Low Transition Temperature Research Articles

A low-temperature synthesis of strongly thermochromic W and Sr co-doped VO2 films with a low transition temperature

The reversible semiconductor-to-metal transition of vanadium dioxide (VO2) makes VO2-based coatings a promising candidate for thermochromic smart windows, reducing the energy consumption of buildings. We report low-temperature (320 °C) depositions of thermochromic V1−x−yWxSryO2 films with a thickness of 71–73 nm onto 170–175 nm thick Y-stabilized ZrO2 layers on a 1 mm thick conventional soda-lime glass. The developed deposition technique is based on reactive high-power impulse magnetron sputtering with a pulsed O2 flow feedback control allowing us to prepare crystalline W and Sr co-doped VO2 films of the required stoichiometry without any substrate bias or post-deposition annealing. The W doping of VO2 decreases the transition temperature below 25 °C, while the Sr doping of VO2 increases the integral luminous transmittance, Tlum, significantly due to widening of the visible-range optical bandgap, which is consistent with lowering of the absorption coefficient of films. We present the discussion of the effect of the Sr content in the metal sublattice of VO2 on the electronic and crystal structure of V1−x−yWxSryO2 films, and on their temperature-dependent optical and electrical properties. An optimized V0.855W0.018Sr0.127O2 film exhibits a high Tlum = 56.8% and modulation of the solar energy transmittance ΔTsol = 8.3%, which are 1.50 times and 1.28 times, respectively, higher compared with those of the V0.984W0.016O2 film. The achieved results constitute an important step toward a low-temperature synthesis of large-area thermochromic VO2-based coatings for future smart-window applications, as it is easy to further increase the Tlum and ΔTsol by >6% and >3%, respectively, using a 280 nm thick top SiO2 antireflection layer.

Molecular dynamics analysis of iPP-polymorphs; Investigating thermal expansion and elastic properties

The elastic properties of α and β crystals of isotactic polypropylene are obtained by molecular dynamics simulations of a crystalline domain resembling an infinite crystal. The helical polymer chains are modeled with an all-atom force-field. The assessment of the pristine α2 lattice agreed with published results of structure, density, thermal expansion, and stiffness. Monoclinic α systems with particular imperfections are sampled to assess the effect of defects on conformational stability and elastic properties. The sensitivity of elastic moduli with temperature correlates with the helicity disruption: the more chain-conformational defects, the stronger the decrease in elastic modulus. The non-perfect chiral up-down α1 lattice and the arrangement with one vacancy also display a lower stiffness than α2, which can be attributed to a less dense crystal and decreased inter-chain cooperative forces due to periodicity disruption.Two variations of the metastable β modification were sampled to assess the most energetically favorable configurations. Then, both were subjected to the same procedure, validated first for α. A trigonal mono-chiral system, β2, and a stable bi-chiral one with a four-chain frustrated orthorhombic cell, β1, were found, both presenting novel characteristics. Both β structures display a less stable conformation than α2, observed by a higher specific volume, a lower transition temperature, and a more significant dependence of the elastic moduli with temperature. Remarkably, the mono-chiral β2 crystal showed higher elastic modulus than any other crystal below room temperature, related to a more efficient global methyl interlocking between chains. The fact that the experimental value for the density of the β-kind of crystal is in between the values that we obtained from the simulations of β2 and β1 implies that the experimental observations consist of both of these β crystals, where β1 might work as an interface between monochiral β2 layers.

Influence of Nd3+ ion on piezoelectric studies in lead barium niobate ferroelectric ceramics for device applications

