applied electric fields change the wall dipoles and generate additional dipoles in the bulk. Molecular dynamics simulations show that the thickness of domain walls changes when an electric field is applied to the sample. Fields parallel to the walls lead to expansion of the wall thickness while fields perpendicular to the wall lead to shrinking of the wall thickness. The interactions between polar domain walls expand over more than 45 unit cells, the resulting forces change the wall-wall distances if pinning effects are small. The interaction increases nonlinearly with decreasing wall-wall distances favoring equal wall distances as the consequence of energy minimization under the constraints of a constant number of domain walls. Even for small groups of three walls the sequence of walls is locally periodic: assemblies of three parallel domain walls arrange themselves so that the intermediate domain wall is located exactly in the middle between the two outer walls. The driving force is appreciable if the distance between the outer domain walls is below approximately 30 lattice units. Pairs of domain walls often form needle domains where the shaft of the needle is ca. 3 lattice units wide. The movement of needle domains under applied electric field was simulated. The advancement and retraction of needles is larger in finite samples with charge-free surfaces than under periodic boundary conditions in the bulk. The needle tip moves even more freely when the sample surface is charged.

The problem that is considered is that of maximizing the energy storage density of Pb‐free BaTiO3‐based dielectrics at low electric fields. It is demonstrated that how varying the size of the combinatorial search space influences the efficiency of material discovery by comparing the performance of two machine learning based approaches where different levels of physical insights are involved. It is started with physics intuition to provide guiding principles to find better performers lying in the crossover region in the composition–temperature phase diagram between the ferroelectric phase and relaxor ferroelectric phase. Such an approach is limiting for multidopant solid solutions and motivates the use of two data‐driven machine learning and design strategies with a feedback loop to experiments. Strategy I considers learning and property prediction on all the compounds, and strategy II learns to preselect compounds in the crossover region on which prediction is carried out. By performing only two active learning loops via strategy II, the compound (Ba0.86Ca0.14)(Ti0.79Zr0.11Hf0.10)O3 is synthesized with the largest energy storage density ≈73 mJ cm−3 at a field of 20 kV cm−1, and an insight into the relative performance of the strategies using varying levels of knowledge is provided.

The damping and transformation behaviors of Ti50(Pd50−xCrx) shape memory alloys with x ranging from 4.0 to 5.0 are systematically investigated. The damping capacity (Q−1) at the martensitic transformation is found to be inversely proportional to the square root of frequency, i.e., Q−1∝ω−0.5. A relaxation peak or shoulder is observed slightly below the martensitic transformation damping peak for compositions within the compositional crossover region (4.5 ⩽ x ⩽ 4.8). Furthermore, the damping capacity at the martensitic transformation is smaller within the compositional crossover region (4.5 ⩽ x ⩽ 4.8), compared with that of compositions at both sides ( x = 4.0 and x = 5.0 ). These observations can be ascribed to the hysteretic motion of interfaces between different phases near the compositional crossover region.

The mechanism of radiation-induced detwinning is different from that of deformation detwinning as the former is dominated by supersaturated radiation-induced defects while the latter is usually triggered by global stress. In situ Kr ion irradiation was performed to study the detwinning mechanism of nanotwinned Cu films with various twin thicknesses. Two types of incoherent twin boundaries (ITBs), so-called fixed ITBs and free ITBs, are characterized based on their structural features, and the difference in their migration behavior is investigated. It is observed that detwinning during radiation is attributed to the frequent migration of free ITBs, while the migration of fixed ITBs is absent. Statistics shows that the migration distance of free ITBs is thickness and dose dependent. Potential migration mechanisms are discussed.

Molecular dynamic simulations were performed to investigate the displacement cascade process in refractory bcc complex concentrated alloys, including equi-atomic binary, ternary, and quaternary systems made of the elements Mo, Nb, Ta and W. Our simulation results show that more principal elements do not necessarily mean better radiation resistance. Instead, bcc binary MoNb and NbW CCAs, which have low binding energy of interstitial clusters, can also yield good resistance to the generation of radiation-induced defect clusters. At same time, MoNb also have low self-interstitial formation energy range, so there are more Frenkel Pairs than other bcc binary like MoTa and MoW although number of interstitials in clusters of MoNb is least. More importantly, we find the binding energy of interstitial clusters is highly tunable by changing elements combination and tailoring compositional heterogeneities (such as short-range ordering). Such strategies may pave the way for new design concepts of radiation-tolerant alloys.

