Crystal structure,phase transitions,and thermodynamic properties of magnesium metavanadate(MgV_(2)O_(6))

As a promising anode material for magnesium ion rechargeable batteries,magnesium metavanadate(MgV_(2)O_(6))has attracted considerable research interest in recent years.A MgV_(2)O_(6)sample was synthesized via a facile solid-state reaction by multistep-firing stoichiometric mixtures of MgO and V2O5 powder under an air atmosphere.The solid-state phase transition fromα-MgV_(2)O_(6)toβ-MgV_(2)O_(6)occurred at 841 K and the enthalpy change was 4.37±0.04 kJ/mol.The endothermic effect at 1014 K and the enthalpy change was 26.54±0.26 kJ/mol,which is related to the incongruent melting ofβ-MgV_(2)O_(6).In situ XRD was performed to investigate phase transition of the as-prepared MgV_(2)O_(6)at high temperatures.The cell parameters obtained by Rietveld refinement indicated that it crystallizes in a monoclinic system with the C2/m space group,and the lattice parameters of a=9.280 A°,b=3.501 A°,c=6.731 A°,β=111.76°.The solid-state phase transition fromα-MgV_(2)O_(6)toβ-MgV_(2)O_(6)was further studied by thermal kinetics,indicating that this process is controlled first by a fibril-like mechanism and then by a spherulitic-type mechanism with an increasing heating rate.Additionally,the enthalpy change of MgV_(2)O_(6)at high temperatures was measured utilizing the drop calorimetry,heat capacity was calculated and given as:Cp=208.3+0.03583T-4809000T^(−2)(298-923 K)(J mol^(−1)K^(−1)),the high-temperature heat capacity can be used to calculate Gibbs free energy of MgV_(2)O_(6)at high temperatures.

Pressure-induced structural,electronic,and superconducting phase transitions in TaSe_(3)

TaSe_(3)has garnered significant research interests due to its unique quasi-one-dimensional crystal structure,which gives rise to distinctive properties.Using crystal structure search and first-principles calculations,we systematically investigated the pressure-induced structural and electronic phase transitions of quasi-one-dimensional TaSe_(3)up to 100 GPa.In addition to the ambient pressure phase(P2_(1)/m-I),we identified three high-pressure phases:P2_(1)/m-II,Pnma,and Pmma.For the P2_(1)/m-I phase,the inclusion of spin-orbit coupling(SOC)results in significant SOC splitting and changes in the band inversion characteristics.Furthermore,band structure calculations for the three high-pressure phases indicate metallic natures,and the electron localization function suggests ionic bonding between Ta and Se atoms.Our electron-phonon coupling calculations reveal a superconducting critical temperature of approximately 6.4 K for the Pmma phase at 100 GPa.This study provides valuable insights into the high-pressure electronic behavior of quasi-one-dimensional TaSe_(3).

Temperature prediction model in multiphase flow considering phase transition in the drilling operations

The study considers gas compression properties,gas slippage,back pressure(BP),phase transition(PT),well depth,and differences in gas-liquid physical properties.A new temperature model for multiphase flow is proposed by considering phase transition in the drilling process.The mathematical model of multiphase flow is solved using the finite difference method with annulus mesh division for grid nodes,and a module for multiphase flow calculation and analysis is developed.Numerical results indicate that the temperature varies along the annulus with the variation of gas influx at the bottom of the well.During the process of controlled pressure drilling,as gas slips along the annulus to the wellhead,its volume continuously expands,leading to an increase in the gas content within the annulus,and consequently,an increase in the pressure drop caused by gas slippage.The temperature increases with the increase in BP and decreases in gas influx rate and wellbore diameter.During gas influx,the thermal conductivity coefficient for the gas-drilling mud two phases is significantly weakened,resulting in a considerable change in temperature along the annulus.In the context of MPD,the method of slightly changing the temperature along the annulus by controlling the back pressure is feasible.

Significantly enhanced thermal stability of HMX by phase-transition lysozyme coating

