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This paper focuses on phase and aggregation behavior for linear chains composed of blocks of hydrophilic and hydrophobic segments. Phase and conformational transitions of patterned chains are relevant for understanding liquid–liquid separation of biomolecular condensates, which play a prominent role in cellular biophysics and for surfactant and polymer applications. Previous studies of simple models for multiblock chains have shown that, depending on the sequence pattern and chain length, such systems can fall into one of two categories: displaying either phase separation or aggregation into finite-size clusters. The key new result of this paper is that both formation of finite-size aggregates and phase separation can be observed for certain chain architectures at appropriate conditions of temperature and concentration. For such systems, a bulk dense liquid condenses from a dilute phase that already contains multi-chain finite-size aggregates. The computational approach used in this study involves several distinct steps using histogram-reweighting grand canonical Monte Carlo simulations, which are described in some level of detail. [ABSTRACT FROM AUTHOR]

There is no consensus among researchers regarding how phase transitions occur in antiferroelectric (AFE) epitaxial heterostructures, in particular, in heterostructures based on model AFE lead zirconate. The questions about the number of phase transitions in such films and by what mechanism they occur remain controversial. This paper presents a look at the phase transition scenario in two types of epitaxial heterostructures: PbZrO 3 /Ba[La–Sn]O 3 /MgO (001) thin films with thicknesses from 25 to 1000 nm and PbZrO 3 /SrRuO 3 /SrTiO 3 (001) thin film 100 nm thick using the diffuse x-ray scattering in the grazing incidence setup. We register the characteristic butterfly-shaped diffuse scattering (DS) intensity distribution in the H K pseudocubic planes, which corresponds to the anisotropic ferroelectric soft mode. No incommensurate soft mode was observed in the cuts of reciprocal space parallel to the film surface by diffuse scattering. We reproduce the shape of DS distribution at different temperatures by the model based on the dielectric stiffness and the electric polarization correlation tensor in the cubic approximation. Such modeling allows not only to characterize the DS parameters from the challengingly low signal-to-background data set, but also to extract experimentally the sensitivity of the materials with respect to inhomogeneous polarization. While the observed temperature evolution of DS is consistent with the dielectric measurements, the correlation between the DS and the phase transition sequence observed by superstructure reflections is yet to be understood better. [ABSTRACT FROM AUTHOR]

Fractals are ubiquitous in the natural world, and their connection with phase transitions has been widely observed. This study investigates mechanisms of fractal formation from the perspective of phase transitions. A novel set of probability calculation methods is introduced to establish a direct link between fractals and phase transitions. Notably, in the Ising model, a specific category of boundary lattice points undergoes a phase transition when the associated weight reaches ∼0.4. The identified correlation between phase transitions and fractals suggests the emergence of fractal structures at this critical weight. This paper offers supporting evidence for this conclusion through the deliberate manipulation of the proposed probability-based method. This research contributes to a deeper understanding of the interplay between fractals and phase transitions, providing valuable insights for further exploration in diverse scientific domains. [ABSTRACT FROM AUTHOR]

Vanadium dioxide ( VO 2) as a typically strongly correlated material has an attractive near-room-temperature metal–insulator transition (MIT). This transition shifted between metallic rutile and insulating monoclinic phases can be reversed by external thermal stimulation, accompanied by alterations in the lattice structure and electronic energy band structure, which bring about drastic changes in optical, electrical, thermal, and mechanical properties. Based on these unique characteristics, the VO 2 -integrated element can be utilized in the versatile transduction that converts indirect measurable factors into detectable physical quantities, representing a leap forward in sensing technology and facilitating the development of advanced systems toward an unprecedented level of sensitivity and responsiveness. In this perspective, we review the multifunctional advantages of VO 2 , driven by its thermally induced MIT, which transforms its crystal and electronic structures, leading to changes in optical, electrical, thermal, and mechanical properties. Our paper highlights that VO 2 can serve as a high-performance transduction element, leveraging its attractive properties to facilitate the conversion of various variations into measurable signals, thereby enabling diverse advanced applications. To maximize the advantages of VO 2 , we identify the key challenges and opportunities related to this material, offering guidance and recommendations for future research directions. [ABSTRACT FROM AUTHOR]

Two-dimensional spintronics has become a hot topic in recent years due to its advantages and potential in manipulating electron spins. In this paper, the electronic structures and magnetic properties of the Janus NbSSe monolayer are calculated using first-principles and Monte Carlo methods. Our study shows that the ground state of the material is a ferromagnetic metal. Under carrier doping, it undergoes a second-order phase transition from metal to half-metal, achieving 100% spin polarization, and enhancing or weakening ferromagnetic coupling. The value of the magnetocrystalline anisotropy energy is 570.96 μeV, and doping with an appropriate concentration of holes can transform the easy magnetization axis from in-plane to out-of-plane. Since the out-of-plane mirror symmetry is broken, we study the charge changes in the layer under the action of an external electric field. Due to the combined action of the external electric field and the built-in electric field, the layer exhibits a unique charge transfer mode. It is predicted that the Curie temperature of the material is about 156 K. When doped with 4.01 × 1013 cm−2 (0.04 holes per atom) concentration holes, the Curie temperature can reach about 350 K, indicating that the Curie temperature of the material can be reasonably controlled by regulating the carrier concentration. The coercive force calculated from the hysteresis loop is 0.01 T, and its hysteresis loss is low, showing its response to the external magnetic field. All of the above results indicate the application potential of this material in spin-electronic devices. [ABSTRACT FROM AUTHOR]

