Monte Carlo investigation of the phase transition in the 2D Potts model with open boundary conditions

Finite size effects on the phase transition in the 2D Potts model with open boundary conditions are studied with Wang-Landau Monte Carlo simulations. We show the lattice size dependent cross-over from first order to continuous phase transition and discuss it in terms of surface induced disorder and size dependence of the latent heat.     

Freezing transition in the mean-field approximation model of pedestrian counter flow

We study the freezing transition in the counter flow of pedestrians within the channel numerically and analytically. We present the mean-field approximation (MFA) model for the pedestrian counter flow. The model is described in terms of a couple of nonlinear difference equations. The excluded-volume effect and bi-directionality are taken into account. The fundamental diagrams (current-density diagrams) are derived. When pedestrian density is higher than a critical value, the dynamical phase transition occurs from the free flow to the freezing (stopping) state. The critical density is derived by using the linear stability analysis. Also, the velocity and current (flow) at the steady state are derived analytically. The analytical result is consistent with that obtained by the numerical simulation.     

Freezing transition in bi-directional CA model for facing pedestrian traffic

We present a bi-directional cellular automaton (CA) model for facing traffic of pedestrians on a wide passage. The excluded-volume effect and bi-directionality of facing traffic are taken into account. The CA model is not stochastic but deterministic. We study the jamming and freezing transitions when pedestrian density increases. We show that the dynamical phase transitions occur at three stages with increasing density. There exist four traffic states: the free traffic, jammed traffic 1, jammed traffic 2, and frozen state. At the frozen state, all pedestrians stop by preventing from going ahead each other. At three transitions, the pedestrian flow changes from the free traffic through the jammed traffic 1 and jammed traffic 2, to the frozen state.     

A new method to study phase transition in 3D Heisenberg model

It is shown that partial entropy, which is the classical analog of von Neumann entropy in quantum theory, is an effective tool to study the thermodynamic phase transitions in the physical systems. This method captures the intrinsic characters of critical fluctuations and does not need the pre-assumed order parameter. As an example, the finite temperature phase transition in the quantum three-dimensional spin-1/2 Heisenberg model is studied, where the stochastic series expansion quantum Monte Carlo method with operator-loop update is used. It is found that close to the critical temperature, the derivative of partial entropy displays a maximum value and shows finite size scaling behaviors, from which the critical temperature and critical exponents are determined.     

Finite-size-induced transition in ensemble of globally coupled oscillators

The collective behavior of overdamped nonlinear noise-driven oscillators coupled via mean field is investigated numerically. When a coupling constant is increased, a transition in the dynamics of the mean field is observed. This transition scales with the number of oscillators and disappears when this number tends to infinity. Analytical arguments explaining the observed scaling are presented.     

Nonequilibrium phase transition in the kinetic Ising model on a two-layer square lattice under the presence of an oscillating field

The nonequilibrium or dynamic phase transitions are studied, within a mean-field approach, in the kinetic Ising model on a two-layer square lattice consisting of spin- 1/2 ions in the presence of a time varying (sinusoidal) magnetic field has been studied by using Glauber-type stochastic dynamics. The dynamic equations of motion are obtained in terms of the intralayer coupling constants J₁ and J₂ for the first and second layer, respectively, and interlayer coupling constant J₃ between these two layers. The nature (first- or second-order) of the transitions is characterized by investigating the behavior of the thermal variations of the dynamic order parameters. The dynamic phase transitions are obtained and the dynamic phase diagrams are constructed in the plane of the reduced temperature versus the amplitude of the magnetic field and found fourteen fundamental types of phase diagrams. Phase diagrams exhibit one, two or three dynamic tricritical points for various values of J₂/|J₁| and J₃/|J₁|. Besides the paramagnetic (p), ferromagnetic (f) and compensated (c) phases, there were the f+c,f+sf,c+sf,af+p,m+p,f+m and c+af, where the af, sf and m are the antiferromagnetic, surface ferromagnetic and mixed phases respectively. Coexistence phase regions also exist in the system.     

Magnetic properties of an anti-ferromagnetic and ferrimagnetic mixed spin-1/2 and spin-5/2 Ising model in the longitudinal magnetic field within the effective-field approximation

The magnetic properties of an anti-ferromagnetic and ferrimagnetic mixed spin-1/2 and spin-5/2 Ising model with a crystal field in a longitudinal magnetic field on the honeycomb (z=3) and square lattice (z=4) are studied by using the effective-field theory with correlations. The ground state phase diagram of the model is obtained in the longitudinal magnetic field (h) and a single-ion potential or crystal-field interaction (Δ) plane. We also investigate the thermal variations of the sublattice and total magnetizations, and present the phase diagrams in the (Δ/|J|, ) plane. The phase diagrams have one, two or even three compensation temperatures depending on the values of the crystal-field interaction. Moreover, the susceptibility, internal energy and specific heat of the system are numerically examined, and some interesting phenomena in these quantities are found due to the applied longitudinal magnetic field.     