A new robust bio-inspired route by using lysozyme aqueous solution for surface modification on 1,3,5,7-tetranitro-1,3,5,7-tetrazocane(HMX)was described in this paper.HMX crystals were coated by in situ phase transition of lysozyme(PTL)molecules.The HMX decorated by PTL was characterized by SEM,XRD,FTIR and XPS,demonstrating a dense core-shell coating layer.The coverage of lysozyme on HMX crystal was calculated by the ratio of sulfur content.The surface coverage increased from 60.5% to 93.5% when the content of PTL was changed from 0.5 wt% to 2.0 wt%,indicating efficient coating.The thermal stability of HMX was investigated by in situ XRD and DSC.The thermal phase transition temperature of HMX(β to δ phase)was delayed by 42℃ with 2.0 wt% PTL coating,which prevented HMX from thermal damage and sensitivity by the effect of PTL coating.After heating at 215℃,large cracks appeared in the naked HMX crystal,while the PTL coated HMX still maintained intact,with the impact energy of HMX dropped dramatically from 5 J to 2 J.However,the impact energy of HMX with 1.0 wt% and 2.0 wt% coating content(HMX@PTL-1.0 and HMX@PTL-2.0)was unchanged(5 J).Present results potentially enable large-scale fabrication of polymorphic energetic materials with outstanding thermal stability by novel lysozyme coating.

Topological phase transition in compressed van der Waals superlattice heterostructure BiTeCl/HfTe_(2)

Based on first-principles calculations,we investigate the electronic band structures and topological properties of heterostructure BiTeCl/HfTe_(2) under c-direction strain.In the primitive structure,this material undergoes a phase transition from an insulator with a narrow indirect gap to a metal by strong spin-orbital coupling.When strain effect is considered,band inversion at time-reversal invariant point Z is responsible for the topological phase transition.These nontrivial topologies are caused by two different types of band crossings.The observable topological surface states in(110)surface also support that this material experiences topological phase transition twice.The layered heterostructure with van der Waals force provides us with a new desirable platform upon which to control topological phase transition and construct topological superconductors.

Detecting the quantum phase transition from the perspective of quantum information in the Aubry–André model

We investigate the effectiveness of entropic uncertainty, entanglement and steering in discerning quantum phase transitions(QPTs). Specifically, we observe significant fluctuations in entropic uncertainty as the driving parameter traverses the phase transition point. It is observed that the entropic uncertainty, entanglement and quantum steering, based on the electron distribution probability, can serve as indicators for detecting QPTs. Notably, we reveal an intriguing anticorrelation relationship between entropic uncertainty and entanglement in the Aubry–André model. Moreover, we explore the feasibility of detecting a QPT when the period parameter is a rational number. These observations open up new and efficient avenues for probing QPTs.

Comparative study on phase transition behaviors of fractional molecular field theory and random-site Ising model

Fractional molecular field theory(FMFT)is a phenomenological theory that describes phase transitions in crystals with randomly distributed components,such as the relaxor-ferroelectrics and spin glasses.In order to verify the feasibility of this theory,this paper fits it to the Monte Carlo simulations of specific heat and susceptibility versus temperature of two-dimensional(2D)random-site Ising model(2D-RSIM).The results indicate that the FMFT deviates from the 2D-RSIM significantly.The main reason for the deviation is that the 2D-RSIM is a typical system of component random distribution,where the real order parameter is spatially heterogeneous and has no symmetry of space translation,but the basic assumption of FMFT means that the parameter is spatially uniform and has symmetry of space translation.

Triple points and phase transitions of D-dimensional dyonic Ad S black holes with quasitopological electromagnetism in Einstein–Gauss–Bonnet gravity

By considering the negative cosmological constant Λ as a thermodynamic pressure, we study the thermodynamics and phase transitions of the D-dimensional dyonic Ad S black holes(BHs) with quasitopological electromagnetism in Einstein–Gauss–Bonnet(EGB) gravity. The results indicate that the small/large BH phase transition that is similar to the van der Waals(vdW) liquid/gas phase transition always exists for any spacetime dimensions. Interestingly, we then find that this BH system exhibits a more complex phase structure in 6-dimensional case that is missed in other dimensions.Specifically, it shows for D = 6 that we observed the small/intermediate/large BH phase transitions in a specific parameter region with the triple point naturally appeared. Moreover, when the magnetic charge turned off, we still observed the small/intermediate/large BH phase transitions and triple point only in 6-dimensional spacetime, which is consistent with the previous results. However, for the dyonic Ad S BHs with quasitopological electromagnetism in Einstein–Born–Infeld(EBI) gravity, the novel phase structure composed of two separate coexistence curves observed by Li et al. [Phys. Rev. D105 104048(2022)] disappeared in EGB gravity. This implies that this novel phase structure is closely related to gravity theories, and seems to have nothing to do with the effect of quasitopological electromagnetism. In addition, it is also true that the critical exponents calculated near the critical points possess identical values as mean field theory. Finally, we conclude that these findings shall provide some deep insights into the intriguing thermodynamic properties of the dyonic Ad S BHs with quasitopological electromagnetism in EGB gravity.

