Multifunctional lead-free double perovskites demonstrate remarkable potential towards applications in various fields.Herein,an environmentally-friendly,low-cost,high-throughput Cs_(2)NaFeCl_(6) single crystal with exc...Multifunctional lead-free double perovskites demonstrate remarkable potential towards applications in various fields.Herein,an environmentally-friendly,low-cost,high-throughput Cs_(2)NaFeCl_(6) single crystal with exceedingly high thermal stability is designed and grown.It obtains a cubic lattice system in the temperature range of 80-500 K,accompanied by a completely reversible chromatic variation ranging from yellow to black.Importantly,the intriguing thermochromism is proved to own extremely high reproducibility(over 1000 cycles)without a hysteretic effect,originating from its structural flexibility that including(i)the noteworthy distortion/deformation of[NaCl_(6)]5−and[FeCl_(6)]3−octahedra;(ii)order-disorder arrangement transition of[NaCl_(6)]5−and[FeCl6]3−octahedra as the function of temperature.This study paves the way towards a new class of smart windows and camouflage coatings with an unprecedented colour range based on a Cs_(2)NaFeCl_(6) perovskite.展开更多
Based on cluster variation method (CVM) and natural iteration method (MM),order-disorder phase transition in the intercalation compounds M_(1/2)TiS_2 is simulated bycomputer. The favorable conditions, under which 3^(1...Based on cluster variation method (CVM) and natural iteration method (MM),order-disorder phase transition in the intercalation compounds M_(1/2)TiS_2 is simulated bycomputer. The favorable conditions, under which 3^(1/2)a_0 x a_0 superstructure is formed, aregiven, and the results are in good agreement with the experiments and theoretical calculations. Therelationship between critical temperature and M-ion-vacancy interaction parameter is linear.展开更多
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 transitio...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.展开更多
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 drivi...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.展开更多
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 ver...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.展开更多
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 in...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.展开更多
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 electromagnet...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.展开更多
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 sta...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.展开更多
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...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.展开更多
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-change...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. .展开更多
The structural phase transition compound {[(CH3)2CHCH2]2NH2}·[CF3COO] (1) has been synthesized based on the diisobutylamine and trifluoroacetic acid. The DSC data reveal that 1 undergoes a phase transition at...The structural phase transition compound {[(CH3)2CHCH2]2NH2}·[CF3COO] (1) has been synthesized based on the diisobutylamine and trifluoroacetic acid. The DSC data reveal that 1 undergoes a phase transition at 277 K (Tc). When one chlorine atom replaces one fluorine atom on trifluoroacetate anion, three order-disorder phase transitions at 251 K (Ti), 282 K (T2) and 290 K could be achieved owing to a stepwise release of rotation motions of the anion and cation in {[(CH3)2CHCH2]2NH2}·[CF2C[COO] (2). Based on the variable temperature crystal structures, the phase transition in compound 1 is triggered by the rotation of three fluorine atoms on the trifluoroacetate anion synchronized with the motions of the methyl groups on the diisobutylammonium cation. However, in compound 2, the phase transitions can be realized by a sequence of motions of both the anion and cation. Besides, the dielectric- temperature dependences were investigated in order to prove this regulation process. All of this investigation will be beneficial to design and synthesis of the novel phase transition materials and molecular dielectric materials on pur- pose.展开更多
An overview is presented on the order-disorder structural transitions and the dielectric mechanism in the complex-perovskite type relaxor ferroelectrics, i.e., the relaxors. Emphasis is put on the theoretical understa...An overview is presented on the order-disorder structural transitions and the dielectric mechanism in the complex-perovskite type relaxor ferroelectrics, i.e., the relaxors. Emphasis is put on the theoretical understanding of the structural transitions, the macroscopic dielectric properties, and the relationship between them. The influences of the composition, the temperature, and the atomic interactions on the order-disorder microstructures can be well understood in the cluster-variation-method calculations. The criterion drawn from theoretical analysis is successful in predicting the order-disorder structure of relaxors. Among various physical models about relaxors, the dipole glassy model that described the dielectric response as the thermally activated flips of the local spontaneous polarization under random interactions is discussed in details. The Monte Carlo simulation results of this model are consistent with the linear and nonlinear experiments of relaxors.展开更多
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) un...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.展开更多
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 c...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.展开更多