Axial ratio anomalies and electronic topological transitions in Cd0.80Hg0.20 at high pressures

High-pressure angle-dispersive X-ray diffraction measurements show that Cd_0.80Hg_0.20 alloy remains in the hcp structure up to 50 GPa. We observe subtle anomalies in the pressure variation of the lattice parameters and their ratio, and in normalized stress versus strain. Electronic-structure calculations, as well as experimental and theoretical results for Cd, suggest that these anomalies are related to the occurrence of electronic topological transitions. Our results support Lifshitz's prediction that electronic phase transitions can cause anomalies in structural and elastic properties of materials.     

Crystal structure and structural transition caused by charge-transfer phase transition for iron mixed-valence complex (n-C3H7)4N[FeFe(dto)3] (dto=C2O2S2)

(n-C₃H₇)₄N[Fe^IIFe^III(dto)₃] shows a new type of first order phase transition called charge-transfer phase transition around 120 K, where the charge transfer between Fe^II and Fe^III occurs reversibly. Recently, we have succeeded in obtaining single crystals of the title complex and determined the crystal structure at room temperature. Crystal data: space group P6₃, Z=2. Moreover, we have investigated the structural transition caused by the charge-transfer phase transition by means of powder X-ray diffraction measurement. When the temperature is decreased, the a-axis, which corresponds to the hexagonal ring size in two-dimensional honeycomb network structure of [Fe^IIFe^III(dto)₃]_∞, contracts by 0.1 Å at the charge-transfer transition temperature (T_CT), while the c-axis, perpendicular to the honeycomb network layer, elongates by 0.1 Å at T_CT. Consequently, when the temperature is decreased, the unit cell volume decreases without noticeable anomaly around T_CT, which is responsible for the quite small vibrational contribution to the entropy change, compared with usual spin crossover transition. Thus, the charge-transfer phase transition around 120 K for (n-C₃H₇)₄N[Fe^IIFe^III(dto)₃] is regarded as spin entropy driven phase transition.     

Singularities of magnetic and elastic characteristics of La2/3Ba1/3MnO3: Analysis of martensitic kinetics

A coordinated temperature behavior of magnetic susceptibility and internal friction has been observed in the La_2/3Ba_1/3MnO₃ manganite in the temperature region of the crystal phase separation 5–340 K. Stepwise temperature behavior of the susceptibility of the single crystal sample and corresponding singular behavior of the internal friction in the polycrystalline manganite have been found. These small-scale features of the temperature dependences of the susceptibility and the internal friction are considered to be a reflection of martensitic kinetics of the structural phase transformation R3¯c↔Imma in the 200 K temperature region.     

Pressure-induced transition in a heavy fermion YbPd2Si2

We report the results of a room-temperature investigation of the thermoelectric and the dilatometric properties of a heavy fermion system YbPd₂Si₂ (itterbium-palladium-silicon, 1-2-2) at high pressure P up to 22 GPa; YbPd₂Si₂ is a less-studied representative of the RM₂X₂ family (R=Ce, Yb, U; M=transition metal; X=Si, Ge) with the tetragonal ThCr₂Si₂-type structure of the I4/mmm space group. Around P∼6±0.5 GPa, a phase transition in Yb-Pd-Si was registered by the drastic changes in the pressure dependencies of the electrical resistance R, the thermopower (Seebeck effect) S, a temperature difference along a sample ΔT, and a sample's thickness Δx (related to compressibility). Both a nature of the found phase transition and a presumable P-T phase diagram of YbPd₂Si₂ are discussed.     

Prediction and Refinement of High-Order Virial Coefficients for a Hard-Sphere System

The n^th virialcoefficient for a hard-sphere system is expressed as the sum of n^2 and a remainder. When n ≥ 3, the remainders of the viriaJs can be accurately expressed with Pade-type functions of n. The maximum deviations are only 0.039-0.053%, which are much better than the existing approaches. By using the predicted virials, the compressibility factors of the hard-sphere system can be predicted very accurately in the whole stable fluid region, and those in the metastable fluid region can also be well predicted up to a packing fraction of 0.545. The simulated B7 and Bl0 are found to be inconsistent with the other known virials, and thus they are refined to be 53.2467 and 105.042, respectively.     

Second-order phase transition in two-dimensional cellular automaton model of traffic flow containing road sections

Two-dimensional cellular automaton model has been broadly researched for traffic flow, as it reveals the main characteristics of the traffic networks in cities. Based on the BML models, a first-order phase transition occurs between the low-density moving phase in which all cars move at maximal speed and the high-density jammed phase in which all cars are stopped. However, it is not a physical result of a realistic system. We propose a new traffic rule in a two-dimensional traffic flow model containing road sections, which reflects that a car cannot enter into a road crossing if the road section in front of the crossing is occupied by another car. The simulation results reveal a second-order phase transition that separates the free flow phase from the jammed phase. In this way the system will not be entirely jammed (“don’t block the box” as in New York City).     

