Relaxation theory of spin-3/2 Ising system near phase transition temperatures

<正>Dynamics of a spin-3/2 Ising system Hamiltonian with bilinear and biquadratic nearest-neighbour exchange interactions is studied by a simple method in which the statistical equilibrium theory is combined with the Onsager's theory of irreversible thermodynamics.First,the equilibrium behaviour of the model in the molecular-field approximation is given briefly in order to obtain the phase transition temperatures,i.e.the first- and second-order and the tricritical points.Then,the Onsager theory is applied to the model and the kinetic or rate equations are obtained.By solving these equations three relaxation times are calculated and their behaviours are examined for temperatures near the phase transition points.Moreover,the z dynamic critical exponent is calculated and compared with the z values obtained for different systems experimentally and theoretically,and they are found to be in good agrement.     

Critical properties of XY model on two-layer Villain－ferromagnetic lattice

We investigate phase transitions of the XY model on a two-layer square lattice which consists of a Villain plane (J) and a ferromagnetic plane (I), using Monte Carlo simulations and a histogram method. Depending on the values of interaction parameters (I,J), the system presents three phases: namely, a Kosterlitz－Thouless (KT) phase in which the two planes are critical for I predominant over J, a chiral phase in which the two planes have a chiral order for J predominant over I and a new phase in which only the Villain plane has a chiral order and the ferromagnetic plane is paramagnetic with a small value of chirality. We clarify the nature of phase transitions by using a finite size scaling method. We find three different kinds of transitions according to the values of (I,J): the KT transition, the Ising transition and an XY-Ising transition with ν=0.849(3). It turns out that the Ising or XY-Ising transition is associated with the disappearance of the chiral order in the Villain plane.     

Investigations of high-pressure and high-temperature behaviors of the newly-discovered willemite-Ⅱ and post-phenacite silicon nitrides

Using the first-principles method of the plane-wave pseudo-potential, the structural properties of the newly-discovered willemite-Ⅱ Si3N4 （wⅡ phase） and post-phenacite Si3N4 （δ phase） are investigated. The α phase is predicted to undergo a first-order α→wⅡ phase transition at 18.6 GPa and 300 K. Within the quasi-harmonic approximation （QHA）, the α→wⅡ phase boundary is also obtained. When the well-known β→γ transition is suppressed by some kinetic reasons, the β→δ phase transformation could be observed in the phase diagram. Besides, the temperature dependences of the cell volume,thermal expansion coefficient, bulk modulus, specific heat, entropy and Debye temperature of the involved phases are determined from the non-equilibrium free energies. The thermal expansion coefficients of wⅡ-Si3N4 show no negative values in a pressure range of 0-30 GPa, which implies that the wⅡ-Si3N4 is mechanically stable. More importantly, the δ-Si3N4 is found to be a negative thermal expansion material. Further experimental investigations may be required to determine the physical properties of wⅡ- and δ-Si3N4 with higher reliability.     

Phase transition in a two-dimensional Ising ferromagnet based on the generalized zero-temperature Glauber dynamics

At zero temperature, based on the Ising model, the phase transition in a two-dimensional square lattice is studied using the generalized zero-temperature Glauber dynamics. Using Monte Carlo （MC） renormalization group methods, the static critical exponents and the dynamic exponent are studied; the type of phase transition is found to be of the first order.     

Multiscalar B-L extension based on S4flavor symmetry for neutrino masses and mixing

A multiscalar and nonrenormalizable B-L extension of the standard model(SM)with S₄symmetry which successfully explains the recently observed neutrino oscillation data is proposed.The tiny neutrino masses and their hierarchies are generated via the type-I seesaw mechanism.The model reproduces the recent experiments of neutrino mixing angles and Dirac CP violating phase in which the atmospheric angle(θ₂₃)and the reactor angle(θ₁₃)get the best-fit values while the solar angle(θ₁₂)and Dirac CP violating phase(δ)are in 3σrange of the best-fit value for the normal hierarchy(NH).For the inverted hierarchy(IH),θ13 gets the best-ft value andθ₂₃together withδare in the lσrange,whileθ12 is in 3δrange of the best-fit value.The effective neutrino masses are pre-dicted to be(m_ee)=6.81 meV for the NH and(m_ee)=48.48 meV for the IH,in good agreement with the most re-cent experimental data.     