Pb₁₋ₓ₋₃y/₂BaₓReᵧ³⁺Nb₂O₆ (PBN) ceramics, where x = 0.35 and y = 0.00, 0.02, 0.04, 0.06, and Re³⁺ = Nd³⁺, were successfully synthesized using the solid-state reaction method. X-ray diffraction (XRD) analysis confirmed the formation of a pure, single-phase tetragonal structure in both undoped and Nd³⁺-modified PBN ceramics. Rietveld refinement demonstrated a strong correlation between experimental and calculated profiles, with crystallite sizes ranging from 22.6 to 25.11 nm, indicating a gradual increase in size with increasing Nd³⁺ substitution. Grain size analysis showed values between 1.09 μm and 3.95 μm, with the microstructure becoming more refined as Nd³⁺ content increased. The maximum density of 5.95 g/cm³ was achieved at y = 0.06, reflecting optimal densification from Nd³⁺ modification. Dielectric studies revealed that the phase transition temperature (Tc) followed a consistent trend, with the undoped PBN-1 showing a Tc of 350 °C, and Nd³⁺-modified compositions exhibiting lower transition temperatures of 330 °C, 315 °C, and 283 °C as Nd³⁺ content increased. The dielectric constant (Kp) reached a peak value of 0.39 at the Curie temperature and broadened with increasing Nd³⁺ content, indicating enhanced temperature stability. Furthermore, the piezoelectric coefficient (d₃₃) improved significantly with Nd³⁺ doping, reaching a maximum of 178 pC/N for y = 0.06, signifying enhanced piezoelectric performance. These results demonstrate that Nd³⁺-modified PBN ceramics are promising candidates for high-performance piezoelectric applications, particularly in environments demanding high-temperature stability and superior piezoelectric properties.

Pressure induced semiconductor-like to metal transition and linear magnetoresistance in Cr2S2.88 single crystal

The transition metal chalcogenide Cr2S3-xhas unique properties, such as a lower antiferromagnetic transition temperature, semiconducting behavior, and thermoelectric properties. We focus on the effects of high pressure on the properties of electrical transport and structure in the single crystal Cr2S2.88. It is observed that the resistance drops abruptly by approximately two orders of magnitude and the temperature derivative of the resistance changes from negative to positive after 15.7 GPa. The Cr2S2.88crystal has undergone transitions from a semiconductor-like phase to a metal I phase and then to another metal II phase. Simultaneously, a structural phase transition after 16.1 GPa is confirmed by synchrotron angle dispersive x-ray diffraction. After the structural phase transition, the negative magnetoresistance becomes positive with increasing pressure and shows a linear relationship in the metal II phase. Electron-type carriers dominate in the semiconductor-like phase, but hole-type carriers dominate after the structural phase transition. Our work provides an example of the effective modulation of semiconductor-like properties by pressure, which is meaningful for the innovation and development of semiconductor technology.

Two-Step Chemical Vapor Deposition for Fabrication of FAPbI3 Single-Crystal Microsheets with High Exciton Binding Energy.

Hybrid perovskites exhibit highly efficient optoelectronic properties and find widespread applications in areas such as solar cells, light-emitting diodes, photodetectors, and lasers. Here, we report the innovative synthesis of formamidinium lead iodide (FAPbI3) single-crystal microsheets via a two-step chemical vapor deposition (CVD) method. The microsheets exhibit hexagonal and trapezoidal shapes, with hexagonal FAPbI3 growing parallel to the substrate and trapezoidal FAPbI3 growing perpendicular to the substrate. The dominant role of single-exciton recombination in the photoluminescence (PL) of these microsheets is observed, especially pronounced at low temperatures, attributed to the relatively large exciton binding energies of the samples. Calculations reveal exciton binding energies as high as 110.8 meV for hexagonal and 133.3 meV for trapezoidal FAPbI3 single-crystal microsheets, attributed to reduced rotational freedom of the formamidinium (FA) ions. Further investigation into low-temperature phase transitions indicates lower transition temperatures (around 100 K) for these microsheets, suggesting reduced FA ion rotational freedom and consequently higher exciton binding energies.

