The three-dimensional three-state Potts ferromagnet exposed to random fields: evidence for a second order transition

Using large scale Monte Carlo simulations, the ordering of the three-dimensional three state Potts ferromagnet exposed to random fields is investigated. Studies of the order parameter probability distribution and of various of its moments suggest that the order of the transition depends on the strength of the random field: i.e., the first order transition of the pure ferromagnetic model persists for weak random fields, but turns into a second order transition for a range of random fields of medium strength. For large random fields the transition seems to be first order again. In this range large domains of strongly aligned Potts spins occur already in the disordered phase and the associated slow relaxation hampers significantly the Monte Carlo study of thermodynamic equilibrium phenomena. These results are discussed in the light of current theoretical concepts. Possible applications to experiments on diluted anisotropic molecular crystals and orientational glasses are briefly mentioned.     

The three-dimensional three-state Potts ferromagnet exposed to random fields: evidence for a second order transition

Using large scale Monte Carlo simulations, the ordering of the three-dimensional three state Potts ferromagnet exposed to random fields is investigated. Studies of the order parameter probability distribution and of various of its moments suggest that the order of the transition depends on the strength of the random field: i.e., the first order transition of the pure ferromagnetic model persists for weak random fields, but turns into a second order transition for a range of random fields of medium strength. For large random fields the transition seems to be first order again. In this range large domains of strongly aligned Potts spins occur already in the disordered phase and the associated slow relaxation hampers significantly the Monte Carlo study of thermodynamic equilibrium phenomena. These results are discussed in the light of current theoretical concepts. Possible applications to experiments on diluted anisotropic molecular crystals and orientational glasses are briefly mentioned.     

Investigation of the Disordered Antiferromagnetic Ising Model with the Effects of Random Magnetic Fields

Computer simulation of phase transitions is made by the Monte Carlo method using a three-dimensional disordered antiferromagnetic Ising model in the external magnetic field. It is found that in the case where the spin concentration in a system is lower than a threshold one, the effects of random magnetic fields destroy the second-order phase transition and lead to the first-order phase transition into a new phase state of the system characterized by a ground spin-glassy state and metastable energy states at finite temperatures. The dependence of the threshold concentration on the external magnetic field is revealed.     

Interfacial adsorption phenomena at a weakly first-order phase transition

We study the interfacial adsorption phenomena of the ferromagnetic five-state Potts model on the square lattice, whose transition is of weakly first-order, by using Monte Carlo simulations and finite-size scaling theory. It is shown that the net-adsorption has a finite-size effect according to the first-order phase transition even for systems much smaller than the bulk correlation length.     

Monte Carlo study of very weakly first-order transitions in the three-dimensional Ashkin-Teller model

We propose numerical simulations of the Ashkin-Teller model as a foil for theoretical techniques for studying very weakly first-order phase transitions in three dimensions. The Ashkin-Teller model is a simple two-spin model whose parameters can be adjusted so that it has an arbitrarily weakly first-order phase transition. In this limit, there are quantities characterizing the first-order transition which are universal: we measure the relative discontinuity of the specific heat, the correlation length, and the susceptibility across the transition by Monte Carlo simulation.     

Quantum Monte Carlo simulation of the high-pressure molecular-atomic crossover in fluid hydrogen

A first-order liquid-liquid phase transition in high-pressure hydrogen between molecular and atomic fluid phases has been predicted in computer simulations using ab initio molecular dynamics approaches. However, experiments indicate that molecular dissociation may occur through a continuous crossover rather than a first-order transition. Here we study the nature of molecular dissociation in fluid hydrogen using an alternative simulation technique in which electronic correlation is computed within quantum Monte Carlo methods, the so-called coupled electron-ion Monte Carlo method. We find no evidence for a first-order liquid-liquid phase transition.     

