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
Polymer-derived ceramic(PDC) thin films are promising wear-resistant coatings for protecting metals and carbon-carbon composites from corrosion and oxidation.However,the high pyrolysis temperature hinders the applicat...Polymer-derived ceramic(PDC) thin films are promising wear-resistant coatings for protecting metals and carbon-carbon composites from corrosion and oxidation.However,the high pyrolysis temperature hinders the applications on substrate materials with low melting points.We report a new synthesis route for PDC coatings using initiated chemical vapor deposited poly(1,3,5-trivinyl-1,3,5-trimethylcyclotrisiloxane)(pV_3D_3) as the precurs or.We investigated the changes in siloxane moieties and the network topology,and proposed a three-stage mechanism for the thermal annealing process.The rise of the connectivity number for the structures obtained at increased annealing temperatures was found with strong correlation to the enhanced mechanical properties and thermal conductivity.Our PDC films obtained via annealing at 850℃ exhibit at least 14.6% higher hardness than prior reports for PDCs synthesized below 1100℃.Furthermore,thermal conductivity up to 1.02 W(mK)^(-1) was achieved at the annealing temperature as low as 700℃,which is on the same order of magnitude as PDCs obtained above 1100℃.Using minimum thermal conductivity models,we found that the thermal transport is dominated by diffusons in the films below the percolation of rigidity,while ultra-short mean-free path phonons contribute to the thermal conductivity of the films above the percolation threshold.The findings of this work provide new insights for the development of wear-resistant and thermally conductive PDC thin films for durable protection coatings.展开更多
By modifying the interchange interactions and the transverse fields on the epitaxy surface layer,this paper studies the phase transition properties of an n-layer ferroelectric thin film by the Fermi-type Green's f...By modifying the interchange interactions and the transverse fields on the epitaxy surface layer,this paper studies the phase transition properties of an n-layer ferroelectric thin film by the Fermi-type Green's function technique based on the transverse Ising model with a four-spin interaction.The special attention is given to the effect of the epitaxy surface layer on the first-order phase transition properties in the parameter space constructed by the ratios of the bulk transverse field and the bulk four-spin interaction to the bulk two-spin interaction with the framework of the higher-order decoupling approximation to the Fermi-type Green's function.The results show that the first-order phase transition properties will be changed significantly due to the modification of interchange interaction and transverse field parameters on the epitaxy surface layer.The dependence of the first-order phase transition properties on the thickness of ferroelectric thin films is also discussed.展开更多
The origin of ferromagnetism in epitaxial strained LaCoO_(3-x)films has long been controversial.Here,we investigated the magnetic behavior of a series of oxygen vacancy-ordered LaCoO_(3-x)films on different substrates...The origin of ferromagnetism in epitaxial strained LaCoO_(3-x)films has long been controversial.Here,we investigated the magnetic behavior of a series of oxygen vacancy-ordered LaCoO_(3-x)films on different substrates.Obvious ferromagnetism was observed in perovskite LaCoO_(3)/LSAT(LSAT=(LaAlO_(3))0.3(SrAlTaO_(6))_(0.7))and LaCoO_(3)/SrTiO_(3) films,while LaCoO_(3)/LaAlO_(3)films showed weak ferromagnetic behavior.Meanwhile,LaCoO_(2.67) films exhibited antiferromagnetic behavior.An unexpected low-temperature ferromagnetic phenomenon with a Curie temperature of~83 K and a saturation magnetization of~1.2μB/Co was discovered in 15 nm thick LaCoO_(2.5)/LSAT thin films,which is probably related to the change in the interface CoO_(6) octahedron rotation pattern.Meanwhile,the observed ferromagnetism gradually disappeared as the thickness of the film increased,indicating a relaxation of tensile strain.Analysis suggests that the rotation and rhombohedral distortion of the CoO_(6) octahedron weakened the crystal field splitting and promoted the generation of the ordered high-spin state of Co^(2+).Thus the super-exchange effect between Co^(2+)(high spin state),Co^(2+)(low spin state)and Co^(2+)(high spin state)produced a low-temperature ferromagnetic behavior.However,compressive-strained LaCoO_(2.5)film on a LaAlO_(3)substrate showed normal anti-ferromagnetic behavior.These results demonstrate that both oxygen vacancies and tensile strain are correlated with the emergent magnetic properties in epitaxial LaCoO_(3-x)films and provide a new perspective to regulate the magnetic properties of transition oxide thin films.展开更多
