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International Journal of Modern Physics B

FIRST-ORDER TRANSITION, FINITE-ISOLATED SYSTEM AND MICROCANONICAL MONTE CARLO SIMULATIONS

Smita Ota, Snehadri Bihari Ota

Published Sep 18, 2002• 4 citations
Publisher

Abstract

We have investigated the first-order transition in the classical two-dimensional (2D) extended XY-spin model using Monte Carlo simulations. The simulations have been carried out on a system with 100 spins in the microcanonical ensemble, which represents a finite-isolated system. The energy as a function of temperature is found to exhibit a 'S'-shape at the first-order transition. We conclude that the observed phenomena at the first-order transition should be interpreted as the equilibrium response of a finite-isolated system.

DOI
10.1142/s0217979202013055

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We have investigated the first-order transition in the classical two-dimensional (2D) extended XY-spin model using Monte Carlo simulations. The simulations have been carried out on a system with 100 spins in the microcanonical ensemble, which represents a finite-isolated system. The energy as a function of temperature is found to exhibit a 'S'-shape at the first-order transition. We conclude that the observed phenomena at the first-order transition should be interpreted as the equilibrium response of a finite-isolated system.
The authors have carried out microcanonical Monte Carlo (MC) simulations for the two-dimensional (2D) classical XY model on a square lattice having 900 spins with periodic boundary conditions. The temperature dependence of the energy, specific heat, mean-square magnetization and vortex density show good agreement with the existing canonical MC simulation results. They thus demonstrate ergodicity in the microcanonical MC simulations for the 2D classical XY model. The maximum of the temperature derivative of the vortex density is found to occur at the temperature corresponding to the maximum of the specific heat.
We study the problem of ensemble equivalence in spin systems with short-range interactions under the existence of a first-order phase transition. The spherical model with nonlinear nearest-neighbour interactions is solved exactly for both canonical and microcanonical ensembles. The result reveals apparent ensemble inequivalence at the first-order transition point in the sense that the microcanonical entropy is non-concave as a function of the energy and consequently the specific heat is negative. In order to resolve the paradox, we show that an unconventional saddle point should be chosen in the microcanonical calculation that represents a phase separation. The XY model with nonlinear interactions is also studied by microcanonical Monte Carlo simulations in two dimensions to see how this model behaves in comparison with the spherical model.
First-order phase transitions are ubiquitous in nature but their presence is often uncertain because of the effects which finite size has on all transitions. In this article we consider a general treatment of size effects on lattice systems with discrete degrees of freedom and which undergo a first-order transition in the thermodynamic limit. We review recent work involving studies of the distribution functions of the magnetization and energy at a first-order transition in a finite sample of size N connected to a bath of size N′. Two cases: N′ = ∞ and N′ = finite are considered. In the former (canonical ensemble) case, the distributions are approximated by a superposition of Gaussians corresponding to the different phases; all finite-size effects then vary as N or 1/N. The latter case involves the Gaussian ensemble where the entropy of the bath has a convenient form; for small N′, first-order transitions are characterized by van der Waals' loops in (for example) the energy vs. temperature curves. Results from extensive Monte Carlo simulations of Ising and Potts models in d = 2 are presented to confirm the predictions. Comparison is made with data from second-order transitions to show that the order of a transition can be distinguished through such studies, although problems still occur for first-order transitions very close to critical points.
Results are presented for the static and time-dependent behavior of the classical one-dimensional XY-model at finite temperatures. Equilibrium properties were determined using an importance sampling Monte Carlo method. A spin-dynamics computer simulation method was then used to evaluate spin-spin and energy-energy time-displaced correlation functions out to time t=10J−1 using initial states chosen from the equilibrium distribution. The transverse spin-spin auto correlation function decreases smoothly as a function of time. The longitudinal spin-spin correlation functions, however, show temperature dependent oscillatory behavior. At moderately high temperature the energy-energy correlations show diffusive t−1/2 behavior at long times with only a slow temperature dependence of the diffusion constant.