Tethered Monte Carlo: Managing Rugged Free-Energy Landscapes with a Helmholtz-Potential Formalism

Tethering methods allow us to perform Monte Carlo simulations in ensembles with conserved quantities. Specifically, one couples a reservoir to the physical magnitude of interest, and studies the statistical ensemble where the total magnitude (system+reservoir) is conserved. The reservoir is actually integrated out, which leaves us with a fluctuation-dissipation formalism that allows us to recover the appropriate Helmholtz effective potential with great accuracy. These methods are demonstrating a remarkable flexibility. In fact, we illustrate two very different applications: hard spheres crystallization and the phase transition of the diluted antiferromagnet in a field (the physical realization of the random field Ising model). The tethered approach holds the promise to transform cartoon drawings of corrugated free-energy landscapes into real computations. Besides, it reduces the algorithmic dynamic slowing-down, probably because the conservation law holds non-locally.     

Monte Carlo simulations on a rigid-rod model for a langmuir monolayer

A monolayer of amphiphilic molecules on water surface (Langmuir monolayer) at the so-called “solid” phase is studied using Monte Carlo simulations. Each molecule is considered to be a rigid rod, one end (the hydrophilic “head”) of which is assumed to be fixed on a two-dimensional lattice, while the other end (the hydrophobic “tail”) interacts with its nearest and next-nearest neighbours through the Lennard-Jones potential. With increase in temperature, the system undergoes a first-order transition from a low-tilt to a high-tilt phase. With increase in tail-length, the two-phase coexistence region decreases and the transition becomes sharper.     

Exotic versus conventional scaling and universality in a disordered bilayer quantum heisenberg antiferromagnet

We present Monte Carlo simulations of a two-dimensional bilayer quantum Heisenberg antiferromagnet with random dimer dilution. In contrast with exotic scaling scenarios found in other random quantum systems, the quantum phase transition in this system is characterized by a finite-disorder fixed point with power-law scaling. After accounting for corrections to scaling, with a leading irrelevant exponent of omega approximately 0.48, we find universal critical exponents z=1.310(6) and nu=1.16(3). We discuss the consequences of these findings and suggest new experiments.     

Melting of bosonic stripes

We use quantum Monte Carlo simulations to determine the finite temperature phase diagram and to investigate the thermal and quantum melting of stripe phases in a two-dimensional hard-core boson model. At half filling and low temperatures the stripes melt at a first order transition. In the doped system, the melting transitions of the smectic phase at high temperatures and the superfluid smectic (supersolid) phase at low temperatures are either very weakly first order, or of second order with no clear indications for an intermediate nematic phase.     

Phase Diagram of 2 × 2 Adsorbates at Surfaces with Hexagonal Symmetry

The phase diagram of a lattice-gas model for 2 2 2 adsorbates at surfaces with hexagonal symmetry has been investigated by Monte Carlo simulations. The model relies on repulsive interactions between the particles for distances up to second nearest neighbor sites. It is shown that first- or second-order phase transitions take place depending on the strength of the interactions. Strong first- or second-neighbor interactions are responsible for a first-order transition while for intermediate interaction strength a second-order transition is possible. The critical exponent for the susceptibility shows the expected value of the four-states Potts model in case of a second-order transition. The value of the critical exponent is reduced when the transition changes from first to second order.     

Boson pairing and unusual criticality in a generalized XY model

We discuss the unusual critical behavior of a generalized XY model containing both 2π-periodic and π-periodic couplings between sites, allowing for ordinary vortices and half-vortices. The phase diagram of this system includes both single-particle condensate and pair-condensate phases. Using a field theoretic formulation and worm algorithm Monte?Carlo simulations, we show that in two dimensions it is possible for the system to pass directly from the disordered (high temperature) phase to the single particle (quasi)condensate via an Ising transition, a situation reminiscent of the "deconfined criticality" scenario.     

First-Order Phase Transition in a Modified Ziff-Gulari-Barshad Model with Self-oscillating Reactant Coverages

Using kinetic Monte Carlo simulations, we study the effect of oscillatory kinetics due to surface reconstructions on Ziff-Gulari-Barshad (ZGB) model discontinuous phase transition. To investigate the transition, we do extensive finite size scaling analysis. It is found that the discontinuous transition still exists. On inclusion of desorption in the model, the order-parameter probability distribution broadens but remains bimodal. That is, the first-order phase transition becomes weaker with increase in desorption rate.     