Phase-change alloy Ge 2 Sb 2 Te 5 (GST) forms a favorable material platform for modern optics, photonics, and electronics thanks to a pronounced increase in conductivity with thermally induced phase transitions from amorphous (a-GST) into cubic (c-GST) and then hexagonal (h-GST) crystalline states at the temperatures of ≃ 150 and ≃ 300 ° C, respectively. Nevertheless, the data on broadband electrodynamic response of distinct GST phases are still missing, which hamper the design and implementation of related devices and technologies. In this paper, a-, c-, and h-GST films on a sapphire substrate are studied using broadband dielectric spectroscopy. For all GST phases, complex dielectric permittivity is retrieved using Drude and Lorentz models in the frequency range of 0.06 – 50 THz or the wavelength range of ≃ 5000 – 6 μ m. A contribution from the free charge-carriers conductivity and vibrational modes to the broadband response of an analyte is quantified. In this way, the Drude model allows for estimation of the static (direct current—DC) and dynamic (at 1.0 THz) conductivity values, caused by motions of free charges only, which are as high as σ DC ≃ 15 and 40 S/cm and σ 1.0 THz ≃ 8.8 and 28.6 S/cm for the c- and h-GSTs, respectively. This overall agrees with the results of electrical measurements of GST conductivity using the four-point probe technique. The broadband electrodynamic response models obtained for the three GST phases are important for further research and developments of GST-based devices and technologies. [ABSTRACT FROM AUTHOR]

To address the problem that oily fine particles are too small to be easily captured by traditional dust removal equipment, which hinders improving the purification efficiency, this paper proposes using the technical principle of water vapor phase transition to conduct experiments and simulations. A set of water vapor experimental devices for fine particles of oil mist is designed, and the data are analyzed by a Grimm spectrometer. The experimental results show the phase change of water vapor has a remarkable effect on the agglomeration of oily fine particles. Phase change condensation makes the particle size of fine particles increase by 5–10 times in a truly brief time, and the polymerization and removal efficiency are greatly improved. To analyze the changes of the coalescence characteristics in a larger range of parameter changes, the Euler multiphase flow model is adopted, the particle condensation growth rate function is introduced by a user-defined function to establish a coalescence model and the heterogeneous condensation growth characteristics of oily particles are analyzed in a supersaturated water vapor environment. The simulation results show that the condensing chamber temperature of the condensing chamber is 283 K, and the lower the air flow rate of the condensing chamber, the more favorable the heterogeneous condensation growth of oil particles. The change rule of agglomeration characteristics of oily particles obtained by experiment and simulation proves the feasibility of improving the removal efficiency of oily fine particles. [ABSTRACT FROM AUTHOR]

This paper presents a metastructure device (MSD) modulated by liquid crystal (LC) and vanadium dioxide (VO2), suitable for circular-to-linear polarization conversion and refractive index (RI) sensing. The MSD employs a 2 × 2 array as a unit cell, forming a circular-to-linear polarization conversion. Filling the MSD with analytes of different RIs can cause changes in the electromagnetic properties of the MSD, thus realizing the sensing function. Furthermore, the detection range of the sensing can be modified by changing the long-axis pointing of the LC molecules under an applied voltage, resulting in multi-range detection. The RI unit is denoted as RIU. Without an applied voltage, the RI detection range is 1.949–2.607, with a sensitivity of 199 GHz/RIU; under full-bias conditions, the detection range is 2.828–3.391, with a sensitivity of 143 GHz/RIU. In the initial state of LCs, this paper also explores the use of the phase transition of VO2 to adjust the conductivity of VO2 to achieve changes in the detection range. In the insulating state, the detection range is 2.12–2.607, with a sensitivity of 225 GHz/RIU, while in the metallic state, the detection range is 1–2, with a sensitivity of 183 GHz/RIU. Furthermore, altering the thickness of the analyte also affects the electromagnetic properties of the device, causing a shift in the peak axial ratio frequency, making the MSD suitable for analyte thickness detection. The MSD has a wide detection range, high sensitivity, and adaptability, making it suitable for identifying cancer cells and giving a new method of monitoring human health. [ABSTRACT FROM AUTHOR]

A complete set of four polarization-dependent differential cross sections in the reactions of Cl + aligned-CHD3(v1 = 1, |jK) → DCl(v = 0) + CHD2(v1 = 1) is reported here for two different, rotationally polarized states with j = 1: specifically the |jK = |10 state prepared via the R(0) excitation and the |1 ± 1 state via Q(1). In stark contrast to the complicated situation of the HCl(v) + CD3(v = 0) channel reported in Paper-I, the stereo-requirement of this isotopic channel for both polarized reactants appears quite straightforward and consistent with a direct rebound mechanism. The extent of steric effects is moderate and relatively smaller than the alternative H-atom abstraction channel. All major findings reported here can qualitatively be understood by first noting that the present reaction invokes abstracting a D-atom, which is the spectator in the IR-excitation process. Next, it is recognized that the directional properties of two polarized states of CHD3(v1 = 1, |jK) should manifest primarily in the IR-excited C-H bond, leaving secondary imprints in the unexcited CD3-moiety. The stereo-specificity of the DCl + CHD2 product channel is further reduced by the fact that the abstraction can occur with any one of the three spatially distinct D-atoms. [ABSTRACT FROM AUTHOR]

Ejecta microjets offer an experimental methodology to study high-speed particle laden-flow interactions, as microjets consist of millions of particulates traveling at velocities of several kilometers per second and are easily generated by most common shock drives. Previous experiments on the OMEGA Extended Performance laser found that collisions between two counter-propagating laser-driven tin ejecta microjets varied as a function of drive pressure; jets generated near shock pressures of 10 GPa passed through each other without interacting, whereas jets generated at shock pressures of over 100 GPa interacted strongly, forming a cloud around the center interaction point. In this paper, we present a more systematic scan of tin ejecta microjet collisions over intermediate pressure regimes to identify how and at what shock pressure interaction behavior onsets. Radiographs of interacting microjets at five different laser drive energies qualitatively demonstrate that interaction behavior onsets slowly as a function of laser drive energy. Quantitative mass and density metrics from each radiograph provide trends on jet characteristics and collisional mass dispersion. It is observed that jetting mass, jet densities, and mass dispersion increase with increasing drive pressures and that the increased jet density at the higher drive energies may account for the increased mass dispersion. This work provides an important step in the understanding of tin ejecta microjet collisions and paves the way for future studies on the physics dominating high-speed particle-laden flow interactions. [ABSTRACT FROM AUTHOR]