The role of surface substitution in the atomic disorder-to-order phase transition in multi-component core–shell structures

Intermetallic phases with atomic ordering are highly active and stable in catalysts. However, understanding the atomistic mechanisms of disorder-to-order phase transition, particularly in multi-component systems, remains challenging. Here, we investigate the atom diffusion and phase transition within Pd@Pt-Co cubic nanoparticles during annealing, using in-situ electron microscopy and ex-situ atomic resolution element analysis. We reveal that initial outward diffusing Pd partially substitutes Pt, forming a (Pt, Pd)-Co ternary system in the surface region, enabling the phase transition at a low temperature of 400 °C, followed by shape-preserved inward propagation of the ordered phase. At higher temperatures, excessive interdiffusion across the interface changes the stoichiometric ratio, diminishing the atomic ordering, leading to obvious change in morphology. Calculations indicate that the Pd-substitute in (Pt, Pd)-Co system leads to a significantly lower phase transition temperature compared to that of Pt-Co alloy and thus a lower activation energy for atomic diffusion. These insights into atomistic behavior are crucial for future design of multi-component systems.

Thermosensitive polymer/nanosilica hybrid as a multifunctional additive in water-based drilling fluid: Rheologicalproperties and lubrication performance as well as filtration loss reduction capacity

In previous studies, for obtaining a flat rheological drilling fluid, binary and ternary thermosensitive silica (SiO2) nanohybrids as rheological modifiers were synthesized using N-isopropylacrylamide with a thermal association temperatureof 32–33 °C as the thermosensitive monomer [J. Petrol. Sci. Eng. 219 (2022), 111096; Geoenergy Science and Engineering 228 (2023), 211934]. However, the as-synthesized SiO2 nanohybrids exhibited limited performance and low thermal transition temperature. Thus surface initiated atom transfer radical polymerization was utilized to graft hydrophilic poly(ethylene glycol) methyl ether methacrylate (PEGMA) onto SiO2 surface to obtain PEGMA/SiO2 nanohybrids with an elevated thermal association temperature of 75 °C. The morphology and structure of the as-synthesized PEGMA/SiO2nanohybrid were characterized by infrared spectroscopy and transmission electron microscopy; and its effects as a thermosensitive multifunctional additive on the rheological properties and lubrication performance as well as filtration loss reduction capacity of a water-based drilling fluid were investigated. Results indicate that the drilling fluids with 1.0% PEGMA/SiO2 nanohybrids exhibited obvious thermal thickening behavior in the temperature range of 70–80 °C; at low temperatures, however, they had a significant viscosity reduction effect therein. At room temperature, the apparent viscosity and plastic viscosity were reduced by 68% and 50%, respectively. Besides, due to the tightly packed plugging layer formed by PEGMA/SiO2 nanohybrids and bentonite, the filtration loss of the drilling fluids containing 1.0% PEGMA/SiO2 nanohybrid was reduced by 37% as compared with that of the base slurry; and the lubrication coefficient was decreased by up to 50%. Moreover, the high-temperature aging process promoted the intermolecular interactions of the nanohybrids and their interaction with bentonite flakes, thereby further improving the rheological behavior, filtration reduction ability, and lubricity of the drilling fluids. The as-synthesized thermosensitive PEGMA/SiO2 nanohybrids with excellent multifunctionality could find promising application in water-based drilling fluids.

Ultra-sensitive CO2 switchable low temperature transition mixture for intensified retrieval of oily waste

One of the challenge in the remediation of contaminated soil by solvent washing is the retrieval of total petroleum hydrocarbons (TPH) and solvents. Herein, a CO2 switchable hydrophobic low temperature transition mixture ([DPA][EL]) composed of ethyl lactate (EL) and dipropylamine (DPA) is proposed, accompanied by a proof-of-concept for contaminated soil washing. The path and energy of hydrogen bond interactions in [DPA][EL] were revealed by the quantum chemical calculation using the quantum theory of atoms in molecule. [DPA][EL] achieved a thorough CO2-induced polarity and hydrophobicity transition undergoing an incomplete CO2 absorption that results in the partial formation of carbonate and carbamate. [DPA][EL] was regenerated after the removal of CO2 by heating at 85 °C for 2 min. Thanks to this peculiarity, the time required for hydrophobicity transition was 197 times shorter than that of the typical CO2 switchable hydrophobic solvent, N,N-dimethylcyclohexylamine. The polarity of [DPA][EL], quantified by the normalized polarity energy, increased by 346.69 % after the introduction of CO2 because of the synergistic effect of water. This ultra-sensitive transition behavior intensified the CO2-induced separation of oily compounds, e.g., kerosene and crude oil. The conceptual usage of [DPA][EL] in the contaminated soil washing was demonstrated. The TPH content of contaminated soil decrease from 8.27 % to 0.31 % by [DPA][EL] washing through tailoring the molar ratio of DPA to EL in [DPA][EL], temperature, and [DPA][EL] to contaminated soil ratio (L/S, mL/g). [DPA][EL] whose composition possesses different polarities compensated for the poor solubility of single solvents towards TPH, thereby improving the washing efficiency of contaminated soil. Afterwards, TPH was separated upon triggered by CO2/water in 2 min, and 91.33 % of [DPA][EL] was subsequently regenerated at 85 °C in 2 min.

