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Physikalische Blätter

The Onset of Phase Transitions in Finite Systems

E. Brézin

Published Jul 1, 1986• 28 citations
Publisher

Abstract

Abstract In finite systems singularities, such as discontinuities or divergences, associated with phase transitions are rounded. The extrapolation of finite size calculations to the singular thermodynamic limit makes use of scaling laws, introduced by Fisher, which involve the size of the system. The use and the theoretical basis of these laws are briefly reviewed here; some difficulties associated with the analytic calculation of the scaling functions are discussed. The correct treatment of zero‐momentum modes leads to a modified renormalization group picture; above the upper critical dimension (u.c.d.) finite size scaling does not hold but the properties of the finite system are easily calculable; below the u.c.d. the scaling functions are obtained in a systematic expansion in fractional powers of ϵ = 4–d. The rounding of first order transitions is also briefly considered; in spite of the lack of universality of the bulk transition itself, the rounding is universal because the correlation length of the finite system is large.

DOI
10.1002/phbl.19860420707

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Abstract In finite systems singularities, such as discontinuities or divergences, associated with phase transitions are rounded. The extrapolation of finite size calculations to the singular thermodynamic limit makes use of scaling laws, introduced by Fisher, which involve the size of the system. The use and the theoretical basis of these laws are briefly reviewed here; some difficulties associated with the analytic calculation of the scaling functions are discussed. The correct treatment of zero‐momentum modes leads to a modified renormalization group picture; above the upper critical dimension (u.c.d.) finite size scaling does not hold but the properties of the finite system are easily calculable; below the u.c.d. the scaling functions are obtained in a systematic expansion in fractional powers of ϵ = 4–d. The rounding of first order transitions is also briefly considered; in spite of the lack of universality of the bulk transition itself, the rounding is universal because the correlation length of the finite system is large.
Calculations on finite (or partially finite) systems, such as Monte-Carlo simulations or the diagonalization of a finite transfer matrix, are often extrapolated to the thermodynamic limit by the use of scaling assumptions involving the finite sizes L of the system. It is shown here that these finite size scaling laws follow from the fact that : i) in the renormalization group flow equations the length L is not renormalized ; ii) there is no singularity at the fixed point. This second property fails in four (and above four) dimensions and finite size scaling does not hold there. An illustration of these points is presented, with detailed calculations of the large N limit of the N- vector model. As a consequence, the ε-expansion of finite size scaling properties is singular.
Both first- and second-order transitions get smeared and shifted due to the finite size of a sample. Recent theoretical developments on this finite size rounding of singularities associated with phase transitions are briefly reviewed, and evidence from Monte Carlo simulations for the validity of these concepts will be discussed. It is also shown how finite size scaling theories in conjunction with simulation data from finite systems are a powerful tool for the quantitative study of bulk critical phenomena. We shall also mention extensions such as finite size tests of hyperscaling, finite size scaling of interfacial properties, finite size effects on critical relaxation, etc. A brief discussion of the experimental situation concludes this review.
Abstract This paper presents an in-depth analysis of the anatomy of both thermodynamics and statistical mechanics, together with the relationships between their constituent parts. Based on this analysis, using the renormalization group and finite-size scaling, we give a definition of a large but finite system and argue that phase transitions are represented correctly, as incipient singularities in such systems. We describe the role of the thermodynamic limit. And we explore the implications of this picture of critical phenomena for the questions of reduction and emergence.
The study of phase transitions and critical phenomena is an area of great interest in science. Liquid to gas, ferromagnetic to paramagnetic, fluid to superfluid, insulator to conductor are a few examples of physical systems exhibiting phase transition and critical phenomena. Classical phase transitions have thermal fluctuations as the main driving force for the transition. In statistical mechanics phase transitions are associated with singularities in the free energy. These singularites only occur in the thermodynamic limit where the volume (V) and particles (N) go to infinity with the density held constant (N/V). By examining the partition function for a finite system, the function is a sum of a set number of terms. The partition function then would be analytical. It is only when an infinite number of terms are