The Zak phase serves as a reliable index for pinpointing topological phase transitions within one-dimensional chains, typically ascertained through numerical methods in complex situations. Nonetheless, in proximity to the transition threshold, the numerical Zak phase may become ambiguous. This ambiguity arises from the discrete nature of numerical approaches and the nonlinear relationship between the wave function's phase and the wave vector (k). In response, this paper presents an innovative method aimed at accurately determining the winding number, thereby facilitating the identification of topological phase transitions. Our approach hinges on analyzing the evolution of the phase difference between the projections of the Bloch wave function onto two distinct sublattices. We demonstrate the efficacy of this method through three illustrative examples: the Su–Schrieffer–Heeger model, a magnetic vortex chain, and a trimer lattice chain. The results indicate that our proposed numerical lagging-phase examination method achieves superior precision in identifying topological phase transitions, particularly at critical junctures, compared to the conventional numerical Zak phase approach. [ABSTRACT FROM AUTHOR]

Since the order–disorder phase transition easily occurs during the growth of optoelectronic II–IV–V2 ternary compounds, cation–cation antisites were always considered as the major point defects, while anion-related defects did not attract sufficient attention. In this paper, based on first-principles simulations, the anion–cation antisites are revealed to be comparable to or even dominate over the cation–cation antisites in II–IV–V2 phosphides and arsenides. These antisite defects are predicted to have significant impacts on the optoelectronic properties because they can either act as nonradiative recombination centers or enhance the p-type carrier concentration. Furthermore, based on the calculated defect properties and band alignments, we propose that the alloy ZnGe(P,As)2 can be an efficient p-type solar cell absorber. Its maximal open circuit voltage is effectively enlarged by the low valence band edge; meanwhile, the dominating anion–cation antisites are electrically benign. These results highlight the necessity of considering the anion–cation antisites in the defect engineering of II–IV–V2 phosphides and arsenides. [ABSTRACT FROM AUTHOR]

[001]-textured 0.4P(Mg1/3Nb2/3)O3-0.25PbZrO3-0.35PbTiO3-0.5%MnO2 (Mn-PMN-PZT) ceramics were fabricated by templated grain growth using 2 vol. % BaTiO3 in this paper. Full matrices of dielectric (ɛij), elastic (sij, cij), and piezoelectric (dij) parameters were obtained by the resonance–antiresonance method. The dielectric constant ɛ33T of textured ceramics reaches 2600, which is four times that of random ceramics. Textured Mn-PMN-PZT ceramics exhibit high d33 = 984 pC/N and high k33 = 0.89, which is much larger than d33 = 223 pC/N and k33 = 0.70 of random ceramics. However, ɛ11T of ceramics decreases by about 30% after texturing, and the corresponding shear coupling coefficient k15 also decreases from 0.66 to 0.44, which may be due to the reduction in the angle between spontaneous polarization and transverse direction. Furthermore, the temperature stability of the textured ceramics was evaluated as well. The phase transition temperature TR−T was determined by the impedance method to be 120 °C. The textured Mn-PMN-PZT ceramic shows high temperature stability, which is better than PMN-PT. [ABSTRACT FROM AUTHOR]

Sapphire has increasing demand toward optoelectrical devices like LED; its big challenge is to find reasonable growth mechanisms for high quality large size single crystals. In this paper, we proposed both theoretical and experimental studies to clarify multiscale behaviors within the Al2O3 growth system. Molecular dynamics simulation for sapphire crystal growth along c-, a-, and m-axes, and solid–liquid interface structure, and grown 2″ sapphire via the Czochralski method along the c-axis, were reported herein. Our studies show that α-Al2O3 growth behaviors along different crystal directions are different, which is different from the amorphous Al2O3 phase transition at the various α-Al2O3 planes. α-Al2O3 crystal growth in the c-axis system may be a complex process involving solid–liquid and solid–solid transformations, rather than a single solid–liquid transformation that happened in the systems growing along the a- and m-axes. Within the time scale of simulation, the crystals cannot be grown by the lattice period of the seed crystal along the c-axis and transform into γ-Al2O3 rather than α-Al2O3, while it is opposite along the a- and m-axes. This may be the microscopic reason why it is difficult to grow sapphire along the c-axis in the experiment. An abrupt change in the interfacial structure is the key reason to inhibit the transformation of liquid Al2O3 into α-Al2O3 along the c-axis. [ABSTRACT FROM AUTHOR]

We obtain the phase diagram of the hard core lattice gas with third nearest neighbor exclusion on the triangular lattice using Monte Carlo simulations that are based on a rejection-free flat histogram algorithm. In a recent paper [Darjani et al., J. Chem. Phys. 151, 104702 (2019)], it was claimed that the lattice gas with third nearest neighbor exclusion undergoes two phase transitions with increasing density with the phase at intermediate densities exhibiting hexatic order with continuously varying exponents. Although a hexatic phase is expected when the exclusion range is large, it has not been seen earlier in hard core lattice gases with short range exclusion. In this paper, by numerically determining the entropies for all densities, we show that there is only a single phase transition in the system between a low-density fluid phase and a high density ordered sublattice phase and that a hexatic phase is absent. The transition is shown to be first order in nature, and the critical parameters are determined accurately. [ABSTRACT FROM AUTHOR]

Active topological phase transitions widely occur in active matters and biological systems, such as developing embryos. Since the discovery of the intriguing bulk-boundary effects of topological insulators in Hermitian and non-Hermitian systems, various electric, optical, acoustic, and mechanical topological metamaterials with efficient energy transmission and robust defect-immunization have been designed. To date, however, it remains a challenge to precisely and fast manipulate the topological phase transitions in elastic topological insulators. In this paper, on the basis of theoretical analysis and numerical simulations, we propose an active strategy to achieve this aim through a combination of pneumatic actuation and liquid metals. The proposed method can precisely tune the connecting stiffness and vertex mass in the tight Su–Schrieffer–Heeger model. Thus, we realize the effective and fast control of topological phase transitions and elastic wave bandgap switching. We also uncover the active spinning bulk-boundary effects and higher-order topological states in the elastic topological insulators, demonstrating the high effectiveness and practicability of the proposed method. In addition, the differences between the 1D edge and 0D corner higher-order states are specified by information entropy theory. This work not only gains insights into the active manipulation of topological phase transitions but also inspires novel strategies to design active topological materials through untethered methods, e.g., magnetism or biological cells. [ABSTRACT FROM AUTHOR]

