Lattice density functional theory for confined Ising fluids: comparison between different functional approximations in slit pore

ABSTRACT

In this paper, Lafuente and Cuesta's cluster density functional theory (CDFT) and lattice mean field approximation (LMFA) are formulated and compared within the framework of lattice density functional theory (LDFT). As a comparison, an LDFT based on our previous work on nonrandom correction to LMFA is also developed, where local density approximation is adopted on the correction. The numerical results of density distributions of an Ising fluid confined in a slit pore obtained from Monte Carlo simulation are used to check these functional approximations. Due to rational treatment on the coupling between site-excluding entropic effect and contact-attracting enthalpic effect by CDFT with Bethe-Peierls approximation (named as BPA-CDFT for short), the improvement of BPA-CDFT beyond LMFA is checked as expected. And it is interesting that our LDFT has a comparative accuracy with BPA-CDFT. Apparent differences between the profiles such as solvation force, excess adsorption quantity and interfacial tension from LMFA and non-LMFAs are found in our calculations. We also discuss some possible theoretical extensions of BPA-CDFT.     

Square lattice variational approximations applied to the Ising model

The variational method developed by Baxter is applied to the zero-field Ising model on the square lattice. The problem is simplified to that of solving a relatively small system of nonlinear equations. The estimates to the spontaneous magnetization and the critical temperature from the sequence of variational approximations are obtained. The results converge rapidly to the exact ones. They exhibit a crossover phenomenon and satisfy a scaling relation.     

CVM modeling of the square Ising lattice with one next-nearest-neighbor interaction

As an analysis of the development of first-order behavior in two-dimensional Ising lattices, the square lattice with antiferromagnetic nearest-neighbor interactions and a ferromagnetic next-nearest-neighbor interaction in the (11) direction has been modeled. The phase diagram was calculated for a range of interaction parameters and imposed fields; the calculations were performed using the cluster variation method (CVM). Analysis of the calculations suggests that no first-order behavior is developed in this system, so that higher dimensionality or connectivities are required before such behavior is developed.     

The spin dynamics of the random transverse Ising chain with a double-Gaussian disorder

The dynamical properties of one-dimensional random transverse Ising model （RTIM） with a double-Gaussian disorder is investigated by the recursion method. Based on the first twelve recurrences derived analytically, the spin autocorrelation function （SAF） and associated spectral density at high temperature were obtained numerically. Our results indicate that when the standard deviation σg （or OrB） of the exchange couplings Ji （or the random transverse fields Bi） is small, no long-time tail appears in the SAE The spin system undergoes a crossover from a central-peak behavior to a collectivemode behavior, which is the dynamical characteristics of RTIM with the bimodal disorder. However, when σJ （or σB） is large enough, the system exhibits similar dynamics behaviors to those of the RTIM with the Gaussian disorder, i.e., the system exhibits an enhanced central-peak behavior for large σJ or a disordered behavior for large σB. In this instance, SAFs exhibit a similar long-time tail, i.e., C（t） ~ t ^-2 for large t. Similar properties are obtained when Ji （or Bi） satisfy the double-exponential distribution or the double-uniform distribution. Besides, when both the standard deviations and the mean values of the exchange couplings are small, the effects of the Gaussian random bonds may drive the system undergo two crossovers from a triplet state to a doublet state, and then to a collective-mode state.     

Finite-size corrections for inclined interfaces in two dimensions: Exact results for Ising and solid-on-solid models

Analysis of finite-size corrections for the surface tension and surface stiffness coefficients in two-dimensional models with inclined interfaces is presented. We obtain a universal leading contribution proportional to (lnL)/L for the 2D system of sizeL. By explicit calculations for restricted and unrestricted solid-on-solid models and the square lattice Ising model, we demonstrate the Gaussian nature of rough interfaces with fixed ends, and derive the leading 1/L-type corrections for appropriate surface quantities.     

Bethe-Peierls approximation for the disordered Ising model

We study the Ising model for an alloy with an arbitrary number of components. We develop an approximation which reduces to that of Bethe and Peierls when the concentration of one of the components is unity. We investigate within this approximation the dependence of the various thermodynamic quantities, in particularT _c, on the composition of the alloy and the magnetic properties of its constituents. Comparison with the only exact calculation available, that of F. T. Leeet al., for a linear chain, shows extremely satisfactory agreement.Research supported by ARO (D). It has also benefited from the general support of Materials Science at the University of Chicago by the NSF.     

Poisson Approximations for the Ising Model

A d-dimensional Ising model on a lattice torus is considered. As the size n of the lattice tends to infinity, a Poisson approximation is given for the distribution of the number of copies in the lattice of any given local configuration, provided the magnetic field a = a(n) tends to −∞ and the pair potential b remains fixed. Using the Stein-Chen method, a bound is given for the total variation error in the ferromagnetic case. AMS SUBJECT CLASSIFICATION: 60F05, 82B20.     