Study of Phase Transition Properties in Epitaxial Ferroelectric Film

Based on the transverse Ising model and using decoupling approximation to the Fermi-type Green＇s function, we study the phase transition properties of the epitaxial ferroeleetric film with one substrate. A general recursive equation of the ferroelectric thin film with two n-layer materials is obtained, which enables us to study the phase transition properties for any number layers for epitaxial ferroelectric thin film. With the help of this equation, we analyze the effect of the exchange interaction and the transverse field in the phase diagram, the influence to the polarizations and Curie temperature numerically. The results show that epitaxial ferroelectric film are able to induce a strong increase or decrease of Curie temperature to different exchange interactions and transverse fields within the epitaxial film layers. The theoretical results are in reasonable accordance with experimental data of different ferroelectric thin film.     

Equation of State of Dense Liquid Nitrogen in the Region of the Dissociative Phase Transition

We have measured the equation of state for liquid nitrogen compressed dynamically to a pressure of 10-60 GPa by employing a two-stage light-gas gun.The data show a continuous phase transition above the shock pressure of 33GPa,as indicated previously by shock wave experiments.A theoretical model has been derived to examine the experimental data by inducing a molecular dissociative fraction.According to theoretical and experimental date the phase transition was thought to be a molecular dissociative phase transition.     

Raman Spectroscopic Studies of Pressure-Induced Phase Transitions on 1-Dodecene

Raman spectroscopic features of 1-dodecene are studied in a moissanite anvil cell up to 3.0 GPa at 21℃. Our data indicate that 1-dodecene is chemically stable under the experimental condition because no new Raman peaks can be observed. However, two significant discontinuities in the plots of Raman shift versus pressure indicate two phase transitions of 1-dodecene. One is liquid~olid transition at pressure of about 500 MPa, the other is solid-solid phase transition at pressure from 1300 to 1550 MPa. The latter is considered to be related to the orientational change of the plane structure of ethylene. A rudimentary phase diagrams for 1-dodecene, n-pentane, n-hexane are proposed based on the results and previous data.     

Structural Stability and Elastic Properties of Wurtzite TIN under Hydrostatic Pressure

The structural stability and elastic properties of wurtzite thallium nitride （TIN） under hydrostatic pressure are studied for the first time by first-principles calculations. The enthalpy calculations predict that TIN undergoes a phase transition from the wurtzite structure to the rocksalt structure at 19.2 GPa with a volume collapse of 13.0%. Our calculated results also show that this nitride is ductile in nature and exhibits high elastic anisotropy. Our ground-state results are in good agreement with the data of other theoretical calculations.     

Phase transition and thermodynamic properties of TiO2 from first-principles calculations

The pressure induced phase transitions of TiO2 from anatase to columbite structure and from rutile to columbite structure and the temperature induced phase transition from anatase to rutile structure and from columbite to rutile structure are investigated by ab initio plane-wave pseudopotential density functional theory method(DFT),together with quasi-harmonic Debye model.It is found that the zero-temperature transition pressures from anatase to columbite and from rutile to columbite are 4.55 GPa and 19.92 GPa,respectively.The zero-pressure transition temperatures from anatase to rutile and from columbite to rutile are 950 K and 1500 K,respectively.Our results are consistent with the available experimental data and other theoretical results.Moreover,the dependence of the normalized primitive cell volume V/V0 on pressure and the dependences of thermal expansion coefficient α on temperature and pressure are also obtained successfully.     