We extend the parametric method developed for the van der Waals model by Lekner [Am. J. Phys. 50(2), 161–163 (1982)] to other equations of state, particularly the Berthelot model, thereby making the testing of these equations of state much faster and simpler. We systematically investigate important properties of first-order phase transitions in the Berthelot model. Thermodynamic properties near the critical point are discussed and the predictions of the Berthelot and van der Waals models are compared with experimental data. The Berthelot equation affords an improved fit to the density–temperature coexistence curve for many substances when compared to the van der Waals equation. A failure of the Berthelot model is its prediction of latent heat and heat capacities that are convex functions at lower temperatures. We also examine two modifications of the Berthelot equation of state that, like the van der Waals model, are also solvable by the parameter method. These, which we call the cPF and dPF models, reduce to the van der Waals and Berthelot models in different limits of their parameters. They give improved fits to the experimental data away from the critical point but involve an additional fitting parameter. Editor's note: While the van der Waals equation of state provides a simple model for phase transitions, it fails to achieve a good quantitative fit for properties near phase transitions in most substances. A closely related model, the Berthelot model, still has only two free parameters, but it allows the attraction between molecules to depend not only on volume but also on temperature. This paper builds on the parametric expressions for the van der Waals gas derived in a 1982 paper in this journal by John Lekner. It shows that similar expressions derived from the Berthelot model provide a much better fit to the data. This derivation could be shared with students in intermediate or advanced thermodynamics courses. [ABSTRACT FROM AUTHOR]

Neuromorphic computation is based on memristors, which function equivalently to neurons in brain structures. These memristors can be made more efficient and tailored to neuromorphic devices by using ferroelastic domain boundaries as fast diffusion paths for ionic conduction, such as of oxygen, sodium, or lithium. In this paper, we show that the local memristor generates a second, unexpected feature, namely, weak magnetic fields that emerge from moving ferroelastic needle domains and vortices. The vortices appear near ferroelastic "junctions" that are common when the external stimulus is a combination of electric fields and structural phase transitions. Many ferroelastic materials show such phase transitions near room temperatures so that device applications display a "multiferroic" scenario where the memristor is driven electrically and read magnetically. Our computer simulation study of an elastic spring model suggests magnetic fields in the order of 10−7 T, which opens the way for a fundamentally new way of running neuromorphic devices. The magnetism in such devices emerges entirely from intrinsic displacement currents and not from any intrinsic magnetism of the material. [ABSTRACT FROM AUTHOR]

Lyotropic liquid crystal phases (LCPs) are widely studied for diverse applications, including protein crystallization and drug delivery. The structure and properties of LCPs vary widely depending on the composition, concentration, temperature, pH, and pressure. High-throughput structural characterization approaches, such as small-angle x-ray scattering (SAXS), are important to cover meaningfully large compositional spaces. However, high-throughput LCP phase analysis for SAXS data is currently lacking, particularly for patterns of multiphase mixtures. In this paper, we develop semi-automated software for high throughput LCP phase identification from SAXS data. We validate the accuracy and time-savings of this software on a total of 668 SAXS patterns for the LCPs of the amphiphile hexadecyltrimethylammonium bromide (CTAB) in 53 acidic or basic ionic liquid derived solvents, within a temperature range of 25–75 °C. The solvents were derived from stoichiometric ethylammonium nitrate (EAN) or ethanolammonium nitrate (EtAN) by adding water to vary the ionicity, and adding precursor ions of ethylamine, ethanolamine, and nitric acid to vary the pH. The thermal stability ranges and lattice parameters for CTAB-based LCPs obtained from the semi-automated analysis showed equivalent accuracy to manual analysis, the results of which were previously published. A time comparison of 40 CTAB systems demonstrated that the automated phase identification procedure was more than 20 times faster than manual analysis. Moreover, the high throughput identification procedure was also applied to 300 unpublished scattering patterns of sodium dodecyl-sulfate in the same EAN and EtAN based solvents in this study, to construct phase diagrams that exhibit phase transitions from micellar, to hexagonal, cubic, and lamellar LCPs. The accuracy and significantly low analysis time of the high throughput identification procedure validates a new, rapid, unrestricted analytical method for the determination of LCPs. [ABSTRACT FROM AUTHOR]

Interdependent networks are susceptible to catastrophic consequences due to the interdependence between the interacting subnetworks, making an effective recovery measure particularly crucial. Empirical evidence indicates that repairing the failed network component requires resources typically supplied by all subnetworks, which imposes the multivariate dependence on the recovery measures. In this paper, we develop a multivariate recovery coupling model for interdependent networks based on percolation theory. Considering the coupling structure and the failure–recovery relationship, we propose three recovery strategies for different scenarios based on the local stability of nodes. We find that the supporting network plays a more important role in improving network resilience than the network where the repaired component is located. This is because the recovery strategy based on the local stability of the supporting nodes is more likely to obtain direct benefits. In addition, the results show that the average degree and the degree exponent of the networks have little effect on the superior performance of the proposed recovery strategies. We also find a percolation phase transition from first to second order, which is strongly related to the dependence coefficient. This indicates that the more the recovery capacity of a system depends on the system itself, the more likely it is to undergo an abrupt transition under the multivariate recovery coupling. This paper provides a general theoretical frame to address the multivariate recovery coupling, which will enable us to design more resilient networks against cascading failures. [ABSTRACT FROM AUTHOR]

The ability of biomolecules to exert forces on their surroundings or resist compression from the environment is essential in a variety of biologically relevant contexts. For filaments in the low-temperature limit and under a constant compressive force, Euler buckling theory predicts a sudden transition from a compressed state to a bent state in these slender rods. In this paper, we use a mean-field theory to show that if a semiflexible chain is compressed at a finite temperature with a fixed end-to-end distance (permitting fluctuations in the compressive forces), it exhibits a continuous phase transition to a buckled state at a critical level of compression. We determine a quantitatively accurate prediction of the transverse position distribution function of the midpoint of the chain that indicates this transition. We find that the mean compressive forces are non-monotonic as the extension of the filament varies, consistent with the observation that strongly buckled filaments are less able to bear an external load. We also find that for the fixed extension (isometric) ensemble, the buckling transition does not coincide with the local minimum of the mean force (in contrast to Euler buckling). We also show that the theory is highly sensitive to fluctuations in length in two dimensions and the buckling transition can still be accurately recovered by accounting for those fluctuations. These predictions may be useful in understanding the behavior of filamentous biomolecules compressed by fluctuating forces, relevant in a variety of biological contexts. [ABSTRACT FROM AUTHOR]