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–liqu...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.展开更多
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 att...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.展开更多
We report a comprehensive study on a layered-structure compound of NaZn_(4)As_(3),which has been predicted to be an ideal topological semimetal(TSM) candidate.It is found that NaZn_(4)As_(3) undergoes a structural tra...We report a comprehensive study on a layered-structure compound of NaZn_(4)As_(3),which has been predicted to be an ideal topological semimetal(TSM) candidate.It is found that NaZn_(4)As_(3) undergoes a structural transformation from high temperature rhombohedral to a low temperature monoclinic phase.The electric resistivity exhibits a metal-to-insulatorlike transition at around 100 K,and then develops a plateau at low temperature,which might be related to the protected topologically conducting surface states.Our first-principles calculation confirms further that NaZn_(4)As_(3) is a topological insulator(TI) for both different phases rather than a previously proposed TSM.The Hall resistivity reveals that the hole carriers dominate the transport properties for the whole temperature range investigated.Furthermore,an obvious kink possibly associated to the structure transition has been detected in thermopower around ~ 170 K.The large thermopower and moderate κ indicate that NaZn_(4)As_(3) and/or its derivatives can provide a good platform for optimizing and studying the thermoelectric performance.展开更多
We study the quantum phase transition and entanglement in the Jaynes-Cummings model with squeezed light,utilize a special transformation method to obtain the analytical ground state of the model within the near-resona...We study the quantum phase transition and entanglement in the Jaynes-Cummings model with squeezed light,utilize a special transformation method to obtain the analytical ground state of the model within the near-resonance regime,and numerically verify the validity of the analytical ground state.It is found that the ground state exhibits a first-order quantum phase transition at the critical point linearly induced by squeezed light,and the ground state entanglement reaches its maximum when the qubit-field coupling strength is large enough at the critical point.展开更多
Zirconia has been extensively used in aerospace,military,biomedical and industrial fields due to its unusual combination of high mechanical,electrical and thermal properties.However,the fundamental and critical phase ...Zirconia has been extensively used in aerospace,military,biomedical and industrial fields due to its unusual combination of high mechanical,electrical and thermal properties.However,the fundamental and critical phase transition process of zirconia has not been well studied because of its difficult first-order phase transition with formidable energy barrier.Here,we generated a machine learning interatomic potential with ab initio accuracy to discover the mechanism behind all kinds of phase transition of zirconia at ambient pressure.The machine learning potential precisely characterized atomic interactions among all zirconia allotropes and liquid zirconia in a wide temperature range.We realized the challenging reversible first-order monoclinic-tetragonal and cubicliquid phase transition processes with enhanced sampling techniques.From the thermodynamic information,we gave a better understanding of the thermal hysteresis phenomenon in martensitic monoclinic-tetragonal transition.The phase diagram of zirconia from our machine learning potential based molecular dynamics simulations corresponded well with experimental results.展开更多
基金The research was funded by the National Natural Science Foundation of China(No.51802120,51872126,22075103,51672111)Guangdong Basic and Applied Basic Research Foundation for Distinguished Young Scholar(No.2019B151502030)+7 种基金Natural Science Foundation of Guangdong Province(No.2018030310181)the Science and Technology Plan Project of Guangzhou(No.202002030159)Guangdong Basic and Applied Basic Research Foundation for Young Scholar(No.2020A1515111057)‘100 Talents Program of Hebei Province’(No.E2014100008)the Fundamental Research Funds for the Central Universities(No.21619406)X.Y.thanks for the Special Funds for the Cultivation of Guangdong College Students'Scientific and Technological Innovation("Climbing Program"Special Funds)(No.pdjh2019a0055)J.Fan also thanks for the project support for"Young Top talents"in the Pearl River Talent Project of Guangdong Province(2017GC010424)the Guangdong Provincial Innovation and Entrepreneurship Project(grant 2016ZT06D081).
文摘Multifunctional lead-free double perovskites demonstrate remarkable potential towards applications in various fields.Herein,an environmentally-friendly,low-cost,high-throughput Cs_(2)NaFeCl_(6) single crystal with exceedingly high thermal stability is designed and grown.It obtains a cubic lattice system in the temperature range of 80-500 K,accompanied by a completely reversible chromatic variation ranging from yellow to black.Importantly,the intriguing thermochromism is proved to own extremely high reproducibility(over 1000 cycles)without a hysteretic effect,originating from its structural flexibility that including(i)the noteworthy distortion/deformation of[NaCl_(6)]5−and[FeCl_(6)]3−octahedra;(ii)order-disorder arrangement transition of[NaCl_(6)]5−and[FeCl6]3−octahedra as the function of temperature.This study paves the way towards a new class of smart windows and camouflage coatings with an unprecedented colour range based on a Cs_(2)NaFeCl_(6) perovskite.