added is there a singularity in the partition function. The subject of Finite Size Scaling theory is the relation of the phenomena in a finite systems to the true phase transition of an infinite system. Finite Size Scaling theory provides a numerical method to obtain accurate results for infinite systems simply by studying corresponding small systems. The focus of this thesis is on transitions of a different nature. Quantum phase transitions (transitions that occur at absolute zero) have Heisenberg’s uncertainty principle as the driving force for the transition. In quantum mechanics, the finite size problem occurs when looking at the critical behaviour of the Hamiltonian as a function of a set of parameters. The interest is where the bound states energies become non-analytical. The size of the system is related to the number of elements in a complete basis set used to expand the exact wave function. In this thesis we present the use of the Finite Element Method (a numerical technique commonly used in engineering problems to solve partial differential equations or integral equations). Previous finite size scaling studies in quantum mechanics employed a basis set expansion of the wave function and the problem is solved variationally. Slater type basis sets were used for this purpose. In the effort to apply finite size scaling calculations for larger systems Gaussian type functions were employed however the a larger number of Gaussian functions are needed to obtain accurate results. The use of standard electronic structure packages was also explored, however, the lack of consistently increasing size for basis sets limits the application for finite size scaling purposes. We first apply the finite element element method (FEM) to solve for the short range Yukawa potential and obtained the critical parameters for the model potential. We develop the framework necessary to use FEM for finite size scaling. As mentioned before the 'size' of the system is the number of basis functions needed in the expansion of the wave function. However, using FEM the size of the system is the number of elements used. We then studied the Hulthen potential in comparison to the basis set results and also compare the results to the analytical solutions for the both methods. Finally we explore the use of FEM in combination with Hartree-Fock theory to solve 2 to 4 electron systems. The use of Hartree-Fock theory allows for the implementation of finite size scaling to larger systems. We used the FEM Hartree-Fock to calculate for the critical parameters of 2 to 4 electron systems. Although the results are not exact (as to be expected due to the use of Hartree-Fock theory) we get an estimate to the critical points of these systems. FEM can be combined with other electronic structure theories, which would allow for the study of larger systems exhibiting critical phenomena.
In the 1960's, four famous scaling relations were developed which relate the six standard critical exponents describing continuous phase transitions in the thermodynamic limit of statistical physics models. They are well understood at a fundamental level through the renormalization group. They have been verified in multitudes of theoretical, computational and experimental studies and are firmly established and profoundly important for our understanding of critical phenomena. One of the scaling relations, hyperscaling, fails above the upper critical dimension. There, critical phenomena are governed by Gaussian fixed points in the renormalization-group formalism. Dangerous irrelevant variables are required to deliver the mean-field and Landau values of the critical exponents, which are deemed valid by the Ginzburg criterion. Also above the upper critical dimension, the standard picture is that, unlike for low-dimensional systems, finite-size scaling is non-universal. Here we report on new developments which indicate that the current paradigm is flawed and incomplete. In particular, the introduction of a new exponent characterising the finite-size correlation length allows one to extend hyperscaling beyond the upper critical dimension. Moreover, finite-size scaling is shown to be universal provided the correct scaling window is chosen. These recent developments also lead to the introduction of a new scaling relation analogous to one introduced by Fisher 50 years ago.
Abstract For systems with infinite-order phase transitions, in which an order parameter smoothly becomes nonzero, a new observable for finite-size scaling analysis is suggested. By construction this new observable has the favourable property of diverging at the critical point. Focussing on the example of the F -model we compare the analysis of this observable with that of another observable, which is also derived from the order parameter but does not diverge, as well as that of the associated susceptibility. We discuss the difficulties that arise in the finite-size scaling analysis of such systems. In particular we show that one may reach incorrect conclusions from large-system size extrapolations of observables that are not known to diverge at the critical point. Our work suggests that one should base finite-size scaling analyses for infinite-order phase transitions only on observables that are guaranteed to diverge.