The Negative Thermal Expansion Property of NdMnO_(3) Based on Pores Effect and Phase Transition

A novel negative thermal expansion(NTE) material NdMnO_(3) was synthesized by solid-state method at 1 523 K. The crystal structure, phase transition, pores effect and negative expansion properties of NdMnO_(3) were investigated by variable temperature X-ray diffraction(XRD), scanning electron microscope(SEM) and variable temperature Raman spectra. The compound exhibits NTE properties in the orderly O' phase crystal structure. When the temperature is from 293 to 759 K, the ceramic NdMnO_(3) shows negative thermal expansion of-4.7×10^(-6)/K. As temperature increases, the ceramic NdMnO_(3) presents NTE property range from 759 to 1 007 K. The average linear expansion coefficient is-18.88×10^(-6)/K. The physical mechanism of NTE is discussed and clarified through experiments.

Inhibiting the phase transition of WO_(3)for highly stable aqueous electrochromic battery

Aqueous electrochromic battery(ECB)has shown intense potential for achieving energy storage and saving simultaneously.While tungsten oxide(WO_(3))is the most promising EC material for commercialization,the cycling stability of WO_(3)-based aqueous ECBs is currently unsatisfactory due to the repeated phase transition during the redox process and the corrosion by acidic electrolytes.Herein,we present a titanium-tungsten oxide alloy(Ti-WO_(3))with controllable morphology and crystal phase synthesized by a facile hot injection method to overcome the challenges.In contrast to conventional monoclinic WO_(3),the Ti-WO_(3)nanorods can stably maintain their cubic crystal phase during the redox reaction in an acidic electrolyte,thus leading to dramatically enhanced response speed and cycling stability,Specifically,when working in a well-matched hybrid Al^(3+)/Zn^(2+)aqueous electrolyte,our phasetransition-free cubic Ti-WO_(3)exhibits an ultra-high cycling stability(>20000 cycles),fast response speed(3,95 s/4,65 s for bleaching/coloring),as well as excellent discharge areal capacity of 214.5 mA h m^(-2),We further fabricate a fully complementa ry aqueous electrochromic device,for the first time,using a Ti-WO_(3)/Prussian blue device architecture.Remarkably,the complementary ECB shows>10000 stable operation cycles,attesting to the feasibility of our Ti-WO_(3)for practical applications.Our work validates the significance of inhibiting the phase transitions of WO_(3)during the electrochromic process for realizing highly cyclable aqueous ECB,which can possibly provide a generalized design guidance for other high-quality metallic oxides for electrochemical applications.

Multi-functional photonic spin Hall effect sensor controlled by phase transition

Photonic spin Hall effect(PSHE), as a novel physical effect in light–matter interaction, provides an effective metrological method for characterizing the tiny variation in refractive index(RI). In this work, we propose a multi-functional PSHE sensor based on VO_(2), a material that can reveal the phase transition behavior. By applying thermal control, the mutual transformation into different phase states of VO_(2) can be realized, which contributes to the flexible switching between multiple RI sensing tasks. When VO_(2) is insulating, the ultrasensitive detection of glucose concentrations in human blood is achieved. When VO_(2) is in a mixed phase, the structure can be designed to distinguish between the normal cells and cancer cells through no-label and real-time monitoring. When VO_(2) is metallic, the proposed PSHE sensor can act as an RI indicator for gas analytes. Compared with other multi-functional sensing devices with the complex structures, our design consists of only one analyte and two VO_(2) layers, which is very simple and elegant. Therefore, the proposed VO_(2)-based PSHE sensor has outstanding advantages such as small size, high sensitivity, no-label, and real-time detection, providing a new approach for investigating tunable multi-functional sensors.

Generalized Mechanism for the Solid Phase Transition of M_(2)O_(3)(M=Al,Ga)Featuring Single Cation Migration and Martensitic Lattice Transformation

Al_(2)O_(3)and Ga_(2)O_(3)exhibit numerous crystal phases with distinct stabilities and materialproperties.However,the phase transitions among thosematerialsare typicallyundesirable in industrial applications,making it imperative to elucidate the transition mechanisms between these phases.The configurational similarities between Al_(2)O_(3)and Ga_(2)O_(3)allow for the replication of phase transition pathways between these materials.In this study,we investigate the potential phase transition pathway of alumina from the 0-phase to the α-phase using stochastic surface walking global optimization based on global neural network potentials,while extending an existing Ga_(2)O_(3)phase transition path.Through this exploration,we identify a novel single-atom migration pseudomartensitic mechanism,which combines martensitic transformation with single-atom diffusion.This discovery offers valuable insights for experimental endeavors aimed at stabilizing alumina in transitional phases.