基金This work was supported by the Foundation of Civil Aviation University of China (No. 2001-3-18).
文摘Based on cluster variation method (CVM) and natural iteration method (MM),order-disorder phase transition in the intercalation compounds M_(1/2)TiS_2 is simulated bycomputer. The favorable conditions, under which 3^(1/2)a_0 x a_0 superstructure is formed, aregiven, and the results are in good agreement with the experiments and theoretical calculations. Therelationship between critical temperature and M-ion-vacancy interaction parameter is linear.
基金the China National Nature Science Foundation(Grant No.12102404)。
文摘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.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.12075001 and 12175001)Anhui Provincial Key Research and Development Plan(Grant No.2022b13020004)the Fund of CAS Key Laboratory of Quantum Information(Grant No.KQI201701)。
文摘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.
基金Project supported by the Open Project of the Key Laboratory of Xinjiang Uygur Autonomous Region,China(Grant No.2021D04015)the Yili Kazakh Autonomous Prefecture Science and Technology Program Project,China(Grant No.YZ2022B021).
文摘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.
文摘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.
基金supported by the National Natural Science Foundation of China (Grant No. 11903025)the Starting Fund of China West Normal University (Grant No. 18Q062)+2 种基金the Sichuan Science and Technology Program (Grant No. 2023ZYD0023)the Sichuan Youth Science and Technology Innovation Research Team (Grant No. 21CXTD0038)the Natural Science Foundation of Sichuan Province (Grant No. 2022NSFSC1833)。
文摘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.
基金funded by the Science and Technology Development Fund,Macao SAR(File no.0052/2021/AGJ,0027/2023/AMJ,0083/2023/ITP2 and 0107/2023/AFJ)the Multi-Year Research Grants(MYRG2022-00063-IAPME,MYRG-GRG2023-00230-IAPME-UMDF)from the University of Macao+1 种基金the Guangdong Science and Technology Plan(2022A0505020022)the Major Science and Technology Research and Development Project of Jiangxi Province(20223AAE01003)。
文摘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.
基金supported by the National Key R&D Program of China(2018YFC1900500)the Graduate Scientific Research and Innovation Foundation of Chongqing,China(Grant No.CYB20002).
文摘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.
文摘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. .
基金This work was financially supported by the 973 Pro- ject from the Ministry of Science and Technology of China (No. 2014CB84561), and the National Natural Science Foundation of China (Nos. 21571150, 21431005 and 21390391).
文摘The structural phase transition compound {[(CH3)2CHCH2]2NH2}·[CF3COO] (1) has been synthesized based on the diisobutylamine and trifluoroacetic acid. The DSC data reveal that 1 undergoes a phase transition at 277 K (Tc). When one chlorine atom replaces one fluorine atom on trifluoroacetate anion, three order-disorder phase transitions at 251 K (Ti), 282 K (T2) and 290 K could be achieved owing to a stepwise release of rotation motions of the anion and cation in {[(CH3)2CHCH2]2NH2}·[CF2C[COO] (2). Based on the variable temperature crystal structures, the phase transition in compound 1 is triggered by the rotation of three fluorine atoms on the trifluoroacetate anion synchronized with the motions of the methyl groups on the diisobutylammonium cation. However, in compound 2, the phase transitions can be realized by a sequence of motions of both the anion and cation. Besides, the dielectric- temperature dependences were investigated in order to prove this regulation process. All of this investigation will be beneficial to design and synthesis of the novel phase transition materials and molecular dielectric materials on pur- pose.
基金State Key Program of Basic ResearchDevelopm ent! (No.G2 0 0 0 0 6 710 8) the NationalNatural Science Foundation of Chin
文摘An overview is presented on the order-disorder structural transitions and the dielectric mechanism in the complex-perovskite type relaxor ferroelectrics, i.e., the relaxors. Emphasis is put on the theoretical understanding of the structural transitions, the macroscopic dielectric properties, and the relationship between them. The influences of the composition, the temperature, and the atomic interactions on the order-disorder microstructures can be well understood in the cluster-variation-method calculations. The criterion drawn from theoretical analysis is successful in predicting the order-disorder structure of relaxors. Among various physical models about relaxors, the dipole glassy model that described the dielectric response as the thermally activated flips of the local spontaneous polarization under random interactions is discussed in details. The Monte Carlo simulation results of this model are consistent with the linear and nonlinear experiments of relaxors.
