Finite size effects for the Ising model on random graphs with varying dilution

We investigate the finite size corrections to the equilibrium magnetization of an Ising model on a random graph with N nodes and N^γ edges, with 1<γ≤2. By conveniently rescaling the coupling constant, the free energy is made extensive. As expected, the system displays a phase transition of the mean-field type for all the considered values of γ at the transition temperature of the fully connected Curie-Weiss model. Finite size corrections are investigated for different values of the parameter γ, using two different approaches: a replica based finite N expansion, and a cavity method. Numerical simulations are compared with theoretical predictions. The cavity based analysis is shown to agree better with numerics.     

Percolation of interacting particles on heterogeneous surfaces

The percolation problem of interacting particles on square lattices with two kinds of energetically different sites is studied. Square lattices formed by collections of either randomly or orderly distributed sites are generated. The system is characterized by two parameters, namely, the interaction between adjacent particles, ω, and the energy difference between the two kinds of sites, . Particles are adsorbed at equilibrium on the lattice. By means of Monte Carlo simulations and finite-size scaling analysis the critical coverage is determined. The percolative behavior of the system is presented and discussed in terms of the mentioned parameters, ω and .     

Phase diagrams of a nonequilibrium mixed spin-3/2 and spin-2 Ising system in an oscillating magnetic field

The phase diagrams of the nonequilibrium mixed spin-3/2 and spin-2 Ising ferrimagnetic system on square lattice under a time-dependent external magnetic field are presented by using the Glauber-type stochastic dynamics. The model system consists of two interpenetrating sublattices of spins σ=3/2 and S=2, and we take only nearest-neighbor interactions between pairs of spins. The system is in contact with a heat bath at absolute temperature T_abs and the exchange of energy with the heat bath occurs via one-spin flip of the Glauber dynamics. First, we investigate the time variations of average order parameters to find the phases in the system and then the thermal behavior of the dynamic order parameters to obtain the dynamic phase transition (DPT) points as well as to characterize the nature (first- or second-order) phase transitions. The dynamic phase diagrams are presented in two different planes. Phase diagrams contain paramagnetic (p), ferrimagnetic (i₁, i₂, i₃) phases, and three coexistence or mixed phase regions, namely i₁+p, i₂+p and i₃+p mixed phases that strongly depend on interaction parameters.     

The effect of a strain induced field on the dielectric property of a ferroelectric bilayer system

The Transverse Ising Model (TIM) based on the effective-field theory has been developed to study the physical properties of the ferroelectric bilayer system BaTiO₃/SrTiO₃ (BTO/STO), based on the differential operator technique. The effect of strain on the interfacial layers between two different slabs (A and B) can be described by the effective built-in field E₂. The ferroelectric behavior of a bilayer system is strongly influenced by strain and associated with slab thickness. The phase transition temperature shifts toward a higher value on increasing the slab thickness. The susceptibility strongly depends on both the strength of strain and the slab thickness. The height of the peak from the plot of susceptibility against temperature decreases on increasing the slab thickness. The pyroelectric coefficient changes into a round peak at the transition temperature that is different from the sharp peak in the absence of external and strain-induced fields.     

Site selectivities of alkali ions in CsRb2C60 and Cs2RbC60 superconductors

The temperature-dependent site selectivities of Cs and Rb ions in CsRb₂C₆₀ and Cs₂RbC₆₀ superconductors are computed using the free energy obtained from the configuration entropy and the total energy calculated using the ab initio pseudopotential density-functional theory. It is found that in CsRb₂C₆₀ the smaller Rb ions can occupy a considerable number of large octahedral interstitial sites at high temperatures, however, the transition to random occupation never takes place. For Cs₂RbC₆₀ the Cs occupancy of the large octahedral interstitial sites is almost always 100%, and, interestingly, the two tetrahedral interstitial sites are randomly occupied by Cs and Rb ions even at very low temperatures.     