Ascending phase of solar cycle 25 tilts the current El Nino-Southern oscillation transition

自2020年初夏,赤道太平洋地区出现拉尼娜现象并持续两年半多(以下简称2020拉尼娜),对其未来演变的预测引起了很多关注,考虑到11年太阳周期活动对热带太平洋SST异常可能存在锁相影响,本研究分析了当前太阳活动周(即第25太阳周(SC25))对目前热带太平洋ENSO现象未来演变的调节作用,基于历史太阳周的统计特征,作者对第25太阳周达到其最大值的时间提出三种可能的情景,并讨论了不同情景下的太阳活动对未来两年ENSO演变的可能影响,第25太阳周的持续上升阶段在一定程度上抑制了当前2023厄尔尼诺现象发展为超级事件.

Unexpected Twinning and Phase-Transition of the Indentation Standards, Their Transition Energies, and Scientific Dichotomy

The general use of aluminium as an indentation standard for the iteration of contact heights for the determination of ISO-14577 hardness and elastic modulus is challenged because of as yet not appreciated phase-changes in the physical force-depth standard curve that seemed to be secured by claims from 1992. The physical and mathematical analyses with closed formulas avoid the still world-wide standardized energy-law violation by not reserving 33.33% (h2 belief) (or 20% h3/2 physical law) of the loading force and thus energy for all not depth producing events but using 100% for the depth formation is a severe violation of the energy law. The not depth producing part of the indentation work cannot be done with zero energy! Both twinning and structural phase-transition onsets and normalized phase-transition energies are now calculated without iterations but with physically correct closed arithmetic equations. These are reported for Berkovich and cubecorner indentations, including their comparison on geometric grounds and an indentation standard without mechanical twinning is proposed. Characteristic data are reported. This is the first detection of the indentation twinning of aluminium at room temperature and the mechanical twinning of fused quartz is also new. Their disqualification as indentation standards is established. Also, the again found higher load phase-transitions disqualify aluminium and fused quartz as ISO-ASTM 14577 (International Standardization Organization and American Society for Testing and Materials) standards for the contact depth “hc” iterations. The incorrect and still world-wide used black-box values for H- and Er-values (the latter are still falsely called “Young’s moduli” even though they are not directional) and all mechanical properties that depend on them. They lack relation to bulk moduli from compression experiments. Experimentally obtained and so published force vs depth parabolas always follow the linear FN = kh3/2 + Fa equation, where Fa is the axis-cut before and after the phase-transition branches (never “h2” as falsely enforced and used for H, Er and giving incorrectly calculated parameters). The regression slopes k are the precise physical hardness values, which for the first time allow for precise calculation of the mechanical qualities by indentation in relation to the geometry of the indenter tip. Exactly 20% of the applied force and thus energy is not available for the indentation depth. Only these scientific k-values must be used for AI-advises at the expense of falsely iterated indentation hardness H-values. Any incorrect H-ISO-ASTM and also the iterated Er-ISO-ASTM modulus values of technical materials in artificial intelligence will be a disaster for the daily safety. The AI must be told that these are unscientific and must therefore be replaced by physical data. Iterated data (3 and 8 free parameters!) cannot be transformed into physical data. One has to start with real experimental loading curves and an absolute ZerodurR standard that must be calibrated with standard force and standard length to create absolute indentation results. .

First-and second-order phase transitions in RE_(6)Co_(2)Ga(RE=Ho,Dy or Gd)cryogenic magnetocaloric materials

Rare-earth(RE)rich intermetallics crystallizing in orthorhombic Ho_(6)Co_(2)Ga-type crystal structure exhibit peculiar magnetic properties that are not widely reported for their magnetic ordering,order of magnetic phase transition,and related magnetocaloric behavior.By tuning the type of RE element in RE_(6)Co_(2)Ga(RE=Ho,Dy or Gd)compounds,metamagnetic anti-to-paramagnetic(AF to PM)phase transitions could be tuned to ferro-to-paramagnetic(FM to PM)phase transitions.Furthermore,the FM ground state for Gd_(6)Co_(2)Ga is confirmed by density functional theory calculations in addition to experimental observations.The field dependence magnetocaloric and Banerjee’s criteria demonstrate that Ho_(6)Co_(2)Ga and Dy_(6)Co_(2)Ga undergo a first-order phase transition in addition to a second-order phase transition,whereas only the latter is observed for Gd_(6)Co_(2)Ga.The two extreme alloys of the series,Ho_(6)Co_(2)Ga and Gd_(6)Co_(2)Ga,show maximum isothermal entropy change(|ΔS_(iso)^(max)(5T)|)of 10.1 and 9.1 J kg^(-1)K^(-1)at 26 and 75 K,close to H_(2)and N_(2)liquefaction,respectively.This outstanding magnetocaloric effect performance makes the RE6 Co_(2)Ga series of potential for cryogenic magnetic refrigeration applications.