The incremental constitutive relation and governing equations with combined stresses for phase transition wave propagation in a thin-walled tube are established based on the phase transition criterion considering both...The incremental constitutive relation and governing equations with combined stresses for phase transition wave propagation in a thin-walled tube are established based on the phase transition criterion considering both the hydrostatic pressure and the deviatoric stress. It is found that the centers of the initial and subsequent phase transition ellipses are shifted along the σ-axis in the στ-plane due to the tension-compression asymmetry induced by the hydrostatic pressure. The wave solution offers the "fast" and "slow" phase transition waves under combined longitudinal and torsional stresses in the phase transition region. The results show some new stress paths and wave structures in a thin-walled tube with phase transition, differing from those of conventional elastic-plastic materials.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
The two-dimensional(2D)material-based thermal switch is attracting attention due to its novel applications,such as energy conversion and thermal management,in nanoscale devices.In this paper,we observed that the rever...The two-dimensional(2D)material-based thermal switch is attracting attention due to its novel applications,such as energy conversion and thermal management,in nanoscale devices.In this paper,we observed that the reversible 2H–1T′phase transition in MoTe_(2)is associated with about a fourfold/tenfold change in thermal conductivity along the X/Y direction by using first-principles calculations.This phenomenon can be profoundly understood by comparing the Mo–Te bonding strength between the two phases.The 2H-MoTe_(2)has one stronger bonding type,while 1T′-MoTe_(2)has three weaker types of bonds,suggesting bonding inhomogeneity in 1T′-MoTe_(2).Meanwhile,the bonding inhomogeneity can induce more scattering of vibration modes.The weaker bonding indicates a softer structure,resulting in lower phonon group velocity,a shorter phonon relaxation lifetime and larger Gr¨uneisen constants.The impact caused by the 2H to 1T′phase transition in MoTe_(2)hinders the propagation of phonons,thereby reducing thermal conductivity.Our study describes the possibility for the provision of the MoTe_(2)-based controllable and reversible thermal switch device.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
Liquid metal gallium has been widely used in numerous fields, from nuclear engineering, catalysts, and energy storage to electronics owing to its remarkable thermal and electrical properties along with low viscosity a...Liquid metal gallium has been widely used in numerous fields, from nuclear engineering, catalysts, and energy storage to electronics owing to its remarkable thermal and electrical properties along with low viscosity and nontoxicity. Compared with high-temperature liquid metals, room-temperature liquid metals, such as gallium(Ga), are emerging as promising alternatives for fabricating advanced energy storage devices, such as phase change materials, by harvesting the advantageous properties of their liquid state maintained without external energy input. However, the thermal and electrical properties of liquid metals at the phase transition are rather poorly studied, limiting their practical applications. In this study, we reported on the physical properties of the solid–liquid phase transition of Ga using a custom-designed, solid–liquid electrical and thermal measurement system. We observed that the electrical conductivity of Ga progressively decreases with an increase in temperature. However, the Seebeck coefficient of Ga increases from 0.2 to 2.1 μV/K, and thermal conductivity from 7.6 to 33 W/(K·m). These electrical and thermal properties of Ga at solid–liquid phase transition would be useful for practical applications.展开更多