In the two-phase high-entropy alloys (HEAs) (i.e., FCC, BCC), the modulation of the BCC phase is crucial for improving the mechanical properties of FCC-type HEAs. The stability of the phase of (CoCrNi)100−xAlx (0 ≤ x ≤ 28 at. %) HEAs is studied using first-principles calculations. The Al content on the phase transition of CoCrNi HEAs is discussed. The theoretical values of lattice parameter a (x) increase with increasing Al concentration, which is consistent with the earlier experimental findings. The crystal structure transitions from the FCC to BCC crystal structure as the Al content increases. At x < 11.8 at. %, Al alloying lowers the elastic stability of the BCC and FCC phases, whereas excessive Al doping causes the FCC phase to BCC phase transition (x > 21.4 at. %). The crystal structure has an ideal mix phase of BCC and FCC at x = 18.8 at. %, which results in excellent strength-ductility synergy of HEAs. There is a phase transition point at x = 11.8 at. %, where there may be a competition between phase transition and dislocation nucleation, which improves strength. The work in this paper provides new ideas for the design of future high-performance duplex phase HEAs. [ABSTRACT FROM AUTHOR]

This study investigates the effect of Cu doping on the magnetic properties of MnBi alloy at sub-ambient temperatures. The Curie temperatures (Tc) were observed at 175.2 and 161.6 K for Mn52Bi45Cu3 and Mn51Bi45Cu4 alloys, respectively. The Mn55Bi45 sample demonstrates a notable saturation magnetization (Ms) of 72 emu/g, reaching 90% of the theoretical value, indicating the successful synthesis of high-purity ferromagnetic low-temperature phase MnBi. Compared to Mn55Bi45, all Cu-doped samples exhibit higher coercivity (Hc) within the temperature range of 10–200 K. In particular, the sample with 4 at. % Cu exhibits an Hc of 7.4 kOe at 10 K, which is 37 times higher than that of the MnBi sample (0.2 kOe), and it remains significantly higher than that of the 0–3 at. % Cu-doped samples, even at 200 K. Further details of this investigation are presented in this paper. [ABSTRACT FROM AUTHOR]

Short, partially complementary, single-stranded (ss)DNA strands can form nanostructures with a wide variety of shapes and mechanical properties. It is well known that semiflexible, linear dsDNA can undergo an isotropic to nematic (IN) phase transition and that sufficiently bent structures can form a biaxial nematic phase. Here, we use numerical simulations to explore how the phase behavior of linear DNA constructs changes as we tune the mechanical properties of the constituent DNA by changing the nucleotide sequence. The IN-phase transition can be suppressed in so-called DNA "nunchakus": structures consisting of two rigid dsDNA arms, separated by a sufficiently flexible spacer. In this paper, we use simulations to explore what phase behavior to expect for different linear DNA constructs. To this end, we first performed numerical simulations exploring the structural properties of a number of different DNA oligonucleotides using the oxDNA package. We then used the structural information generated in the oxDNA simulations to construct more coarse-grained models of the rod-like, bent-core, and nunchaku DNA. These coarse-grained models were used to explore the phase behavior of suspensions of the various DNA constructs. The approach explored in this paper makes it possible to "design" the phase behavior of DNA constructs by a suitable choice of the constituent nucleotide sequence. [ABSTRACT FROM AUTHOR]

When a low-voltage circuit breaker (LVCB) breaks a high current, the contact erosion caused by the arc greatly reduces the LVCB's breaking performance and service lifetime. Therefore, this paper uses AgW alloy contacts as a research object, which are commonly used for breaking high currents, and establishes a contact erosion model for an LVCB with a breaking current of 14 kA. The model considers the energy balance of a contact surface and uses a solidification and melting model and a dynamic mesh model to deal with the phase transition problem of the contact material and introduces the arc movement into this model. Using this model, the contact melting and evaporation width, erosion depth, erosion rate, and erosion mass are calculated when Ag and AgW30 and AgW70 alloys are used as contact materials. The influence of W-content on the erosion characteristics of a contact is analyzed. The results show that, although the introduction of element W significantly reduces the erosion mass, it advances the time when the melting point and boiling point are reached. The position, width, and depth of the melting pool and melting layer thickness change with the movement of the arc. In the process of contact erosion considering the movement of the arc, the introduction of W element will increase the width of the molten pool and the solidification time of the molten material. Especially when the mass percentage of element W in the contact material reached 70%, the solidification time of the molten material greatly increased, which weakened the welding resistance of the contact. [ABSTRACT FROM AUTHOR]

The research on latent heat storage technology is beneficial for the large-scale popularization and application of energy storage technology. In order to solve the difficulties in the latent thermal energy storage (LTES) technology, numerical studies of the solid–liquid phase-change process of LTES units using the enthalpy-porosity method have become research hotspots. Among them, the importance of studying the mushy-zone parameter has been neglected. In this paper, a two-dimensional numerical model is created based on the enthalpy-porosity method to investigate the effects of different mushy-zone parameters within a wide range [104–108 kg/(m3·s)] on the melting and solidification processes of the spherical phase change material capsule. A comprehensive examination of the fluid flow and heat transfer characteristics during two phase-change processes is conducted. Meanwhile, the morphology of the solid–liquid phase boundary and the evolution of the mushy zone under different mushy-zone parameters are discussed in detail. It is worth mentioning that a new analytical perspective is innovated by proposing the "eccentricity phenomenon," and the eccentricity law is further explored. The results show that the influence mechanisms of the mushy-zone parameters on the melting and solidification processes differ greatly. This paper emphasizes the significance of exploring the mushy zone and provides adequate guidance for future simulation studies to determine the mushy-zone parameter. [ABSTRACT FROM AUTHOR]