LC3 cementitious binder incorporating microencapsulated phase change materials for self-defrosting traffic surfaces

Exposed surfaces of bridge decks, viaducts and pavements incur ice formation and accumulation of snow in cold seasons, which threatens traffic safety. Mitigating this problem using traditional methods such as deicing salts have caused ecosystem damage and inflicted substantial reinforcement corrosion and surface scaling to bridge decks and pavements, thus compromising their service life and causing colossal economic loss. This paper presents an alternative solution to overcome this problem through the development of a sustainable LC3 cementitious material incorporating micro-encapsulated phase change material (MEPCM) with low phase transition temperature to delay the surface temperature drop and mitigate snow accumulation and ice formation. MEPCM was incorporated in the cementitious matrix at 0 %, 10 % and 20 % by binder mass. Paste and mortar mixtures were prepared to investigate the microstructural, mechanical, physical, and thermal properties. Test results showed that incorporating MEPCM in the LC3 matrix achieved adequate compressive strength. Thermal simulations and visual observations conducted on mortar samples in the laboratory and outdoor exposure showed that MEPCM can effectively regulate the surface temperature of the LC3 matrix and mitigate temperature drops as well as snow accumulation. Analysis of temperature data in the 2023–2024 winter season of Hamilton, Ontario, Canada indicated that the MEPCM incorporated in mortar samples could effectively regulate 40 % of the total days considered and mitigate surface ice formation and snow accumulation, which provides both economic and environmental benefits.

Study on the influence of thermal properties of paraffin on flexible PTC materials

Abstract This paper experimentally studied paraffin’s influence on flexible PTC materials’ temperature resistance and flexibility. Their resistance-temperature characteristics are notably influenced by PA’s phase transition range thermal properties. Specifically, the Curie temperature is intricately linked and determined by the PA’s phase transition temperature. PA’s phase state and proportion in the composite directly impact PTC material flexibility significantly. Specifically, a lower PA phase transition temperature results in better flexibility of PTC materials at room temperature. Additionally, a lower PA content minimizes interference with the overall flexible mesh structure, further enhancing material flexibility. The PTC of this series of formulations showed good adaptive temperature control ability. The thermal control performance can be customized by adjusting the PA.

Giant electro-optic response in transparent rhombohedral ferroelectric Sm-PIN-PMN-PT crystal based on domain engineering

The relaxor ferroelectric crystal Pb(Mg1/3Nb2/3)O3-xPbTiO3 (PMN-PT), located near the morphotropic phase boundary (MPB), exhibits exceptionally high piezoelectric and electro-optic (EO) responses. Nevertheless, lower optical transparency and phase transition temperature of PMN-PT limit its optical applications. The ternary system Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 (PIN-PMN-PT) holds promise in addressing these challenges with a higher Curie temperature. Additionally, specific ferroelectric domain polarization techniques can eliminate domain scattering, substantially enhancing the transparency of the crystal. In this study, we explore the optical properties of Sm-doped PIN-PMN-PT. We achieve a 2R domain-engineered state by polarizing along the (110) direction of the crystal. The high transparency allows us to extract an effective EO coefficient of up to 431.5 pm/V from the Sm-PIN-PMN-PT crystal at the telecommunications wavelength. Second-harmonic generation (SHG) probing verified the domain-engineered state in Sm-PIN-PMN-PT. The temperature-dependent SHG reveals the ferroelectric phase transition process, laying the groundwork for studying the stability of the EO response. The Sm-PIN-PMN-PT crystal exhibits an exceptionally high EO coefficient, which is crucial for the development of enhanced EO devices with high integration and low driving voltages.