Classical two-site fidelity and quantum phase transitions in the Ising model and the extended Hubbard model

In this Letter, the classical two-site-ground-state fidelity (CTGF) is exploited to identify quantum phase transitions (QPTs) for the transverse field Ising model (TFIM) and the one-dimensional extended Hubbard model (EHM). Our results show that the CTGF exhibits an abrupt change around the regions of criticality and can be used to identify QPTs in spin and fermionic systems. The method is especially convenient when it is connected with the density-matrix renormalization group (DMRG) algorithm.     

Nuclear chain reaction in intercalated C60 fullerite

The paper discusses a chain nuclear reaction in a homogeneous mixture of U²³⁵–C₆₀ fullerenes. The critical mass is calculated, and is shown to drop considerably when the fullerite moderator is transformed into a diamond-like form under pressure. A possibility to produce a homogeneous nuclear reactor subcritical when fullerenes are used as the moderator, but becoming supercritical in their transformation into a diamond-like structure has been considered.     

The model of ultrafast light-induced insulator-metal phase transition in VO2

Ultrafast light-induced insulator-metal phase transitions (PT) in VO₂ thin films was studied with use of a pump-probe technique. The theoretical and experimental study of PT kinetics shows that the PT could be realized via an intermediate state. The relaxation processes after optical pumping are dependent on pump energy. The excitonic controlled model for such type of PT is proposed. The main channel for the ultrafast light-induced PT is the resonant transition between excited states of correlated vibronic Wannier-Mott excitons (WME) in insulator phase and the unoccupied excited states in metallic phase. During this process an equilibrium local distortion occurred. According to the proposed model the experimental observation of the drastic temperature- and pump power- dependent relaxation processes could be interpreted.     

Evolution of the d∥ band across the metal-insulator transition in VO2

We studied the evolution of the electronic structure of VO₂ across the metal-insulator transition. The electronic structure was calculated using the standard TB-LMTO-ASA method. The calculated DOS was compared to previous photoemission and X-ray absorption spectra. The electronic structure is discussed in terms of the usual molecular-orbital scheme. In the metallic phase, the d_∥ band appears at the bottom of the V 3d bands and crosses the Fermi level. In the insulating phase, the d_∥ band is split around 2 eV opening a pseudo band gap at the Fermi level. The largest effect of the splitting appears in the unoccupied part of the d_∥ band. The calculated value of the splitting accounts for 77% of the experimental value, 2.6 eV. The results suggest that electron-lattice interaction seems to be the dominant factor in the splitting of the d_∥ band.     

Temperature dependence of infrared and Raman modes in polymeric RbC60

Temperature dependence of the intra-molecular vibrational modes of C₆₀ in the quasi-1D polymeric RbC₆₀, across the low temperature transition at ∼50 K, has been probed through infrared (IR) and Raman spectroscopies. With the lowering of temperature, the split IR modes of RbC₆₀ are seen to harden but below 50 K a small but definitive signature of an anomalous softening is observed. In addition, the background IR transmission shows an increase below 50 K with the opening of a well defined gap in the electronic spectrum. The implications of these results, along with those of Raman measurements, are discussed in terms of the interaction of intra-molecular phonons with electrons and spin excitations in the system.     

A two-phase diffuse-interface model for Hele-Shaw flows with large property contrasts

A novel two-phase diffuse-interface model is used to simulate flows inside a Hele-Shaw cell. The model assumes that the two phases coexist inside the diffuse interface, with different velocities and properties. A separate equation is used to calculate the slip velocity between the two phases inside the diffuse interface. It is shown that for one-dimensional flows parallel to the diffuse interface, the results are independent of the diffuse-interface width, regardless of the magnitude of the density and viscosity contrasts between the phases. This two-phase approach is coupled with a phase-field equation for calculating the interface motion. The model is applied to a buoyancy-driven two-phase flow involving a Rayleigh-Taylor instability and validated through a comparison with available sharp-interface results. The flows and interface topology changes are investigated for large density and viscosity contrasts between the phases. The convergence of the results with respect to the interface width is examined in detail. It is shown that the two-phase model converges better than a standard diffuse-interface model that assumes the presence of a single velocity inside the diffuse interface. Remaining interface width dependencies can be attributed to the capillary stress term in the momentum equation.     

Magnetic properties on shape memory alloys Ni2Mn1+xIn1−x

X-ray powder diffraction and magnetization measurements were done on the magnetic shape memory alloys Ni₂Mn_1+xIn_1−x. On the basis of the results, the magnetic phase diagram was determined for Ni₂Mn_1+xIn_1−x alloys. Magnetization measurements make clear that the excess Mn atoms, which substitute for In sites, are coupled ferromagnetically to the ferromagnetic manganese sublattices. A magnetic phase diagram of Ni₂Mn_1+xIn_1−x alloys is discussed qualitatively on the basis of the interatomic dependence of the exchange interactions.