Variational approximations for square lattice models in statistical mechanics

This paper concerns a square lattice, Ising-type model with interactions between the four spins at the corners of each face. These may include nearest and next-nearest-neighbor interactions, and interactions with a magnetic field. Provided the Hamiltonian is symmetric with respect to both row reversal and column reversal, a rapidly convergent sequence of variational approximations is obtained, giving the free energy and other thermodynamic properties. For the usual Ising model, the lowest such approximations are those of Bethe and of Kramers and Wannier. The method provides a new definition of corner transfer matrices.     

The stochastic models method applied to the critical behavior of Ising lattices

The stochastic models (SM) computer simulation method for treating manybody systems in thermodynamic equilibrium is investigated. The SM method, unlike the commonly used Metropolis Monte Carlo method, is not of a relaxation type. Thus an equilibrium configuration is constructed at once by adding particles to an initiallyempty volume with the help of a model stochastic process. The probability of the equilibrium configurations is known and this permits one to estimate the entropy directly. In the present work we greatly improve the accuracy of the SM method for the two and three-dimensional Ising lattices and extend its scope to calculate fluctuations, and hence specific heat and magnetic susceptibility, in addition to average thermodynamic quantities like energy, entropy, and magnetization. The method is found to be advantageous near the critical temperature. Of special interest are the results at the critical temperature itself, where the Metropolis method seems to be impractical. At this temperature, the average thermodynamic quantities agree well with theoretical values, for both the two and three-dimensional lattices. For the two-dimensional lattice the specific heat exhibits the expected logarithmic dependence on lattice size; the dependence of the susceptibility on lattice size is also satisfactory, leading to a ratio of critical exponents/=1.85 ±0.08. For the three-dimensional lattice the dependence of the specific heat, long-range order, and susceptibility on lattice size leads to similarly satisfactory exponents:=0.12 ±0.03,=0.30 ±0.03, and=1.32 ±0.05 (assuming =2/3).     

Approximate calculations for the two-dimensional Ising model

A self-consistent molecular field approximation for the two-dimensional, square-lattice Ising model is used to calculate the energy and magnetization. Agreement with the exact calculations is good except near the critical temperature, which differs from the exact critical temperature by 4%. The specific heat has no anomalous behavior asT approachesT _c from above, and the magnetization follows the incorrect Weiss (T _c-T)^1/2 law asT approachesT _c from below.     

The distribution of clusters for the Ising model

We rigorously prove that the probabilityP _n for the origin to belong to a cluster of exactlyn positive spins in thev-dimensional Ising model behaves as exp(–n^{(v – 1)/v}) in various regions, including in particular the low-temperature positive and negative phases in zero magnetic field.     

Analytical approximations of the dispersion relation of a linear chain of metal nanoparticles

We find some useful analytical approximations of the dispersion relation of a linear chain of metal nanoparticles in the subwavelength limit where the dipolar approximation can be used. We also approximate the group velocity without a direct estimation of the derivative of the dispersion relation, that carries unavoidable error amplifications. In the end we use these results in order to get some simple recipes that evaluate the sensitivity of the dispersion relation and the propagation losses with respect to the main parameters of the chain.     

A mean-field equation of motion for the dynamic Ising model

A mean-field type of approximation is used to derive two differential equations, one approximately representing the average behavior of the Ising model with Glauber (spin-flip) stochastic dynamics, and the other doing the same for Kawasaki (spin-exchange) dynamics. The proposed new equations are compared with the Cahn-Allen and Cahn-Hilliard equations representing the same systems and with information about the exact behavior of the microscopic models.     

Ground state phase diagrams for the mixed Ising 3/2 and 5/2 spin model

We calculate the ground state phase diagrams of a mixed Ising model on a square lattice where spins S (± 3/2, ± 1/2) in one sublattice are in alternating sites with spins Q (± 5/2, ± 3/2, ± 1/2), located on the other sublattice. The Hamiltonian of the model includes first neighbor interactions between the S and Q spins, next-nearest-neighbor interactions between the S spins, and between the Q spins, and crystal field. The topologies of the phase diagrams depend on the values of the parameters in the Hamiltonian. The diagrams show some key features: coexistence between regions, points where two, three, four, five and six states can coexist. Besides being very useful as a way to check the low temperature limit of the finite-temperature phase diagram, often obtained by mean-field theories, the richness of the ground state diagrams for certain combinations of parameters can be used as a guide to explore interesting regions of the finite-temperature phase diagram of the model.     