Absorbing phase transition in contact process on fractal lattices

We investigate the critical behavior of nonequilibrium phase transition from an active phase to an absorbing state on two selected fractal lattices, i.e., on a checkerboard fractal and on a Sierpinski carpet. The checkerboard fractal is finitely ramified with many dead ends, while the Sierpinski carpet is infinitely ramified. We measure various critical exponents of the contact process with a diffusion-reaction scheme A→AA and A→0, characterized by a spreading with a rate λ and an annihilation with a rate μ, and the results are confirmed by a crossover scaling and a finite-size scaling. The exponents, compared with the ?-expansion results assuming , being the fractal dimension of the underlying fractal lattice, exhibit significant deviations from the analytical results for both the checkerboard fractal and the Sierpinski carpet. On the other hand, the exponents on a checkerboard fractal agree well with the interpolated results of the regular lattice for the fractional dimensionality, while those on a Sierpinski carpet show marked deviations.     

New types of short-range orientational ordering in ortho-para hydrogen monolayers

Orientational ordering in monolayers of solid hydrogen is discussed in view of recent experimental findings in NMR studies of (ortho)_c-(para)_1−c-hydrogen mixtures on boron nitride substrate reported for ortho-H₂ concentrations 0.35≤c≤0.92 and temperatures 0.14≤T≤1.80 K. Analysis of the temperature-concentration behavior for the observed NMR frequency splitting is given on the basis of a two-dimension (J=1)_c-(J=0)_1−c-rotor model for which the fundamental parameters, quadrupolar coupling constant Γ₀=0.50±0.03 K and the crystal-field amplitude V₀=0.70±0.10 K, are derived from experiment. The two distinct para-rotational (PR) short-range ordered structures driven by positive and negative crystalline fields are described in terms of the local alignment and orientation of the polar principal axis. It is shown that they are rather different from the ferromagnetic-type ordering suggested earlier by Harris and Berlinsky as a unique PR structure. The common quadrupolar glass and a new hindered rotor phases found below the 2D site percolation threshold c_p=0.72 are also discussed.     

Two-dimensional magnetic cluster growth with a power-law interaction

A two-dimensional cluster model in which the morphology of clusters depends on power-law magnetic interactions that decay with distance r as a r^−α law is introduced. The growth algorithm is a generalization of diffusion-limited aggregation (DLA) model. The particles with spin degree diffuse on a square lattice and each spin is allowed to flip under a Monte Carlo probability. The simulation shows that, for the antiferromagnetic coupling, the spins of the particles in clusters tend to be oriented alternately. For the ferromagnetic coupling, however, the spin distribution depends on the exponent α: for large value of α, domains with different sizes are observed in the clusters; while for small α, during the earlier stage of the growth process, the clusters exhibit approximately antiferromagnetic structure, then, in subsequent growth of the outer part of the clusters, the spin states of all particles are similar. The magnetization and system energy of the clusters as well as their evolutions with the growth parameters are also studied in detail.     

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.     

Critical parameters near the ferromagnetic-paramagnetic phase transition in La0.7A0.3(Mn1−xbx)O3 (A=Sr; B=Ti and Al; x=0.0 and 0.05) compounds

The critical parameters provide important information concerning the interaction mechanisms near the paramagnetic-to-ferromagnetic transition. In this paper, we present a thorough study for the critical behavior of La_0.7A_0.3(Mn_1−xB_x)O₃ (A=Sr; B=Ti and Al; x=0.0 and 0.05) polycrystalline samples near ferromagnetic-paramagnetic phase transition temperature by analyzing isothermal magnetization data. We have analyzed our dc-magnetization data near the transition temperature with the help of the modified Arrot plot, Kouvel-Fisher method. We have determined the critical temperature T_C and the critical parameters β, γ and δ. With the values of T_C, β and γ, we plot M×(1−T/T_C)^−β vs. H×(1−T/T_C)^−γ. All the data collapse on one of the two curves. This suggests that the data below and above T_C obey scaling, following a single equation of state. Critical parameters for x=0 and x_Ti=0.05 samples are between those predicted for a 3D-Heisenberg model and mean-field theory and for x_Al=0.05 samples the values obtained for the critical parameters are close to those predicted by the mean-field theory.     