ZrW_(2)O_(8)is a typical isotropic negative thermal expansion material with cubic structure.However,quenching preparation,pressure phase transition and metastable structure influence its practical applications.Adoptin...ZrW_(2)O_(8)is a typical isotropic negative thermal expansion material with cubic structure.However,quenching preparation,pressure phase transition and metastable structure influence its practical applications.Adopting P to part-substitute W for ZrW_(2-x)P_(x)O_(8-0.5x)has decreased the sintering temperature and avoided the quenching process.When x=0.1,ZrW_(1.9)P_(0.1)O_(7.95)with a stable cubic structure can be obtained at 1150℃.The thermal expansion coefficient is tailored with the P content,and phase transition temperature is lowered.When x=0.5,thermal expansion coefficient attains-13.6×10^(-6)℃^(-1),ZrW_(1.5)P_(0.5)O_(7.75)exhibits enhance negative thermal expansion property.The difference of electronegativity leads to the decrease of phase transition temperature with the increase of P content.The different radii of ions lead to new structure of materials when P substitutes more.The results suggest that the P atom plays the stabilization role in the crystal structure of ZrW_(2-x)P_(x)O_(8-0.5x).展开更多
Oxygen redox is considered a new paradigm for increasing the practical capacity and energy density of the layered oxide cathodes for Na-ion batteries. However, severe local structural changes and phase transitions dur...Oxygen redox is considered a new paradigm for increasing the practical capacity and energy density of the layered oxide cathodes for Na-ion batteries. However, severe local structural changes and phase transitions during anionic redox reactions lead to poor electrochemical performance with sluggish kinetics.Here, we propose a synergy of Li-Cu cations in harnessing the full potential of oxygen redox, through Li displacement and suppressed phase transition in P3-type layered oxide cathode. P3-type Na_(0.7)[Li_(0.1)Cu_(0.2)Mn_(0.7)]O_(2) cathode delivers a large specific capacity of ~212 mA h g^(-1)at 15 mA g^(-1). The discharge capacity is maintained up to ~90% of the initial capacity after 100 cycles, with stable occurrence of the oxygen redox in the high-voltage region. Through advanced experimental analyses and first-principles calculations, it is confirmed that a stepwise redox reaction based on Cu and O ions occurs for the charge-compensation mechanism upon charging. Based on a concrete understanding of the reaction mechanism, the Li displacement by the synergy of Li-Cu cations plays a crucial role in suppressing the structural change of the P3-type layered material under the oxygen redox reaction, and it is expected to be an effective strategy for stabilizing the oxygen redox in the layered oxides of Na-ion batteries.展开更多
Floquet dynamical quantum phase transitions(DQPTs),which are nonanalytic phenomena recuring periodically in time-periodic driven quantum many-body systems,have been widely studied in recent years.In this article,the F...Floquet dynamical quantum phase transitions(DQPTs),which are nonanalytic phenomena recuring periodically in time-periodic driven quantum many-body systems,have been widely studied in recent years.In this article,the Floquet DQPTs in transverse XY spin chains under the modulation ofδ-function periodic kickings are investigated.We analytically solve the system,and by considering the eigenstate as well as the ground state as the initial state of the Floquet dynamics,we study the corresponding multiple Floquet DQPTs emerged in the micromotion with different kicking moments.The rate function of return amplitude,the Pancharatnam geometric phase and the dynamical topological order parameter are calculated,which consistently verify the emergence of Floquet DQPTs in the system.展开更多