Low-temperature formation of Ti2AlN during post-deposition annealing of reactive multilayer systems

Mn+1AXn-phase Ti2AlN thin-films were synthesized using reactive sputtering-based methods involving the deposition of single-layer TiAlN, and Ti/AlN and TiN/TiAl multilayers of various modulation periods at ambient temperature and subsequent annealing at elevated temperatures. Ex situ and in situ x-ray diffraction measurements were used to characterize the Ti2AlN formation temperature and phase fraction. During annealing, Ti/AlN multilayers yielded Ti2AlN at a significantly lower in situ temperature of 650 °C compared to TiN/TiAl multilayers or single-layer TiAlN (750 °C). The results suggest a reactive multilayer mechanism whereby distinct Ti and AlN layers react readily to release exothermic energy resulting in lower phase transition temperatures compared to TiN and TiAl layers or mixed TiAlN. With a modulation period of 5 nm, however, Ti/AlN multilayers yielded Ti2AlN at a higher temperature of 750 °C, indicating a disruption of the reactive multilayer mechanism due to a higher fraction of low-enthalpy interfacial TiAlN within the film.

Liquid crystalline elastomers/glycerol-based solid polymer electrolytes with shape memory properties for Zn-ion battery applications

A new type of solid polymer electrolytes (SPEs) for zinc-ion batteries was fabricated by combining liquid crystalline elastomer (LCE) with glycerol. LCEs were selected for their flexibility and low transition temperatures. However, these materials exhibit a degree of crystallinity at ambient temperatures, limiting high ionic conductivity. Glycerol was introduced as both an antinucleating agent and plasticiser to reduce crystallinity and increase flexibility of this system. As a result, adding 15 wt% glycerol enhanced the ionic conductivity to 1.87 × 10−5 S cm−1 while maintaining stable charge-discharge cycles for 200 hrs. Besides, this modification reduced the nematic-isotropic transition temperature and storage modulus from 78 °C to 66 °C and 4.7 MPa to 0.6 MPa, respectively. Furthermore, these materials indicated excellent shape fixity and shape recovery of 98.3 % and 99.6 %. The successful fabrication of this LCE/glycerol system highlights its potential for developing shape memory SPE materials tailored for Zn-ion battery applications.

Highly Sensitive Two‐Dimensional Ruddlesden‐Popper Perovskites for Thermochromic Smart Windows

AbstractWith the growing demand for high‐performance smart windows, the discover of a class of thermochromic materials with reversible cycling and rapid response characteristics has become urgent. In this work, we have uncovered a two‐dimensional (2D) Ruddlesden‐Popper (RP) phase halide perovskite, (PMA)2MAPb2I7−xClx, where PMA=C6H5CH2NH3 and MA=CH3NH3, exhibiting exceptional reversible thermochromic properties. The 2D RP phase perovskite thin film features a low transition temperature (Tc=30 °C from the hydrated state to the hot state, along with a fast transition time of 40 s. Furthermore, the addition of 0.5 times excess MAI significantly enhances the visible light transmittance of the hydrated state. Characteristic hydration peaks in X‐ray diffraction patterns and O−H bond absorption peaks Fourier‐transform infrared spectra are observed in the thin film in its hydrated state, which disappear in the hot state, validating its reversible thermochromic properties. Additionally, a solar cell based on the thermochromic 2D RP phase thin film achieves a power conversion efficiency of 2.31 %, offering a promising solution for advanced smart window technologies.

Transglutaminase Crosslinked Milk Protein Concentrate and Micellar Casein Concentrate: Impact on the Functionality of Imitation Mozzarella Cheese Manufactured on a Small Scale Using a Rapid Visco Analyzer.

