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Physical review. B, Condensed matter

Finite-size effects at temperature-driven first-order transitions

Murty S. S. Challa, David Paul Landau, Kurt Binder

Published Aug 1, 1986• 728 citations
Publisher

Abstract

We study the finite-size effects at a temperature-driven first-order transition by analyzing various moments of the energy distribution. The distribution function for the energy is approximated by the superposition of two weighted Gaussian functions yielding quantitative estimates for various quantities and scaling form for the specific heat. The rounding of the singularities and the shifts in the location of the specific-heat maximum are analyzed and the characteristic features of a first-order transition are identified. The predictions are tested on the ten-state Potts model in two dimensions by carrying out extensive Monte Carlo calculations. The results are found to be in good agreement with theory. Comparison is made with the second-order transitions in the two- and three-state Potts models.

DOI
10.1103/physrevb.34.1841

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We study the finite-size effects at a temperature-driven first-order transition by analyzing various moments of the energy distribution. The distribution function for the energy is approximated by the superposition of two weighted Gaussian functions yielding quantitative estimates for various quantities and scaling form for the specific heat. The rounding of the singularities and the shifts in the location of the specific-heat maximum are analyzed and the characteristic features of a first-order transition are identified. The predictions are tested on the ten-state Potts model in two dimensions by carrying out extensive Monte Carlo calculations. The results are found to be in good agreement with theory. Comparison is made with the second-order transitions in the two- and three-state Potts models.
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.
We develop a detailed finite-size-scaling theory at a general, asymmetric, temperature-driven, strongly first-order phase transition in a system with periodic boundary conditions. We compute scaling functions for various cumulants of energy in the form U(L,t)=U0{\mathit{U}}_{0}U0​(tLd{\mathit{tL}}^{\mathit{d}}tLd)+${\mathit{L}}^{\mathrm{\ensuremath{-}}\mathit{d}}$U1{\mathit{U}}_{1}U1​(tLd{\mathit{tL}}^{\mathit{d}}tLd) with t=1-Tc{\mathit{T}}_{\mathit{c}}Tc​/T. In particular, we consider the specific heat and Binder's fourth cumulant and show this has a minimum value of 2/3-(e1{\mathit{e}}_{1}e1​/e2{\mathit{e}}_{2}e2​-e2{\mathit{e}}_{2}e2​/e1{\mathit{e}}_{1}e1​)2{)}^{2})2/12+O(${\mathit{L}}^{\mathrm{\ensuremath{-}}\mathit{d}}$) at a temperature Tc(2){\mathit{T}}_{\mathit{c}}^{(2)}Tc(2)​(L)-Tc{\mathit{T}}_{\mathit{c}}Tc​=O(${\mathit{L}}^{\mathrm{\ensuremath{-}}\mathit{d}}$). Various other pseudocritical temperatures corresponding to extrema of other cumulants are evaluated. We compare these theoretical predictions with extensive Monte Carlo simulations of the nominally strong first-order transitions in the eight- and ten-state Potts models in two dimensions for system sizes L\ensuremath{\le}50. The ten-state simulations agree with theory in all details in contrast to the eight-state data, and we give estimates for the bulk specific heats at Tc{\mathit{T}}_{\mathit{c}}Tc​ using all exactly known analytic results. A criterion is developed to estimate numerically whether or not system sizes used in a simulation of a first-order transition are in the finite-size-scaling regime.
We reexamine the behavior near a first-order phase-transition point of the fourth-order energy cumulant VL{\mathit{V}}_{\mathit{L}}VL​ introduced by Binder, Challa, and Landau. Our prediction is tested on the ten-states Potts model in two dimensions by Monte Carlo simulation using the Ferrenberg-Swendsen technique. We extract a latent heat in agreement with the exact result of Baxter.
Traditional observables used to locate first-order phase-transition points from Monte Carlo simulations on finite lattices usually exhibit powerlike finite-size scaling behavior. For systems in a box of volume V with periodic boundary conditions, several definitions of finite volume (pseudo-) transition temperatures T0{\mathit{T}}_{0}T0​(V) have recently been proposed which involve only exponential corrections with respect to T0{\mathit{T}}_{0}T0​\ensuremath{\equiv}T0{\mathit{T}}_{0}T0​(\ensuremath{\infty}). One of these approaches suggests also a different and efficient way to compute the latent heat. These propositions are tested for the temperature-driven first-order phase transitions in the two-dimensional q-state Potts model for q=5, 8, and 10 by means of Monte Carlo simulations, using the single-cluster update algorithm and histogram reweighting techniques.
A new kind of finite-size phenomenon in the five-state Potts model in two dimensions, a ``false'' ground state, was recently reported by Katznelson and Lauwers based on Monte Carlo studies of large lattices. We reexamine the behavior of this weakly first-order system by performing extensive Monte Carlo simulations, and demonstrate that the ``novel'' states previously observed in internal-energy-distribution histograms tend to disappear when runs of sufficient length are used. We present evidence that very strong critical slowing down and a pseudodivergent correlation length are responsible for the observed effects. Our additional analysis of finite-size effects in the ten-state Potts model on small lattices (L\ensuremath{\le}10) shows a crossover of scaling from ${L}^{\mathrm{\ensuremath{-}}d}$ behavior (observed earlier on larger lattices) to a nonanalytic form. This result is used to discuss the observed nonanalytic scaling of thermodynamic quantities in the five-state Potts model.
We investigate finite-size effects at first-order quantum transitions. For this purpose we consider the one-dimensional q-state quantum Potts chain, in particular with q=10, which undergoes a first-order transition, separating the quantum disordered and ordered phases with a discontinuity in the energy density of the ground state. In agreement with the general theory, around the transition the low-energy properties show finite-size scaling with respect to appropriate scaling variables. Their size dependence is particularly sensitive to boundary conditions, which is a specific feature of first-order quantum transitions. Finally, we also discuss the finite-size behavior of the q-state Potts model (q≥2) at the first-order transitions driven by a parallel magnetic field, occurring in the ferromagnetic phase.