We construct a mapped bilayer quantum Hall system to realize the proposal that two nearly flatbands have opposite Chern numbers.For the C=±1 case,the two Landau levels of the bilayer experience opposite magnetic ...We construct a mapped bilayer quantum Hall system to realize the proposal that two nearly flatbands have opposite Chern numbers.For the C=±1 case,the two Landau levels of the bilayer experience opposite magnetic fields.We consider a mapped bilayer quantum Hall system at total fillingν_(t)=1/2+1/2where the intralayer interaction is repulsive and the interlayer interaction is attractive.We take exact diagonalization(ED)calculations on a torus to study the phase transition when the separation distance d/l_(B)is driven.The critical point at d_(c)/l_(B)=0.68 is characterized by a collapse of degeneracy and a crossing of energy levels.In the region d/l_(B)<d_(c)/l_(B),the states of each level are highly degenerate.The pair-correlation function indicates electrons with opposite pseudo-spins are strong correlated at r=0.We find an exciton stripe phase composed of bound pairs.The ferromagnetic ground state is destroyed by the strong effective attractive potential.An electron composite-Fermion(eCF)and a hole composite Fermion(hCF)are tightly bound.In the region d/lB>d_(c)/l_(B),a crossover from the d→d_(c)limit to the large d limit is observed.The electron and hole composite Fermion liquids(CFL)are realized by composite Fermions(CF)which attach opposite fluxes,respectively.展开更多
This paper investigated on influence of different alloying elements added into duplex stainless steel (DSS) on phase transitions using thermochemical methods in comparison with experiment.The results showed that the m...This paper investigated on influence of different alloying elements added into duplex stainless steel (DSS) on phase transitions using thermochemical methods in comparison with experiment.The results showed that the most possible species in the ferrite phase,austenite phase,σphase,Hcp phase,χphase,and carbide were Cr:Va-type,Fe:Va-type,Ni:Cr:Mo-type,Cr_(2)N-type,Fe_(24)Mo_(10)Cr_(24)-type,and Cr:Mo:C-type,respectively.Furthermore,the Ni,N,Cr,and Mo alloying had significant influences on the transition of each DSS phase.The Ni and N additions obviously raised the temperature at ferrite-1/austenite-1 balance while the Cr and Mo decreased the dual-phase balance temperature.In addition,the Ni addition can promote the precipitating ofσphase at relatively high temperature while the precipitating of Hcp phase at relatively low temperature.The Hcp phase andχphase can be obviously increased by the N addition.The introduction of Cr and Mo notably enhances the precipitation ofσphase.However,the promotion ofχphase precipitation is facilitated by the presence of Mo,while the Cr element acts as an inhibitor forχphase precipitation.Furthermore,the ferrite/austenite ratio tested by experiment was higher than that calculated by thermochemical methods,thus pre-designed solution temperature should be lower about 30-100℃than that calculated by thermochemical methods.展开更多
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funding from the National Natural Science Foundation of China (22178301,21938011,51876186and 52150410417)the funding from the Natural Science Foundation of Zhejiang Province (LR21B060003 and LZ19E060002)+1 种基金grant from Science Technology Department of Zhejiang Province (2023C01182)supported by Shanxi Institute of Zhejiang University for New Materials and Chemical Industry(2022SZ-TD005)。
文摘Polymer-derived ceramic(PDC) thin films are promising wear-resistant coatings for protecting metals and carbon-carbon composites from corrosion and oxidation.However,the high pyrolysis temperature hinders the applications on substrate materials with low melting points.We report a new synthesis route for PDC coatings using initiated chemical vapor deposited poly(1,3,5-trivinyl-1,3,5-trimethylcyclotrisiloxane)(pV_3D_3) as the precurs or.We investigated the changes in siloxane moieties and the network topology,and proposed a three-stage mechanism for the thermal annealing process.The rise of the connectivity number for the structures obtained at increased annealing temperatures was found with strong correlation to the enhanced mechanical properties and thermal conductivity.Our PDC films obtained via annealing at 850℃ exhibit at least 14.6% higher hardness than prior reports for PDCs synthesized below 1100℃.Furthermore,thermal conductivity up to 1.02 W(mK)^(-1) was achieved at the annealing temperature as low as 700℃,which is on the same order of magnitude as PDCs obtained above 1100℃.Using minimum thermal conductivity models,we found that the thermal transport is dominated by diffusons in the films below the percolation of rigidity,while ultra-short mean-free path phonons contribute to the thermal conductivity of the films above the percolation threshold.The findings of this work provide new insights for the development of wear-resistant and thermally conductive PDC thin films for durable protection coatings.