Kinetics of a mixed spin-1/2 and spin-3/2 Ising ferrimagnetic model

We present a study, within a mean-field approach, of the kinetics of a mixed ferrimagnetic model on a square lattice in which two interpenetrating square sublattices have spins that can take two values, , alternated with spins that can take the four values, . We use the Glauber-type stochastic dynamics to describe the time evolution of the system with a crystal-field interaction in the presence of a time-dependent oscillating external magnetic field. The nature (continuous and discontinuous) of transition is characterized by studying the thermal behaviors of average order parameters in a period. The dynamic phase transition points are obtained and the phase diagrams are presented in the reduced magnetic field amplitude (h) and reduced temperature (T) plane, and in the reduced temperature and interaction parameter planes, namely in the (h, T) and (d, T) planes, d is the reduced crystal-field interaction. The phase diagrams always exhibit a tricritical point in (h, T) plane, but do not exhibit in the (d, T) plane for low values of h. The dynamic multicritical point or dynamic critical end point exist in the (d, T) plane for low values of h. Moreover, phase diagrams contain paramagnetic (p), ferromagnetic (f), ferrimagnetic (i) phases, two coexistence or mixed phase regions, (f+p) and (i+p), that strongly depend on interaction parameters.     

Dynamic compensation temperature in the kinetic spin-1 Ising model in an oscillating external magnetic field on alternate layers of a hexagonal lattice

The dynamic behavior of a two-sublattice spin-1 Ising model with a crystal-field interaction (D) in the presence of a time-varying magnetic field on a hexagonal lattice is studied by using the Glauber-type stochastic dynamics. The lattice is formed by alternate layers of spins σ=1 and S=1. For this spin arrangement, any spin at one lattice site has two nearest-neighbor spins on the same sublattice, and four on the other sublattice. The intersublattice interaction is antiferromagnetic. We employ the Glauber transition rates to construct the mean-field dynamical equations. Firstly, we study time variations of the average magnetizations in order to find the phases in the system, and the temperature dependence of the average magnetizations in a period, which is also called the dynamic magnetizations, to obtain the dynamic phase transition (DPT) points as well as to characterize the nature (continuous and discontinuous) of transitions. Then, the behavior of the total dynamic magnetization as a function of the temperature is investigated to find the types of the compensation behavior. Dynamic phase diagrams are calculated for both DPT points and dynamic compensation effect. Phase diagrams contain the paramagnetic (p) and antiferromagnetic (af) phases, the p+af and nm+p mixed phases, nm is the non-magnetic phase, and the compensation temperature or the L-type behavior that strongly depend on the interaction parameters. For D<2.835 and H₀>3.8275, H₀ is the magnetic field amplitude, the compensation effect does not appear in the system.     

Co-Adsorption of CO in NO-CO Reaction on a Metal Catalytic Surface Studied by Computer Simulation

The effect of co-adsorption of CO molecules in the NO-CO reaction on a metal catalytic surface like Pt（001） is studied by applying the Langmuir-Hinshelwood mechanism using the Monte Carlo simulations. The system is investigated by two approaches of NO adsorption; dissociatively at two empty surface sites and molecularly at a single vacant site. The elementary steps are the same as those in the conventional Ziff-Gulari-Barshad model. With the additional reaction step of co-adsorption, the sustained production of CO2 is obtained, which has never been seen on a square lattice without introducing additional parameters. The most interesting result is the elimination of continuous second order phase transition, i.e. the production of CO2 starts as soon as the partial pressure of CO departs from zero, which is in accordance with the experimental observations. The effect of co-adsorption probability on the phase diagrams has also been studied.     

Topology invariance in percolation thresholds

An universal invariant for site and bond percolation thresholds ( and respectively) is proposed. The invariant writes where and are positive constants, and d the space dimension. It is independent of the coordination number, thus exhibiting a topology invariance at any d. The formula is checked against a large class of percolation problems, including percolation in non-Bravais lattices and in aperiodic lattices as well as rigid percolation. The invariant is satisfied within a relative error of for all the twenty lattices of our sample at d=2, d=3, plus all hypercubes up to d=6. Received: 7 July 1997 / Accepted: 5 November 1997     

Percolation properties of the antiferromagnetic Blume-Capel model in the presence of a magnetic field

The problem of order-order and order-disorder transitions in the system described by the 2D antiferromagnetic Blume-Capel model in the presence of a magnetic field is studied by the Wang and Landau flat-histogram simulation method and by the classical Monte Carlo. Anomalous thermodynamic characteristics in low temperatures indicate different type orderings in finite temperatures. The existence of pure antiferromagnetic phases as well as mixed state is shown by detailed phenomenological analysis of the system. The border lines on the phase diagram between various orderings are determined by the complementary microscopic study of the percolation problem for c(2×2) elementary structures of antiferromagnetic ordered phases. This new approach has also shown a full agreement between the percolation threshold for the cluster of mixed phase and the critical temperature of the ordered system.     