Phase transition,elastic and electronic properties of topological insulator Sb_2Te_3 under pressure: First principle study

The phase transition, elastic and electronic properties of three phases(phase Ⅰ,Ⅱ, and Ⅲ) of Sb_2Te_3 are investigated by using the generalized gradient approximation(GGA) with the PBESOL exchange–correlation functional in the framework of density-functional theory. Some basic physical parameters, such as lattice constants, bulk modulus, shear modulus,Young's modulus, Poisson's ratio, acoustic velocity, and Debye temperature Θ are calculated. The obtained lattice parameters under various pressures are consistent with experimental data. Phase transition pressures are 9.4 GPa(Ⅰ→Ⅱ) and 14.1 GPa(Ⅱ→Ⅲ), which are in agreement with the experimental results. According to calculated elastic constants, we also discuss the ductile or brittle characters and elastic anisotropies of three phases. Phases Ⅰ and Ⅲ are brittle, while phaseⅡ is ductile. Of the three phases, phaseⅡ has the most serious degree of elastic anisotropy and phase Ⅲ has the slightest one.Finally, we investigate the partial densities of states(PDOSs) of three phases and find that the three phases possess some covalent features.     

Shock Compression and Phase Transitions of Magnesiowiistite （Mg,Fe）O up to Earth＇s Lowermost Mantle Conditions

We report new shock-compression data for polycrystalline （Mg,Fe）O up to 130 GPa shock pressures corresponding to Earth＇s lowermost mantle conditions. Our data together with the existing shock-wave data of （Mg, Fe）O and its end-members MgO and FeO reveal that the Hugoniot curves of （Mg,Fe）O does not change with varying FeO content for their B1 phase （NaCl-structure） in the pressure-relative-volume plane. The evidence of the volume change within 3% at around 120GPa along the Hugoniot of （Mgo.6, Feo.4）O is consistent with a structural transition from B1 phase （NaC1 cubic） to B8 phase （NiAs-type hexagonal）. Such a structural transition of （Mg, Fe）O, if indeed occurs, may in part contribute to the scattering of seismic waves and change in velocity gradient found in the lowermost mantle.     

Efficiency of collective myosin Ⅱ motors studied with an elastic coupling power-stroke ratchet model

We proposed a modified ratchet model including power-stroke and elastic coupling to study the efficiency of collective non-processive motors such as myosin Ⅱ in muscle. Our theoretical results are in good agreement with the experimental data. Our study not only reveals that the maximum efficiency depends on elasticity and is independent of transition rates but also indicates that the parameters fitted to fast muscle are different from those fitted to a slow one. The latter may imply that the structure of the fast muscle is different from that of the slow one. The main reason that our model succeeds is that velocity in this model is an independent variable.     

Predictions of pressure-induced structural transition,mechanical and thermodynamic properties of α-and β-Si₃N₄ ceramics:ab initio and quasi-harmonic Debye modeling

The plane-wave pseudo-potential method within the framework of ab initio technique is used to investigate the structural and elastic properties of α-and β-Si3N4.The ground-state parameters accord quite well with the experimental data.Our calculation reveals that α-Si3N4 can retain its stability to at least 40 GPa when compressed at 300 K.The α→β phase transformation would not occur in a pressure range of 0-40 GPa and a temperature range of 0-300 K.Actually,the α→β transition occurs at 1600 K and 7.98 GPa.For α-and β-Si3N4,the c axes are slightly more incompressible than the a axes.We conclude that β-Si3N4 is a hard material and ductile in nature.On the other hand,β-Si3N4 is also found to be an ionic material and can retain its mechanical stability in a pressure range of 0-10 GPa.Besides,the thermodynamic properties such as entropy,heat capacity,and Debye temperature of α-and β-Si3N4 are determined at various temperatures and pressures.Significant features in these properties are observed at high temperature.The calculated results are in good agreement with available experimental data and previous theoretical values.Many fundamental solid-state properties are reported at high pressure and high temperature.Therefore,our results may provide useful information for theoretical and experimental investigations of the Si3N4 polymorphs.     