The polarization switching pathway plays a key role in deciding the magnitudes of the spontaneous polarization and the coercive electric field, which can be used to realize controllable ferroelectric properties. In this paper, by first-principles calculations, we reveal how the spontaneous polarization (Ps) and the switching barrier (Eb) of orthorhombic HfO2 (o-HfO2) respond to various lattice strains depending on two kinds of switching pathways, i.e., the shift-across (SA) pathway and the shift-inside pathway. It is revealed that the existence of the two pathways is most likely dependent on the interface termination of o-HfO2, and the SA pathway exhibits higher critical values of both Ps and Eb. By applying lattice strains on o-HfO2 (001) and (010) planes, a ferroelectric–paraelectric phase transition from the polar Pca21 to the nonpolar Pbcn can be observed. Importantly, the variation trends of Ps and Eb under the same lattice strains are found to be highly different depending on the switching pathways. However, by carefully designing the interfacial tail atoms, strain engineering can efficiently improve Eb and Ps for both pathways in o-HfO2 films. Our work uncovers the mechanisms of the switching pathways and opens a new avenue for preparing high-performance ferroelectric devices using strain engineering. [ABSTRACT FROM AUTHOR]

We present a rigorous but elementary index theory for a class of one-dimensional systems of interacting (and possibly disordered) fermions with U (1) ⋊ Z 2 symmetry defined on the infinite chain. The class includes the Su–Schrieffer–Heeger (SSH) model [Su et al., "Solitons in polyacetylene," Phys. Rev. Lett. 42, 1698 (1979); Su et al., "Soliton excitations in polyacetylene," Phys. Rev. B 22, 2099 (1983); and Asbóth et al., A Short Course on Topological Insulators: Band-Structure Topology and Edge States in One and Two Dimensions, Lecture Notes in Physics (Springer, 2016)] as a special case. For any locally unique gapped (fixed-charge) ground state of a model in the class, we define a Z 2 index in terms of the sign of the expectation value of the local twist operator. We prove that the index is topological in the sense that it is invariant under continuous modification of models in the class with a locally unique (fixed-charge) gapped ground state. This establishes that any path of models in the class that connects the two extreme cases of the SSH model must go through a phase transition. Our rigorous Z 2 classification is believed to be optimal for the class of models considered here. We also show an interesting duality of the index and prove that any topologically nontrivial model in the class has a gapless edge excitation above the ground state when defined on the half-infinite chain. The results extend to other classes of models, including the extended Hubbard model. Our strategy to focus on the expectation value of local unitary operators makes the theory intuitive and conceptually simple. This paper also contains a careful discussion about the notion of unique gapped ground states of a particle system on the infinite chain. (There are two lecture videos in which the main results of this paper are discussed [H. Tasaki, "Rigorous index theory for one-dimensional interacting topological insulators: A brief introduction," online lecture (21:41), November, 2021, seehttps://www.gakushuin.ac.jp/~881791/OL/#Index1DTI2021S and https://youtu.be/ypGVb3eYrpg and H. Tasaki, "Rigorous index theory for one-dimensional interacting topological insulators: With a pedagogical introduction to the topological phase transition in the SSH model," online lecture (49:07), November, 2021, see https://www.gakushuin.ac.jp/~881791/OL/#Index1DTI2021L and https://youtu.be/yxZYOevV2Y]. [ABSTRACT FROM AUTHOR]

Vapor-phase ammonia, NH3(g), and hydrochloric acid, HCl(g), undergo a series of complex reactions, including nucleation and growth, to form solid ammonium chloride, NH4Cl(s). The counterdiffusional experiment, whereby HCl(g) and NH3(g) diffuse from opposite ends of a tube and react to form spatiotemporally complex patterns, has a rich history of study. In this paper, we combine experimental data, molecular simulations, and analysis and simulations of a partial differential equation model to address the questions of where the first unobserved vapor product NH4Cl(g) and visually observable precipitate NH4Cl(s) form and how these positions depend on experimental parameters. These analyses yield a consistent picture which involves a moving reaction front as well as previously unobserved heterogeneous nucleation, wall nucleation, and homogeneous nucleation. The experiments combined with modeling allow for an estimate of the heterogeneous and homogeneous nucleation thresholds for the vapor-to-solid phase transition. The results, synthesized with the literature on this vapor-to-particle reaction, inform a discussion of the details of the reaction mechanism, including the role of water, which concludes the paper. [ABSTRACT FROM AUTHOR]

General transformation expressions of the second-order non-adiabatic Hamiltonian of the atomic nuclei, including the kinetic-energy correction terms, are derived upon the change from laboratory-fixed Cartesian coordinates to general curvilinear coordinate systems commonly used in rovibrational computations. The kinetic-energy or so-called "mass-correction" tensor elements are computed with the stochastic variational method and floating explicitly correlated Gaussian functions for the H 2 + molecular ion in its ground electronic state. {Further numerical applications for the 4 He 2 + molecular ion are presented in the forthcoming paper, Paper II [E. Mátyus, J. Chem. Phys. 149, 194112 (2018)]}. The general, curvilinear non-adiabatic kinetic energy operator expressions are used in the examples, and non-adiabatic rovibrational energies and corrections are determined by solving the rovibrational Schrödinger equation including the diagonal Born–Oppenheimer as well as the mass-tensor corrections. [ABSTRACT FROM AUTHOR]

One can use light to tune certain materials from a trivial to a topological phase. A prime example of such materials, classified as Floquet topological insulators (FTIs), is epitaxial graphene. In this paper, we probe the topological phase transition of a FTI via the efficiency and work output of quantum Otto and quantum Stirling heat engines. A maximum/minimum in the efficiency or work output invariably signals the phase transition point. Furthermore, both engines' work output and efficiency are markedly robust against the polarization direction of light. [ABSTRACT FROM AUTHOR]

Most of the photonic valley-Hall edge states were constructed by changing structures to break the spatial inversion symmetry, restricting the practical application potential. In this paper, we construct a tunable topological valley-Hall edge state based on the large optical Kerr effect. It is demonstrated that topological phase transition happens by engineering the intensity of the injected pump and that a valley-Hall edge state can be generated at the interface between two regions with different topological properties. In addition, eigenfrequency and transmission characteristics of the edge state as a function of applied pump intensity are investigated. The topological protected valley-dependent transmission is studied under non-uniform distributed pump intensity. This work may open a new path toward designing reconfigurable all-optical metadevices. [ABSTRACT FROM AUTHOR]