基金supported by the National Natural Science Foundation of China (Grant No. 12304072)Program for Science and Technology Innovation Team in Zhejiang (Grant No. 2021R01004)+1 种基金Natural Science Foundation of Ningbo(Grant No. 2021J121)supported by the User Experiment Assist System of Shanghai Synchrotron Radiation Facility (SSRF)。
文摘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.
基金Project supported by the National Natural Science Foundation of China(Grant No.11964026)the Natural Science Basic Research Plan in Shaanxi Province of China(Grant Nos.2023-JC-YB-021,2022JM-035,and 2022JQ-008)。
文摘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.
基金supported by the National Natural Science Foundation of China (Grant Nos. U1806219 and 52171038)the Special Funding in the Project of the Taishan Scholar Construction Engineering and the Program of Jinan Science and Technology Bureau (Grant No. 2020GXRC019)Key R&D Projects in Shandong Province, China (Grant No. 2021SFGC1001)。
文摘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.
基金the National Natural Science Foundation of China(Grant Nos.61863025 and 62266030)Program for International S&T Cooperation Projects of Gansu Province of China(Grant No.144WCGA166)Program for Longyuan Young Innovation Talents and the Doctoral Foundation of LUT.
文摘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.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 11874417 and 12274440)the Strategic Priority Research Program (B) of Chinese Academy of Sciences (Grant No. XDB33010100)the Fund from the Ministry of Science and Technology of China (Grant No. 2022YFA1403903)。
文摘We report a comprehensive study on a layered-structure compound of NaZn_(4)As_(3),which has been predicted to be an ideal topological semimetal(TSM) candidate.It is found that NaZn_(4)As_(3) undergoes a structural transformation from high temperature rhombohedral to a low temperature monoclinic phase.The electric resistivity exhibits a metal-to-insulatorlike transition at around 100 K,and then develops a plateau at low temperature,which might be related to the protected topologically conducting surface states.Our first-principles calculation confirms further that NaZn_(4)As_(3) is a topological insulator(TI) for both different phases rather than a previously proposed TSM.The Hall resistivity reveals that the hole carriers dominate the transport properties for the whole temperature range investigated.Furthermore,an obvious kink possibly associated to the structure transition has been detected in thermopower around ~ 170 K.The large thermopower and moderate κ indicate that NaZn_(4)As_(3) and/or its derivatives can provide a good platform for optimizing and studying the thermoelectric performance.
基金Project supported by the Natural Science Foundation of Fujian Province,China(Grant No.2021J01574).
文摘We study the quantum phase transition and entanglement in the Jaynes-Cummings model with squeezed light,utilize a special transformation method to obtain the analytical ground state of the model within the near-resonance regime,and numerically verify the validity of the analytical ground state.It is found that the ground state exhibits a first-order quantum phase transition at the critical point linearly induced by squeezed light,and the ground state entanglement reaches its maximum when the qubit-field coupling strength is large enough at the critical point.
基金the Creative Research Groups of National Natural Science Foundation of China(Grant No.51921006)National Natural Science Foundation of China(Grant No.52322803)。
文摘Zirconia has been extensively used in aerospace,military,biomedical and industrial fields due to its unusual combination of high mechanical,electrical and thermal properties.However,the fundamental and critical phase transition process of zirconia has not been well studied because of its difficult first-order phase transition with formidable energy barrier.Here,we generated a machine learning interatomic potential with ab initio accuracy to discover the mechanism behind all kinds of phase transition of zirconia at ambient pressure.The machine learning potential precisely characterized atomic interactions among all zirconia allotropes and liquid zirconia in a wide temperature range.We realized the challenging reversible first-order monoclinic-tetragonal and cubicliquid phase transition processes with enhanced sampling techniques.From the thermodynamic information,we gave a better understanding of the thermal hysteresis phenomenon in martensitic monoclinic-tetragonal transition.The phase diagram of zirconia from our machine learning potential based molecular dynamics simulations corresponded well with experimental results.