基金Project supported partly by the Foundation for Innovative Research Groups of the National Natural Science Foundation of China(Grant No. 60721001)
文摘By modifying the interchange interactions and the transverse fields on the epitaxy surface layer,this paper studies the phase transition properties of an n-layer ferroelectric thin film by the Fermi-type Green's function technique based on the transverse Ising model with a four-spin interaction.The special attention is given to the effect of the epitaxy surface layer on the first-order phase transition properties in the parameter space constructed by the ratios of the bulk transverse field and the bulk four-spin interaction to the bulk two-spin interaction with the framework of the higher-order decoupling approximation to the Fermi-type Green's function.The results show that the first-order phase transition properties will be changed significantly due to the modification of interchange interaction and transverse field parameters on the epitaxy surface layer.The dependence of the first-order phase transition properties on the thickness of ferroelectric thin films is also discussed.
基金supported by the National Key Research and Development Program of China(Grant Nos.2020YFA0711502 and 2019YFA0704900)the National Natural Sciences Foundation of China(Grant Nos.52088101,51971240,and 11921004)the Key Program of the Chinese Academy of Sciences and the Strategic Priority Research Program(B)of the Chinese Academy of Sciences(Grant No.XDB33030200)。
文摘The origin of ferromagnetism in epitaxial strained LaCoO_(3-x)films has long been controversial.Here,we investigated the magnetic behavior of a series of oxygen vacancy-ordered LaCoO_(3-x)films on different substrates.Obvious ferromagnetism was observed in perovskite LaCoO_(3)/LSAT(LSAT=(LaAlO_(3))0.3(SrAlTaO_(6))_(0.7))and LaCoO_(3)/SrTiO_(3) films,while LaCoO_(3)/LaAlO_(3)films showed weak ferromagnetic behavior.Meanwhile,LaCoO_(2.67) films exhibited antiferromagnetic behavior.An unexpected low-temperature ferromagnetic phenomenon with a Curie temperature of~83 K and a saturation magnetization of~1.2μB/Co was discovered in 15 nm thick LaCoO_(2.5)/LSAT thin films,which is probably related to the change in the interface CoO_(6) octahedron rotation pattern.Meanwhile,the observed ferromagnetism gradually disappeared as the thickness of the film increased,indicating a relaxation of tensile strain.Analysis suggests that the rotation and rhombohedral distortion of the CoO_(6) octahedron weakened the crystal field splitting and promoted the generation of the ordered high-spin state of Co^(2+).Thus the super-exchange effect between Co^(2+)(high spin state),Co^(2+)(low spin state)and Co^(2+)(high spin state)produced a low-temperature ferromagnetic behavior.However,compressive-strained LaCoO_(2.5)film on a LaAlO_(3)substrate showed normal anti-ferromagnetic behavior.These results demonstrate that both oxygen vacancies and tensile strain are correlated with the emergent magnetic properties in epitaxial LaCoO_(3-x)films and provide a new perspective to regulate the magnetic properties of transition oxide thin films.
基金Project supported by the National Natural Science Foundation of China(No.11072240)
文摘The incremental constitutive relation and governing equations with combined stresses for phase transition wave propagation in a thin-walled tube are established based on the phase transition criterion considering both the hydrostatic pressure and the deviatoric stress. It is found that the centers of the initial and subsequent phase transition ellipses are shifted along the σ-axis in the στ-plane due to the tension-compression asymmetry induced by the hydrostatic pressure. The wave solution offers the "fast" and "slow" phase transition waves under combined longitudinal and torsional stresses in the phase transition region. The results show some new stress paths and wave structures in a thin-walled tube with phase transition, differing from those of conventional elastic-plastic materials.