The purpose of this paper is to investigate several analytical methods of solving first passage (FP) problem for the Rouse model, a simplest model of a polymer chain. We show that this problem has to be treated as a multi-dimensional Kramers' problem, which presents rich and unexpected behavior. We first perform direct and forward-flux sampling (FFS) simulations and measure the mean first-passage time t(z) for the free end to reach a certain distance z away from the origin. The results show that the mean FP time is getting faster if the Rouse chain is represented by more beads. Two scaling regimes of t(z) are observed, with transition between them varying as a function of chain length. We use these simulation results to test two theoretical approaches. One is a well known asymptotic theory valid in the limit of zero temperature. We show that this limit corresponds to fully extended chain when each chain segment is stretched, which is not particularly realistic. A new theory based on the well known Freidlin-Wentzell theory is proposed, where dynamics is projected onto the minimal action path. The new theory predicts both scaling regimes correctly, but fails to get the correct numerical prefactor in the first regime. Combining our theory with the FFS simulations leads us to a simple analytical expression valid for all extensions and chain lengths. One of the applications of polymer FP problem occurs in the context of branched polymer rheology. In this paper, we consider the arm-retraction mechanism in the tube model, which maps exactly on the model we have solved. The results are compared to the Milner-McLeish theory without constraint release, which is found to overestimate FP time by a factor of 10 or more. [ABSTRACT FROM AUTHOR]

Spin-crossover (SC) compounds are fascinating materials that exhibit colorful phase transitions induced by temperature, pressure, photoirradiation, etc. From the microscopic point of view, the electronic (spin) state of a molecule changes between the low-spin (LS) and high-spin (HS) states by such stimuli, and a variation of the molecular size follows through the vibronic coupling between the electronic state and structure in the molecule. This causes an elastic distortion and then an elastic interaction. The elastic interaction is essential in cooperative properties of SC phenomena. In this paper, we present a tutorial study on elastic interaction models for SC phenomena, which are the recent trend of modeling of SC compounds. We focus on multistep transitions, which are a topic of SC phenomena. We analyze the phase diagrams including the metastable phases for several SC systems, in which antiferromagnetic-like and ferrimagnetic-like phases are associated in addition to the LS and HS phases. Making use of the phase diagrams, we show various patterns of thermally induced SC transition with steps. We also investigate SC transitions with steps in a core-shell SC nanocomposite composed of two different SC compounds. We focus on two cases: the core has a lower transition temperature than the shell, and the core has a higher transition temperature. We show characteristic features of difference in the two systems. [ABSTRACT FROM AUTHOR]

In recent years, MnFePGe magnetocaloric materials have been widely studied as promising candidates for magnetic refrigeration materials. The Curie temperature of MnFePGe can be adjusted to around room temperature by changing the element ratio or doping with other elements. Due to its first-order magnetic and structural transition, it engenders a large entropy change but unfortunately also exhibits a large thermal hysteresis during the phase transition, which leads to energy loss and lower refrigeration capability. In this paper, we establish a correlation between the in-plane covalent bonding and Curie temperature (TC), thermal hysteresis (ΔThys), two-phase coexistence zone (ΔTcoex), and entropy change (ΔSDSC) using 54 Mn2−xFexPyGe1−yMz (where M is a metallic or nonmetallic doped element) samples with different components. Neutron diffraction and XRD diffraction data and refinements have been employed to allow a detailed electron density reconstruction of six typical samples with the maximum entropy method. We find that the length of the in-plane bonding is closely correlated with the TC and ΔThys, while the TC, ΔThys, ΔTcoex, and ΔSDSC have no significant correlation with the length of the interlayer covalent bond. Moreover, we find that the ΔThys correlates most strongly with the change in the bond length when undergoing the paramagnetic-to-ferromagnetic phase transition rather than the absolute value of the bond length. These results provide an understanding of how to control the properties, enabling effective ways to tune the composition of magnetic refrigeration materials to tailor magnetocaloric properties for optimal performance. [ABSTRACT FROM AUTHOR]

A monoclinic phase is the bridge between the rhombohedral and tetragonal phases in the Pb(In1/2Nb1/2)O3–Pb(Mg1/3Nb2/3)O3–PbTiO3 (PIN–PMN–PT) single crystal near the morphotropic phase boundary (MPB), which is related to the superior piezoelectric performance. In this paper, the different phase transition process in the unpoled PIN–PMN–PT single crystals near MPB induced by composition variation was presented first. Based on this, direct current poling (DCP) and alternating current treatment (ACT) were applied on these samples. Also, the crystals by DCP–ACT have shown a more complex ferroelectric phase transition process than that by DCP, which is related to the induced monoclinic phase by applying an AC electric field. The transverse piezoelectric properties of the PIN–PMN–PT single crystal with various compositions by DCP and DCP–ACT were compared. ACT enhanced the electromechanical coupling coefficient k 31 , elastic compliance constant S 11 E , and dielectric permittivity ε 33 T / ε 0 of the pre-DCP PIN–PMN–PT single crystals in the macrorhombohedral phase. As a result, the transverse piezoelectric constant d 31 of the crystals with various compositions was enhanced to be −1240, −1663, and −1252 pC/N by DCP–ACT, which were 61.7%, 73.0%, and 60.8% higher than that by DCP. However, ACT has little effect on the pre-DCP PIN–PMN–PT crystal with macrocoexistence of rhombohedral and monoclinic phases. The AC electric field could be a useful way for tuning the coexistence of rhombohedral and monoclinic phases in the PIN–PMN–PT crystal near MPB to achieve high transverse piezoelectric performance. [ABSTRACT FROM AUTHOR]