Multi-threshold second-order phase transition in laser

We present a theory of the multi-threshold second-order phase transition,and experimentally demonstrate the multi-threshold secondorder phase transition phenomenon.With carefully selected parameters,in an external cavity diode laser system,we observe secondorder phase transition with multiple(three or four) thresholds in the measured power-current-temperature three dimensional phase diagram.Such controlled death and revival of second-order phase transition sheds new insight into the nature of ubiquitous secondorder phase transition.Our theory and experiment show that the single threshold second-order phase transition is only a special case of the more general multi-threshold second-order phase transition,which is an even richer phenomenon.

Unveiling the pressure-driven metal–semiconductor–metal transition in the doped TiS_(2)

Conventional theories expect that materials under pressure exhibit expanded valence and conduction bands,leading to increased electrical conductivity.Here,we report the electrical properties of the doped 1T-TiS_(2) under high pressure by electrical resistance investigations,synchrotron x-ray diffraction,Raman scattering and theoretical calculations.Up to 70 GPa,an unusual metal-semiconductor-metal transition occurs.Our first-principles calculations suggest that the observed anti-Wilson transition from metal to semiconductor at 17 GPa is due to the electron localization induced by the intercalated Ti atoms.This electron localization is attributed to the strengthened coupling between the doped Ti atoms and S atoms,and the Anderson localization arising from the disordered intercalation.At pressures exceeding 30.5 GPa,the doped TiS_(2) undergoes a re-metallization transition initiated by a crystal structure phase transition.We assign the most probable space group as P2_(1)2_(1)2_(1).Our findings suggest that materials probably will eventually undergo the Wilson transition when subjected to sufficient pressure.

Topological phase transition in network spreading

This paper investigates information spreading from the perspective of topological phase transition.Firstly,a new hybrid network is constructed based on the small-world networks and scale-free networks.Secondly,the attention mechanism of online users in information spreading is studied from four aspects:social distance,individual influence,content richness,and individual activity,and a dynamic evolution model of connecting with spreading is designed.Eventually,numerical simulations are conducted in three types of networks to verify the validity of the proposed dynamic evolution model.The simulation results show that topological structure and node influence in different networks have undergone phase transition,which is consistent with the phenomenon that followers and individual influence in real social networks experience phase transition within a short period.The infection density of networks with the dynamic evolution rule changes faster and reaches higher values than that of networks without the dynamic evolution rule.Furthermore,the simulation results are compared with the real data,which shows that the infection density curve of the hybrid networks is closer to that of the real data than that of the small-world networks and scale-free networks,verifying the validity of the model proposed in this paper.

Pressure-induced phase transition and electronic structure evolution in layered semimetal HfTe_(2)

Motivated by the recent experimental work,the pressure-induced structural transition of well-known two-dimensional(2D)1T-Hf Te_(2)was investigated up to 50 GPa through the advanced CALYPSO structure search technique combined with the first-principles calculations.Our calculations suggested that the 1T-Hf Te_(2)will first transform to C2/m phase at 3.6 GPa with a volume reduction of 7.6%and then to P62m phase at 9.6 GPa with a volume collapse of 4.6%.The occurrences of 3D C2/m and P62m phases mainly originated from the enhanced Te-Te interlayer coupling and the drastic distortions of Hf-Te polyhedrons in P3m1 phase under compression.Concomitantly,the coordination number of Hf atoms increased from six in P3m1 to eight in C2/m and eventually to nine in P62m at elevated pressure.The metallic and semimetallic nature of C2/m and P62m phases were characterized,and the evidence of the reinforced covalent interactions of Te-Hf and Te-Te orbitals in these two novel high-pressure phases were manifested by the atom-projected electronic DOS and Bader charge.

Liquid–liquid phase transition in confined liquid titanium

We report the layering and liquid–liquid phase transition of liquid titanium confined between two parallel panel walls.Abnormal changes in the volume and the potential energy confirm the existence of the liquid–liquid phase transition of the liquid titanium. The typical feature of the liquid–liquid phase transition is layering, which is induced by the slit size,pressure and temperature. We highlight the fact that the slit size and pressure will determine the number of layers. In addition, with the change in the slit size, the density of the confined liquid expresses a fluctuating law. The phase diagram of the layering transition is drawn to clearly understand the layering. This study provides insights into the liquid–liquid phase transition of liquid metal in a confined space.