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 China Scholarship Council(Grant No.202107000030)RIE2020 Advanced Manufacturing and Engineering(AME)Programmatic(Grant No.A1898b0043)A*STAR Aerospace Programme(Grant No.M2115a0092)。
文摘The two-dimensional(2D)material-based thermal switch is attracting attention due to its novel applications,such as energy conversion and thermal management,in nanoscale devices.In this paper,we observed that the reversible 2H–1T′phase transition in MoTe_(2)is associated with about a fourfold/tenfold change in thermal conductivity along the X/Y direction by using first-principles calculations.This phenomenon can be profoundly understood by comparing the Mo–Te bonding strength between the two phases.The 2H-MoTe_(2)has one stronger bonding type,while 1T′-MoTe_(2)has three weaker types of bonds,suggesting bonding inhomogeneity in 1T′-MoTe_(2).Meanwhile,the bonding inhomogeneity can induce more scattering of vibration modes.The weaker bonding indicates a softer structure,resulting in lower phonon group velocity,a shorter phonon relaxation lifetime and larger Gr¨uneisen constants.The impact caused by the 2H to 1T′phase transition in MoTe_(2)hinders the propagation of phonons,thereby reducing thermal conductivity.Our study describes the possibility for the provision of the MoTe_(2)-based controllable and reversible thermal switch device.
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.
基金the support provided by A*STAR and the Industry Alignment Fund through the Pharos “Hybrid thermoelectric materials for ambient applications” Program (No.1527200021)。
文摘Liquid metal gallium has been widely used in numerous fields, from nuclear engineering, catalysts, and energy storage to electronics owing to its remarkable thermal and electrical properties along with low viscosity and nontoxicity. Compared with high-temperature liquid metals, room-temperature liquid metals, such as gallium(Ga), are emerging as promising alternatives for fabricating advanced energy storage devices, such as phase change materials, by harvesting the advantageous properties of their liquid state maintained without external energy input. However, the thermal and electrical properties of liquid metals at the phase transition are rather poorly studied, limiting their practical applications. In this study, we reported on the physical properties of the solid–liquid phase transition of Ga using a custom-designed, solid–liquid electrical and thermal measurement system. We observed that the electrical conductivity of Ga progressively decreases with an increase in temperature. However, the Seebeck coefficient of Ga increases from 0.2 to 2.1 μV/K, and thermal conductivity from 7.6 to 33 W/(K·m). These electrical and thermal properties of Ga at solid–liquid phase transition would be useful for practical applications.
基金Project supported by the Key Scientific and Technological Research Projects of Henan Province,China(Grant Nos.222102220021 and 222102220056)。
文摘ZrW_(2)O_(8)is a typical isotropic negative thermal expansion material with cubic structure.However,quenching preparation,pressure phase transition and metastable structure influence its practical applications.Adopting P to part-substitute W for ZrW_(2-x)P_(x)O_(8-0.5x)has decreased the sintering temperature and avoided the quenching process.When x=0.1,ZrW_(1.9)P_(0.1)O_(7.95)with a stable cubic structure can be obtained at 1150℃.The thermal expansion coefficient is tailored with the P content,and phase transition temperature is lowered.When x=0.5,thermal expansion coefficient attains-13.6×10^(-6)℃^(-1),ZrW_(1.5)P_(0.5)O_(7.75)exhibits enhance negative thermal expansion property.The difference of electronegativity leads to the decrease of phase transition temperature with the increase of P content.The different radii of ions lead to new structure of materials when P substitutes more.The results suggest that the P atom plays the stabilization role in the crystal structure of ZrW_(2-x)P_(x)O_(8-0.5x).
基金supported by the National Research Foundation of Korea grant funded by the Korea government (NRF2021R1A2C1014280)the Fundamental Research Program of the Korea Institute of Material Science (PNK9370)。
文摘Oxygen redox is considered a new paradigm for increasing the practical capacity and energy density of the layered oxide cathodes for Na-ion batteries. However, severe local structural changes and phase transitions during anionic redox reactions lead to poor electrochemical performance with sluggish kinetics.Here, we propose a synergy of Li-Cu cations in harnessing the full potential of oxygen redox, through Li displacement and suppressed phase transition in P3-type layered oxide cathode. P3-type Na_(0.7)[Li_(0.1)Cu_(0.2)Mn_(0.7)]O_(2) cathode delivers a large specific capacity of ~212 mA h g^(-1)at 15 mA g^(-1). The discharge capacity is maintained up to ~90% of the initial capacity after 100 cycles, with stable occurrence of the oxygen redox in the high-voltage region. Through advanced experimental analyses and first-principles calculations, it is confirmed that a stepwise redox reaction based on Cu and O ions occurs for the charge-compensation mechanism upon charging. Based on a concrete understanding of the reaction mechanism, the Li displacement by the synergy of Li-Cu cations plays a crucial role in suppressing the structural change of the P3-type layered material under the oxygen redox reaction, and it is expected to be an effective strategy for stabilizing the oxygen redox in the layered oxides of Na-ion batteries.