Lead magnoniobate-scandoniobate (PMN-PSN) solid solutions are important functional materials for transducer/actuator devices due to their extraordinary dielectric and electromechanical properties. These unique properties are related to the unusual low-frequency relaxation dynamics, which has not been sufficiently understood until now. In our paper the low-frequency relaxation dynamics of 0.45Pb(Mg1/3Nb2/3)O3–0.55Pb(Sc1/2Nb1/2)O3 single crystal is studied in frequency range 10 mHz–1 MHz at temperatures near the dielectric permittivity maximum. Four relaxation processes are identified. Low-frequency mode demonstrating the critical divergence around 306 K is revealed. However, the phase transition into ferroelectric phase at this temperature does not occur. Near 306 K, the appearance of M-type superstructure is found related to the combination of oxygen octahedral rotation and anti-parallel shifts of lead ions. The appearance of the additional order parameter suppresses the slowing down of the ferroelectric mode and the phase transition into the ferroelectric phase occurs only below 295 K. In addition, two relaxation processes, similar to reorientation and "breathing" polar nanoregion (PNR) modes reported for PMN, are found. The sharp softening of "reorientation mode" is observed on cooling from 315 to 295 K with Tf ∼288 K. The fourth relaxation process is the Debye process, and we assume that it is associated with defects relaxation. Below 295 K, all four relaxation processes still exist, but their parameters are practically temperature independent. The low-temperature phase is not exactly a "normal" ferroelectric phase, the PNRs persist in the FE phase. [ABSTRACT FROM AUTHOR]

In reality, pairwise interactions are no longer sufficient to describe the higher-order interactions between nodes, such as brain networks, social networks, etc., which often contain groups of three or more nodes. Since the failure of one node in a high-order network can lead to the failure of all simplices in which it is located and quickly propagates to the whole system through the interdependencies between networks, multilayered high-order interdependent networks are challenged with high vulnerability risks. To increase the robustness of higher-order networks, in this paper, we proposed a theoretical model of a two-layer partial high-order interdependent network, where a proportion of reinforced nodes are introduced that can function and support their simplices and components, even losing connection with the giant component. We study the order parameter of the proposed model, including the giant component and functional components containing at least one reinforced node, via theoretical analysis and simulations. Rich phase transition phenomena can be observed by varying the density of 2-simplices and the proportion of the network's reinforced nodes. Increasing the density of 2-simplices makes a double transition appear in the network. The proportion of reinforced nodes can alter the type of second transition of the network from discontinuous to continuous or transition-free, which is verified on the double random simplicial complex, double scale-free simplicial complex, and real-world datasets, indicating that reinforced nodes can significantly enhance the robustness of the network and can prevent networks from abrupt collapse. Therefore, the proposed model provides insights for designing robust interdependent infrastructure networks. [ABSTRACT FROM AUTHOR]

The significant heterogeneity of fracture-caved gas reservoirs and the phase transition behavior with pressure depletion pose great challenges for flow behavior analysis and property estimation. Therefore, the objective of this paper is to develop robust and novel pressure transient analysis models for condensate-gas flow under pressure depletion in fracture-caved gas reservoirs. To characterize the complex connections between wellbore, fracture region, and caves, four conceptual models of wellbore–fracture–cave distributions are determined. The fracture region is considered as a dynamic three-zone (dry gas zone, condensate-gas two-phase zone, and transition zone) to characterize the phase transition during pressure depletion, while a variable storage concept is introduced to describe the phase transition in the wellbore and caves. The results indicate that six typical flow stages can be observed from the type curves: constant wellbore storage flow, variable wellbore storage flow, fracture linear flow (FLS), constant cave storage flow, variable cave storage flow, and transition flow. Moreover, the phase transition behavior in the fracture region is reflected in the changes of one-half slope straight lines during the FLS period, while the phase transition behavior in the wellbore and caves is reflected in the pressure derivative curve as a positive upward bending of the straight line with unit slope at later stage. The property estimation in the fracture-caved gas reservoirs (i.e., length and permeability of the fracture region, the storage coefficient of wellbore and cave) by matching with the actual pressure monitoring data provides a better understanding of the geological evidence. [ABSTRACT FROM AUTHOR]

Polycrystalline materials exhibit physical properties that are driven by both the interatomic crystallographic structure as well as the nature and density of structural defects. Crystallographic evolutions driven by phase transitions and associated twinning process can be observed in situ in three-dimensional (3D) using monochromatic synchrotron radiation at very high temperatures (over 1000 °C). This paper focuses on continuous measurements of the 3D-reciprocal space maps by high-resolution x-ray diffraction as a function of temperature along a phase transition process occurring between 1200 °C and room temperature. These high precision measurements allow observing the reciprocal space node splitting and the evolution of the diffuse scattering signal around that node as a function of temperature. The capability of this experimental method is illustrated by direct in situ high temperature measurements of the 3D splitting of a reciprocal space node due to phase transition recorded on dense pure zirconia polycrystals. [ABSTRACT FROM AUTHOR]

Capillary rise is one of the best-known capillarity phenomena, and some capillary flows rise monotonically, whereas others oscillate, but no criteria have been formulated for this scenario. In this paper, the critical radius of the capillary tube is predicted numerically by Levine's model. To the best of our knowledge, the phase–space diagram of capillary velocity vs height is obtained for the first time, which shows that the phase transition from oscillating to monotonically rising occurs when the phase trajectory decreases exponentially to somewhere other than the "attractor." Two general Maple codes are provided as an essential part of this paper. [ABSTRACT FROM AUTHOR]

The ilmenite-type CoVO3 undergoes an antiferromagnetic transition below 140 K, and the tetravalent vanadium ions form V–V dimers below 550 K. This paper presents the magnetic spin structure and the phase transition induced by a magnetic field in CoVO3. Neutron powder diffraction at 50 K reveals that the spins of Co2+ arrange in a zigzag order on the honeycomb lattice with no external magnetic field. This magnetic spin structure does not exhibit spontaneous magnetization, corroborating previous magnetic measurements. Magnetization measurements in a pulsed-magnetic field revealed a transition to a weak-ferromagnetic phase at 37 T (100 K) and above 50 T (4.2 K), with spontaneous magnetization approximating 0.3–0.5 μB/f.u. This phase transition could potentially be attributed to a transition to a canted antiferromagnetic phase, which is brought about by the reduction in structural symmetry due to magnetostriction. [ABSTRACT FROM AUTHOR]