The finite-size scaling study of the specific heat and the Binder parameter for the six-dimensional Ising model

The six-dimensional Ising model with nearest-neighbor pair interactions is simulated on the Creutz cellular automaton by using the finite-size lattices with the linear dimensions L=4,6,8,10. The temperature variations and the finite-size scaling plots of the specific heat and Binder parameter verify the theoretically predicted expression near the infinite lattice critical temperature. The approximate values for the critical temperature of the infinite lattice T_C=10.838(1), T_C=10.836(20) and T_C=10.835(1) are obtained from the intersection points of specific heat curves, Binder parameter curves and the straight line fit of specific heat maxima, respectively. These results are in agreement with the more precise value of T_C=10.835(5). The value obtained for the critical exponent of the specific heat, i.e., =0.012(2) is also in agreement with =0 predicted by the theory.     

Critical exponents for the long-range Ising chain using a transfer matrix approach

The critical behavior of the Ising chain with long-range ferromagnetic interactions decaying with distance r^α, 1<α<2, is investigated using a numerically efficient transfer matrix (TM) method. Finite size approximations to the infinite chain are considered, in which both the number of spins and the number of interaction constants can be independently increased. Systems with interactions between spins up to 18 sites apart and up to 2500 spins in the chain are considered. We obtain data for the critical exponents ν associated with the correlation length based on the Finite Range Scaling (FRS) hypothesis. FRS expressions require the evaluation of derivatives of the thermodynamical properties, which are calculated with the help of analytical recurrence expressions obtained within the TM framework. The Van den Broeck extrapolation procedure is applied in order to estimate the convergence of the exponents. The TM procedure reduces the dimension of the matrices and circumvents several numerical matrix operations.     

On the corrections to scaling in three-dimensional Ising models

The leading correction-to-scaling amplitudes for the spin-1/2, nearest-neighbor sc, bcc, and fee Ising models are considered with the particular aim of determining their signs. On the basis of previous two-variable series analyses by Chen, Fisher, and Nickel and renormalization group=4–d expansions, it is concluded that the correction amplitudes for the susceptibility, correlation length, specific heat, and spontaneous magnetization arenegative for all three lattices. Thus, for example, the effective exponent _eff(T) asymptotically approaches the true susceptibility exponent fromabove. Other earlier and more recent high-temperature series and field-theoretic analyses are seen to be consistent with this result. However, the usual nonasymptotic, perturbative field-theoretic approaches are essentially committed to positive correction amplitudes. The question of the signs therefore relates directly to the applicability of these non-asymptotic field-theoretic calculations to three-dimensional Ising models as well as to different experimental systems.     

Analytic Approximations for the Velocity of Field-Driven Ising Interfaces

We present analytic approximations for the field, temperature, and orientation dependences of the interface velocity in a two-dimensional kinetic Ising model in a nonzero field. The model, which has nonconserved order parameter, is useful for ferromagnets, ferroelectrics, and other systems undergoing order–disorder phase transformations driven by a bulk free-energy difference. The solid-on-solid (SOS) approximation for the microscopic surface structure is used to estimate mean spin-class populations, from which the mean interface velocity can be obtained for any specific single-spin-flip dynamic. This linear-response approximation remains accurate for higher temperatures than the single-step and polynuclear growth models, while it reduces to these in the appropriate low-temperature limits. The equilibrium SOS approximation is generalized by mean-field arguments to obtain field-dependent spin-class populations for moving interfaces, and thereby a nonlinear-response approximation for the velocity. The analytic results for the interface velocity and the spin-class populations are compared with Monte Carlo simulations. Excellent agreement is found in a wide range of field, temperature, and interface orientation.     

Analytical results for the cluster size distribution in controlled deposition processes

This paper proposes a controlled particle deposition model for cluster growth on the substrate surface and then presents exact results for the cluster (island) size distribution. In the system, at every time step a fixed number of particles are injected into the system and immediately deposited onto the substrate surface. It investigates the cluster size distribution by employing the generalized rate equation approach. The results exhibit that the evolution behaviour of the system depends crucially on the details of the adsorption rate kernel. The cluster size distribution can take the Poisson distribution or the conventional scaling form in some cases, while it is of a quite complex form in other cases.     

Simulation of the Ising model,memory for Bell states and generation of four-atom entangled states in cavity QED

A scheme is proposed to simulate the Ising model and preserve the maximum entangled states (Bell states) in cavity quantum electrodynamics (QED) driven by a classical field with large detuning. In the strong driving and large-detuning regime, the effective Hamiltonian of the system is the same as the standard Ising model, and the scheme can also make the initial four Bell states of two atoms at the maximum entanglement all the time. So it is a simple memory for the maximal entangled states. The system is insensitive to the cavity decay and the thermal field and more immune to decoherence. These advantages can warrant the experimental feasibility of the current scheme. Furthermore, the genuine four-atom entanglement may be acquired via two Bell states through one-step implementation on four two-level atoms in the strong-driven model, and when two Greenberger-Horne-Zeilinger (GHZ) states are prepared in our scheme, the entangled cluster state may be acquired easily. The success probability for the scheme is 1. Supported by the National Natural Science Foundation of China (Grant No. 10774088) and the Key Program of the National Natural Science Foundation of China (Grant No. 10534030)