In dairy-based imitation mozzarella cheese (IMC) formulations, intact casein is critical and imparts IMC with a firm and elastic, stringy, melted texture. Rennet casein (RCN) is the desired ingredient to provide intact casein in IMC and is preferred over milk protein concentrate (MPC) and micellar casein concentrate (MCC). Transglutaminase (TGase), a crosslinking enzyme, alters the physical properties of MPC or MCC and may change IMC functionality. The objective of this study was to determine the effect of TGase-crosslinked MPC and MCC powders on the functionality of IMCs. The TGase treatment included TGase at 0.3 (L) and 3.0 (H) units/g of protein and a control (C) with no TGase addition. Each IMC formulation was balanced for constituents and was produced in a Rapid Visco Analyzer (RVA). The MCC or MPC powder with high TGase enzyme in IMC formulation did not form an emulsion. The IMC containing TGase-treated powders had a significantly (p ≤ 0.05) higher RVA-viscosity during manufacture and transition temperature (TT), and a significantly (p ≤ 0.05) lower Schreiber melt test area. The IMC made from MPC (with or without TGase) had lower TT values and Schreiber melt test area as compared with that made from MCC. The TGase-treated MPC and MCC, when used for IMC manufacture, were comparable to IMC manufactured with RCN in texture and some measured melted characteristics. In conclusion, TGase treatment alters the melt characteristics of MCC and MPC in IMC applications.

Innovative Thin PiG Plates Boost the Luminous Efficacy and Reliability of WLEDs for Vehicles

In this study, we demonstrate the high luminous efficacy of 118 lm/W and the high reliability of white LEDs (WLEDs) through 450 °C thermal aging, utilizing four-inch YAG: Ce3+ phosphor-in-glass (PiG) plates designed for vehicle headlights. The sintering process of mixing glass and phosphor typically generates pores, which can scatter light and reduce the luminous efficacy of the fabricated PiG. In this study, we produced four-inch PiG plates under four different fabrication conditions to evaluate their luminous efficacy. Our results revealed that the PiG plate with a thin thickness of 0.08 mm exhibited a 16.83% increase in luminous efficacy compared to the 0.15 mm plate, attributed to reduced light interaction with the pores. Unlike silicone-based phosphor WLEDs, which offer high performance but lower reliability due to the silicone resin’s low transition temperature (150 °C), our novel thin PiG plate achieves high performance and reliability. This advancement suggests that the proposed thin PiG plate could replace traditional silicone-based phosphors, enabling the development of high-quality WLEDs for vehicle headlights in automotive applications.

Effect of Process Parameters on Superelasticity of LPBF Ni-Rich Ni51.3Ti48.7 Shape Memory Alloy

Laser powder bed fusion (LPBF) presents both opportunities and challenges with regard to the customisation of NiTi alloy properties. This paper presents a systematic study of the influence of process parameters on the superelasticity of LPBF Ni-rich Ni51.3Ti48.7 shape memory alloy. The findings demonstrate that NiTi alloys produced through disparate process parameters exhibit disparate phase transformation behaviours and microstructures, which in turn result in varying degrees of superelasticity. At an energy density of 166.7 to 233.3 J/mm3, LPBFed Ni-rich Ni51.3Ti48.7 is predominantly in the martensite phase at room temperature due to the high phase transition temperature caused by a large amount of Ni evaporation loss, and exhibits almost no superelasticity. At an energy density of 66.7 to 116.7 J/mm3, LPBFed Ni-rich Ni51.3Ti48.7 has less Ni evaporation loss and lower phase transition temperature. It is primarily austenite phase at room temperature, and contains nano-precipitated phases internally, thereby exhibiting excellent superelasticity. The recovery rate is in excess of 5.5% at the initial compression (up to 5.7%) and in excess of 5.0% following ten cycles (up to 5.3%). Furthermore, the lower the energy density, the smaller the stress–strain hysteresis of LPBFed Ni-rich Ni51.3Ti48.7, with a variation range of 1.8–3.9 mJ/mm3.