基金supported by the National Natural Science Foundation of China(Grant No.11475037)the Fundamental Research Funds for the Central Universities(Grant No.DUT19LK38)。
文摘Floquet dynamical quantum phase transitions(DQPTs),which are nonanalytic phenomena recuring periodically in time-periodic driven quantum many-body systems,have been widely studied in recent years.In this article,the Floquet DQPTs in transverse XY spin chains under the modulation ofδ-function periodic kickings are investigated.We analytically solve the system,and by considering the eigenstate as well as the ground state as the initial state of the Floquet dynamics,we study the corresponding multiple Floquet DQPTs emerged in the micromotion with different kicking moments.The rate function of return amplitude,the Pancharatnam geometric phase and the dynamical topological order parameter are calculated,which consistently verify the emergence of Floquet DQPTs in the system.
文摘We construct a mapped bilayer quantum Hall system to realize the proposal that two nearly flatbands have opposite Chern numbers.For the C=±1 case,the two Landau levels of the bilayer experience opposite magnetic fields.We consider a mapped bilayer quantum Hall system at total fillingν_(t)=1/2+1/2where the intralayer interaction is repulsive and the interlayer interaction is attractive.We take exact diagonalization(ED)calculations on a torus to study the phase transition when the separation distance d/l_(B)is driven.The critical point at d_(c)/l_(B)=0.68 is characterized by a collapse of degeneracy and a crossing of energy levels.In the region d/l_(B)<d_(c)/l_(B),the states of each level are highly degenerate.The pair-correlation function indicates electrons with opposite pseudo-spins are strong correlated at r=0.We find an exciton stripe phase composed of bound pairs.The ferromagnetic ground state is destroyed by the strong effective attractive potential.An electron composite-Fermion(eCF)and a hole composite Fermion(hCF)are tightly bound.In the region d/lB>d_(c)/l_(B),a crossover from the d→d_(c)limit to the large d limit is observed.The electron and hole composite Fermion liquids(CFL)are realized by composite Fermions(CF)which attach opposite fluxes,respectively.
基金National Natural Science Foundation of China(51905536)Natural Science Foundation of Tianjin(22JCYBJC01280)Key Project of Natural Science of Fundamental Research Funds for the Central Universities of China(3122023039).
文摘This paper investigated on influence of different alloying elements added into duplex stainless steel (DSS) on phase transitions using thermochemical methods in comparison with experiment.The results showed that the most possible species in the ferrite phase,austenite phase,σphase,Hcp phase,χphase,and carbide were Cr:Va-type,Fe:Va-type,Ni:Cr:Mo-type,Cr_(2)N-type,Fe_(24)Mo_(10)Cr_(24)-type,and Cr:Mo:C-type,respectively.Furthermore,the Ni,N,Cr,and Mo alloying had significant influences on the transition of each DSS phase.The Ni and N additions obviously raised the temperature at ferrite-1/austenite-1 balance while the Cr and Mo decreased the dual-phase balance temperature.In addition,the Ni addition can promote the precipitating ofσphase at relatively high temperature while the precipitating of Hcp phase at relatively low temperature.The Hcp phase andχphase can be obviously increased by the N addition.The introduction of Cr and Mo notably enhances the precipitation ofσphase.However,the promotion ofχphase precipitation is facilitated by the presence of Mo,while the Cr element acts as an inhibitor forχphase precipitation.Furthermore,the ferrite/austenite ratio tested by experiment was higher than that calculated by thermochemical methods,thus pre-designed solution temperature should be lower about 30-100℃than that calculated by thermochemical methods.