Predictions of pressure-induced structural transition, mechanical and thermodynamic properties of α-and β-Si3N4 ceramics: ab initio and quasi-harmonic Debye modeling

The plane-wave pseudo-potential method within the framework of ab initio technique is used to investigate the structural and elastic properties of α-and β-Si3N4.The ground-state parameters accord quite well with the experimental data.Our calculation reveals that α-Si3N4 can retain its stability to at least 40 GPa when compressed at 300 K.The α→β phase transformation would not occur in a pressure range of 0-40 GPa and a temperature range of 0-300 K.Actually,the α→β transition occurs at 1600 K and 7.98 GPa.For α-and β-Si3N4,the c axes are slightly more incompressible than the a axes.We conclude that β-Si3N4 is a hard material and ductile in nature.On the other hand,β-Si3N4 is also found to be an ionic material and can retain its mechanical stability in a pressure range of 0-10 GPa.Besides,the thermodynamic properties such as entropy,heat capacity,and Debye temperature of α-and β-Si3N4 are determined at various temperatures and pressures.Significant features in these properties are observed at high temperature.The calculated results are in good agreement with available experimental data and previous theoretical values.Many fundamental solid-state properties are reported at high pressure and high temperature.Therefore,our results may provide useful information for theoretical and experimental investigations of the Si3N4 polymorphs.     

Pressure-induced isostructural phase transition in α-Ni(OH)_2 nanowires

High pressure structural phase transition of monoclinic paraotwayite type α-Ni(OH)_2 nanowires with a diameter of15 nm–20 nm and a length of several micrometers were studied by synchrotron x-ray diffraction(XRD) and Raman spectra.It is found that the α-Ni(OH)_2 nanowires experience an isostructural phase transition associated with the amorphization of the H-sublattice of hydroxide in the interlayer spaces of the two-dimensional crystal structure at 6.3 GPa–9.3 GPa. We suggest that the isostructural phase transition can be attributed to the amorphization of the H-sublattice. The bulk moduli for the low pressure phase and the high pressure phase are 41.2(4.2) GPa and 94.4(5.6) GPa, respectively. Both the pressure-induced isostructural phase transition and the amorphization of the H-sublattice in the α-Ni(OH)_2 nanowires are reversible upon decompression. Our results show that the foreign anions intercalated between the α-Ni(OH)_2 layers play important roles in their structural phase transition.     

Effective-Field Theory for Kinetic Ising Model on Honeycomb Lattice

As an analytical method, the effective-field theory （EFT） is used to study the dynamical response of the kinetic Ising model in the presence of a sinusoidal oscillating field. The effective-field equations of motion of the average magnetization are given for the honeycomb lattice （Z = 3）. The Liapunov exponent A is calculated for discussing the stability of the magnetization and it is used to determine the phase boundary. In the field amplitude ho / ZJ-temperature T/ZJ plane, the phase boundary separating the dynamic ordered and the disordered phase has been drawn. In contrast to previous analytical results that predicted a tricritical point separating a dynamic phase boundary line of continuous and discontinuous transitions, we find that the transition is always continuous. There is inconsistency between our results and previous analytical results, because they do not introduce sufficiently strong fluctuations.     

The Phase Transition of Eu2O3 under High Pressures

Pressure-induced phase transition of cubic Eu2 03 is studied by angle-dispersive x-ray diffraction （ADXD） up to 42.3 GPa at room temperature. A structural transformation from a cubic phase to a hexagonal phase is observed, which starts at 5.0 GPa and finishes at about 13.1 GPa. The phase transition leads to a volume collapse of 9.0% at 8.6 GPa. The hexagonal phase of Eu2 03 maintains stable up to the highest experiment pressure. After re/ease of pressure, the high-pressure phase transforms to a monoclinic phase. The pressure-volume data are fitted with the Birch-Murnaghan equation of state. The bulk moduli obtained upon compression from the fitting are 145（2） GPa and 151（6） OPa for the cubic and hexagonal phases, respectively, when their first pressure derivatives are fixed at 4.