Organic-inorganic halide perovskites composed of three-dimensional (3D) corner-sharing octahedral framework, represented by methylammonium lead iodide MAPbI3, have attracted extensive research interests owing to their superior photovoltaic (PV) performance. On the other hand, taking advantage of spontaneous ferroelectricity and the associated bulk photovoltaic effect (BPVE), ferroelectric (FE)-PV materials are able to generate zero-bias photocurrent and above band gap photovoltage, offering the great promise for improved power conversion efficiency. However, FE nature of perovskite MAPbI3 remains controversial. Alternatively, heteroanionic perovskite where the multiple anions of distinct sizes and valence states are in ordered arrangement, can create polar crystal structures with permanent electric polarization. In current work, we choose the experimentally reported perovskite methylammonium antimony sulfur diiodide MASbSI2 as a prototypical example, and demonstrate trans S/I anion order and the stable out-of-plane ferroelectricity nearly independent of molecular dipoles from organic MA cations can be obtained in such a 3D organic-inorganic heteroanionic perovskite by first-principles calculations. The cooperative interplay of MA orientation, octahedral rotation, cation polar displacement and S/I anion arrangement that govern the origin and magnitude of ferroelectricity within MASbSI2 have been thoroughly explored and well rationalized by our comprehensive first-principles calculations and electrostatic bond strength sum analysis. Especially, based on our electronic structure and nonlinear photo-current responses simulations, FE perovskite MASbSI2 with combination of stable out-of-plane ferroelectricity up to 17.9 μC/cm2, tunable semiconducting band gap, static Rashba effect and polarization controllable strong photocurrent responses within the visible light range, is demonstrated to be a long-sought 3D FE organic-inorganic perovskite material for efficient light-current conversion through BPVE.

The corrosion behavior of pure Molybdenum (Mo) and Mo doped with 0.3 wt.% La2O3 was investigated in aerated 3.5 wt.% NaCl at 25 °C. Compared with the pure Mo, the doped Mo exhibits significantly increased corrosion resistance, with a smaller current density during anodic polarization and a 2∼3 times larger charge transfer resistance. Such an enhancement originates from the refinement of grains and purification of the grain boundary due to the addition of La2O3, which facilitates the formation of a compact and protective oxide film. Our results provide a recipe to improve the corrosion resistance of Mo alloys.

The present work proposed a characteristic-parameter-embedded machine learning (ML) model to predict and design body-centered-cubic (BCC) γ-U alloys with high corrosion-resistant lifetime in 343 °C boiling water in U-Mo-Nb-Ti-Zr systems. The characteristic parameters of cluster formula approach and Mo equivalence (Moeq) were implemented into the ML for a more accurate prediction, in which the former reflects the interactions among elements and determines their added amounts and the latter represents the BCC-γ structural stability. The data samples in the current small-sample database of U alloys were first pre-processed with the guide of domain knowledge before ML, involving data screening and data weighting. Both auxiliary gradient-boosting regression tree (XGBR) and genetic algorithm (GA) methods were adopted to deal with the optimization problem during ML. The optimal compositions predicted by the ML with a screened & weighted database in existing alloy systems are well consistent with the experimental results. Especially, a new quinary U-7.17Mo-0.96Nb-0.31Ti-0.28Zr (wt. %) alloy with a maximum corrosion-resistant lifetime of D = 190.4 days is achieved. Without the constraint of cluster formula to compositions, 158 alloys would be obtained by the ML when setting D ≥ 182 days, resulting in a complexity of experimental verification. This cluster-formula-embedded ML modelwith a domain-knowledge-oriented data pre-processing can optimize alloy compositions with desired properties in multi-component systems efficiently and precisely.

Ferroelectric-field switching in $\mathrm{BaTi}{\mathrm{O}}_{3}$ generates ``Barkhausen noise'' when domain walls are displaced. We show by acoustic emission spectroscopy that electric-field switching of ${90}^{\ensuremath{\circ}}$ boundaries generates large strain fields, which emit acoustic phonons during ferroelectric hysteresis measurements. We use highly sensitive receivers (microphones) to measure the time sequences of noise in close analogy to noise patterns in ferroelastic and magnetic materials. Domain-wall interactions and jamming generate the ``crackling noise'' that follows scale invariant avalanche dynamics: the avalanche energy and amplitude probability distribution functions follow power laws with exponents $\ensuremath{\varepsilon}=1.65$ (energy) and \ensuremath{\tau}\ensuremath{'} = 2.25 (amplitudes). Aftershocks are very common and follow Omori law with probability $\ensuremath{\sim}{t}^{\ensuremath{-}p}$ where $t$ is the time elapsed after the main shock and $p$ is the Omori exponent $p\ensuremath{\sim}1$. The interevent times follow a double power-law distribution with exponents 0.9 for small times and 2.2 for the larger times. The scaling behavior is consistent with predictions of mean field theory.

The functional properties of shape memory alloys are strongly sensitive to the composition of alloys. In this study, the effect of Ti/Ni ratio and Hf/Zr ratio on the martensitic transformation behavior, shape memory effect and microscopic structures of two different quaternary TiNiHfZr alloys (TixHf15Zr5Ni80-x and Ti31.5HfyZr20-yNi48.5) have been investigated systematically. It is found that increasing Ti/Ni ratio of TixHf15Zr5Ni80-x alloys dramatically increases the martensitic transformation temperature and a maximum value (5%) of the recovered strain during shape recovery on heating is obtained for the alloy with x = 30. On the contrary, changing Hf/Zr ratio of Ti31.5HfyZr20-yNi48.5 alloys does not result in big change of martensitic transformation temperature or recovered strain. The evolution of macroscopic properties of TixHf15Zr5Ni80-x alloys with x can be understood by considering the balanced effect between the Ni content change of the matrix, and the volume fraction of Ti2Ni-like precipitates, which are often brittle and not desired for SMAs. Our results suggest that the TixHf15Zr5Ni80-x (x > 30.5 at. %) alloys are promising shape memory alloys for high temperature applications above 250 °C.