随机反应扩散格气模型上钙动力学的粗粒化模拟

发展了一种基于随机格气模型的粗粒化方法,该方法能有效模拟内质网表面钙动力学信息. 首先将相邻的微观节点合并成粗粒化节点,再根据局域平均场近似推导出粗粒化反应速率,然后执行粗粒化动力学蒙特卡洛模拟. 发现粗粒化动力学蒙特卡洛模拟结果和微观模拟结果非常吻合. 有趣的是,存在一个最佳的粗粒化比m,使得粗粒化模拟与微观模拟的相变点偏差最小. 固定m,发现临界点随体系尺度增加而单调增加,而且相变点的偏差与体系尺度存在一个标度关系.此外,该粗粒化方法大大地加快了蒙特卡洛模拟速率,并且与微观模拟直接相关. 该方法可以广泛用来研究体系尺度效应,而节省大量计算时间.     

Mean field and Monte Carlo studies of SU(N) chiral models in three dimensions

SU(N) chiral models defined on three-dimensional cubic lattices arestudied using mean field and Monte Carlo techniques. Mean field theory predicts first-order transitions for all finite N greater than two. The mean field estimates of the transition temperature and discontinuity of the order parameter are in good agreement with computer simulations for N = 3 and 4. The N → ∞ limit of mean field theory has a first-order phase transition.     

Thermodynamics of a long-range triangle-well fluid

The long-range triangle-well fluid has been studied using three different approaches: firstly, by an analytical equation of state obtained by a perturbation theory, secondly via a self-consistent integral equation theory, the so-called self-consistent Ornstein–Zernike approach (SCOZA) which is presently one of the most accurate liquid-state theories, and finally by Monte Carlo simulations. We present vapour–liquid phase diagrams and thermodynamic properties such as the internal energy and the pressure as a function of the density at different temperatures and for several values of the potential range. We assess the accuracy of the theoretical approaches by comparison with Monte Carlo simulations: the SCOZA method accurately predicts the thermodynamics of these systems and the first-order perturbation theory reproduces the overall thermodynamic behaviour for ranges greater than two molecular diameters except that it overestimates the critical point. The simplicity of the equation of state and the fact that it is analytical in the potential range makes it a good candidate to be used for calculating other thermodynamic properties and as an ingredient in more complex theoretical approaches.     

Phase transition to bundles of flexible supramolecular polymers

We report Monte Carlo simulations of the self-assembly of supramolecular polymers based on a model of patchy particles. We find a first-order phase transition, characterized by hysteresis and nucleation, toward a solid bundle of polymers, of length much greater than the average gas phase length. We argue that the bundling transition is the supramolecular equivalent of the sublimation transition, which results from a weak chain-chain interaction. We provide a qualitative equation of state that gives physical insight beyond the specific values of the parameters used in our simulations.     

Thermodynamic and critical properties of an antiferromagnetically stacked triangular Ising antiferromagnet in a field

We study a stacked triangular lattice Ising model with both intra- and inter-plane antiferromagnetic interactions in a field, by Monte Carlo simulation. We find only one phase transition from a paramagnetic to a partially disordered phase, which is of second order and 3D XY universality class. At low temperatures we identify two highly degenerate phases: at smaller (larger) fields the system shows long-range ordering in the stacking direction (within planes) but not in the planes (stacking direction). Nevertheless, crossovers to these phases do not have a character of conventional phase transitions but rather linear-chain-like excitations.     

Phase transition in complex /psi/(4) theory

Motivated by recent claims for rather unconventional first-order phase transitions in the two- and three-dimensional complex /psi/(4) theory in certain parameter ranges we performed Monte Carlo simulation studies of this model. From our results in two and three dimensions we can unambiguously conclude that there is no evidence for a first-order transition, provided the measure of field fluctuations is treated properly. The origin of the discrepancy is traced by comparative simulations reproducing the erroneous results and by a transfer-matrix study of the one-dimensional case.     

Lattice-spin mechanism in colossal magnetoresistive manganites

We present a single-orbital double-exchange model, coupled with cooperative phonons (the so called breathing modes of the oxygen octahedra in manganites). The model is studied with Monte Carlo simulations. For a finite range of doping and coupling constants, a first-order metal-insulator phase transition is found, which coincides with the paramagnetic-ferromagnetic phase transition. The insulating state is due to the self-trapping of every carrier within an oxygen octahedron distortion.