A complex magnetic study: evidence of spin-glass transition below long-range magnetic ordering and its correlation with renormalization of phonon modes

In this paper, we report a complex magnetic behavior arising due to the interplay of three active magnetic cations (Nd/Sm, Co and Ir), forming 3d-5d-4f magnetic sublattices. The B-site ordered double perovskites Nd2CoIrO6and Sm2CoIrO6were successfully prepared by conventional solid-state method. Detailed structural analysis revealed that both samples crystallized in monoclinic structure with P21/n (No.-14) space group. X-ray photoelectron spectroscopy analysis confirms the presence of multiple oxidation states of Ir (i.e. Ir4+and Ir5+). Both samples show a paramagnetic-ferrimagnetic (TFiM) transition around 100 K, additionally, a low temperature transition is observed at around 10 K in the SCIO sample. This FM-like behavior of the samples is attributed to the antiparallel alignment of the Co2+and Ir4+spins, resulting in FiM ordering. The ac susceptibility analysis confirms a spin glass type transition just below the long-range ordering temperature in NCIO sample, The obtained characteristic flipping time of a single spin from both the law (Power law and Vogel-Fulcher law) and nonzero Vogel-Fulcher temperature (T0≃ 89.1 K) further verified the existence of cluster spin-glass behavior below the ordering temperature. The temperature evolution of phonon modes (up to 4 K) suggests that the phonon mode above the magnetic ordering temperature is mainly governed by the lattice degrees of freedom; notable renormalization of the mode frequency below the ordering temperature is due to the coupling of lattice with the underlying magnetic degrees of freedom.

A Multiferroic Spin-Crossover Molecular Crystal.

Spin-crossover (SCO) ferroelectrics with dual-function switches have attracted great attention for significant magnetoelectric application prospects. However, the multiferroic crystals with SCO features have rarely been reported. Herein, a molecular multiferroic Fe(II) crystalline complex [FeII(C8-F-pbh)2] (1-F, C8-F-pbh = (1Z,N'E)-3-F-4-(octyloxy)-N'-(pyridin-2-ylmethylene)-benzo-hydrazonate) showing the coexistence of ferroelectricity, ferroelasticity, and SCO behavior is presented for the first time. By H/F substitution, the low phase transition temperature (270K) of the non-fluorinated parent compound is significantly increased to 318K in 1-F, which exhibits a spatial symmetry breaking 222F2 type ferroelectric phase transition with clear room-temperature ferroelectricity. Besides, 1-F also displays a spin transition between high- and low-spin states, accompanied by the d-orbital breaking within the t2g 4eg 2 and t2g 6eg° configuration change of octahedrally coordinated FeII center. Moreover, the 222F2 type ferroelectric phase transition is also a ferroelastic one, verified by the ferroelectric domains reversal and the evolution of ferroelastic domains. To the knowledge, 1-F is the first multiferroic SCO molecular crystal. This unprecedented finding sheds light on the exploration of molecular multistability materials for future smart devices.

Effect of Ni addition on the crystallization behaviors of Cr-Co alloy

Optimizing the crystallization kinetics of Cr-Co alloys through doping is of practical significance to their industrial applications. By employing molecular dynamics (MD) simulations, this study investigates the effect of Ni concentration on the solidification process of Cr30Co70-xNix (x=0, 10, 20, 30, 40) alloys, focusing on crystallization behavior during quenching and microstructural characterization. The evolution of potential energy indicates that higher Ni concentrations promote crystallization, resulting in a lower liquid-solid transition temperature and enhanced relaxation. However, Ni doping does not alter the preference for chemical ordering, with Cr-Co bonding predominant across all the compositions. Microstructural analysis reveals a shift towards fcc-dominant ternary alloys with increased Ni content. Furthermore, Ni addition impacts defect distribution, notably reducing "other" types of defects in the Cr-Co binary alloy. These findings provide a quantitative reference for adjusting the crystallization behavior of Cr-Co alloys through doping, with implications for their design, manufacturing, and utilization.