Synthesis and physical properties of negative thermal expansion materials Zr1−xMxW2O8−y (M=Sc, In, Y) substituted for Zr(IV) sites by M(III) ions

Zr_1−xM_xW₂O_8−y (M=Sc, In and Y) solid solutions substituted up to x=0.04 for Zr(IV) sites by M(III) ions were synthesized by a solid-state reaction. X-ray diffraction experiments from 90 to 560 K revealed that all solid solutions had a cubic crystal structure and showed negative thermal expansion coefficients. The lattice parameters of Zr_1−xM_xW₂O_8−y were smaller than that of ZrW₂O₈ probably due to oxygen defects, though the ionic radii of substituted M³⁺ ions were larger than that of Zr⁴⁺. Order-disorder phase transition temperatures of the substituted samples drastically decreased in the order of Y, In and Sc compared to the percolation theory, and decreased with increasing M content.     

Majority-vote model with different agents

We consider the majority-vote model with noise in a network of social interactions for a system with two classes of individuals, class σ and class τ. For the two-agent model each class has its own dynamics, with individuals of σ class being influenced by neighbors of both classes, while the individuals of type τ are influenced only by neighbors of that class. We use Monte Carlo simulations and finite-size scaling techniques to estimate the critical properties of the system in the stationary state. The calculated values of the critical noise parameters, and , allow us to identify five distinct regions in the phase diagram on the q_τ-q_σ plane. The critical exponents for each class are the same and we conclude that the present model belongs to the same universality class as the two-dimensional Ising model.     

Disorder-order phase transition induced by size effect in bulk La2/3Sr1/3MnO3

Bulk La_2/3Sr_1/3MnO₃ ceramic samples prepared by thermal decomposition are investigated using transmission electron microscopy (TEM) and high-resolution transmission electron microscopy (HRTEM). An abnormal phenomenon, where three kinds of La_2/3Sr_1/3MnO₃ phases with different structures and the same composition coexist in the same grain, has been observed. Besides the stable rhombohedral majority phase, the two other phases are a simple cubic structure with a=0.389 nm and a new hexagonal structure with a=0.544 nm, c=0.668 nm. The simple cubic phase is a residual phase of high-temperature due to the size effect and bondage of twin boundary. Image simulations have suggested that the new hexagonal phase is the La-Sr ordered structure with space group , which is converted from the disordered simple cubic phase. The formation mechanism of the ordered phase is explained from volume energy and interface energy considerations.     

Monte Carlo analysis of critical properties of the two-dimensional randomly site-diluted Ising model via Wang-Landau algorithm

The influence of random site dilution on the critical properties of the two-dimensional Ising model on a square lattice was explored by Monte Carlo simulations with the Wang-Landau sampling. The lattice linear size was L=20-120 and the concentration of diluted sites q=0.1,0.2,0.3. Its pure version displays a second-order phase transition with a vanishing specific heat critical exponent α, thus, the Harris criterion is inconclusive, in that disorder is a relevant or irrelevant perturbation for the critical behaviour of the pure system. The main effort was focused on the specific heat and magnetic susceptibility. We have also looked at the probability distribution of susceptibility, pseudocritical temperatures and specific heat for assessing self-averaging. The study was carried out in appropriate restricted but dominant energy subspaces. By applying the finite-size scaling analysis, the correlation length exponent ν was found to be greater than one, whereas the ratio of the critical exponents (α/ν) is negative and (γ/ν) retains its pure Ising model value supporting weak universality.     

Phase separation of binary systems

In this paper, three physical predictions on the phase separation of binary systems are derived based on a dynamic transition theory developed recently by the authors. First, the order of phase transitions is precisely determined by the sign of a nondimensional parameter K such that if K>0, the transition is first order with latent heat and if K<0, the transition is second order. Here the parameter K is defined in terms of the coefficients in the quadratic and cubic nonlinear terms of the Cahn-Hilliard equation and the typical length scale of the container. Second, a phase diagram is derived, characterizing the order of phase transitions, and leading in particular to a prediction that there is only a second-order transition for molar fraction near 1/2. This is different from the prediction made by the classical phase diagram. Third, a TL-phase diagram is derived, characterizing the regions of both homogeneous and separation phases and their transitions.