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arXiv:1607.00829 · Journal of Statistical Mechanics Theory and Experiment

Topological approach to microcanonical thermodynamics and phase transition of interacting classical spins

Fernando A. N. Santos, Luiz C. B. da Silva, Mauricio D. Coutinho-Filho

Published Jan 1, 2017• 15 citations
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Abstract

Abstract We propose a topological approach suitable to establish a connection between thermodynamics and topology in the microcanonical ensemble. Indeed, we report on results that point to the possibility of describing interacting classical spin systems in the thermodynamic limit, including the occurrence of a phase transition, using topological arguments only. Our approach relies on Morse theory, through the determination of the critical points of the potential energy, which is the proper Morse function. Our main finding is that, in the context of the classical models studied, the Euler characteristic χ ( E ) embeds the necessary features for a correct description of several magnetic thermodynamic quantities of the systems, such as the magnetization, correlation function, susceptibility, and critical temperature. Despite the classical nature of the models, such quantities are those that do not violate the laws of thermodynamics (with the proviso that van der Waals loop states are mean field (MF) artifacts). We also discuss the subtle connection between our approach using the Euler entropy, defined by the logarithm of the modulus of χ ( E ) per site, and that using the Boltzmann microcanonical entropy. Moreover, the results suggest that the loss of regularity in the Morse function is associated with the occurrence of unstable and metastable thermodynamic solutions in the MF case. The reliability of our approach is tested in two exactly soluble systems: the infinite-range and the one-dimensional short-range XY models in the presence of a magnetic field. In particular, we confirm that the topological hypothesis holds for both the infinite-range ( T c ≠ 0 ) and the short-range ( T c = 0) XY models. Further studies are very desirable in order to clarify the extension of the validity of our proposal.

DOI
10.1088/1742-5468/2017/1/013202

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Abstract We propose a topological approach suitable to establish a connection between thermodynamics and topology in the microcanonical ensemble. Indeed, we report on results that point to the possibility of describing interacting classical spin systems in the thermodynamic limit, including the occurrence of a phase transition, using topological arguments only. Our approach relies on Morse theory, through the determination of the critical points of the potential energy, which is the proper Morse function. Our main finding is that, in the context of the classical models studied, the Euler characteristic χ ( E ) embeds the necessary features for a correct description of several magnetic thermodynamic quantities of the systems, such as the magnetization, correlation function, susceptibility, and critical temperature. Despite the classical nature of the models, such quantities are those that do not violate the laws of thermodynamics (with the proviso that van der Waals loop states are mean field (MF) artifacts). We also discuss the subtle connection between our approach using the Euler entropy, defined by the logarithm of the modulus of χ ( E ) per site, and that using the Boltzmann microcanonical entropy. Moreover, the results suggest that the loss of regularity in the Morse function is associated with the occurrence of unstable and metastable thermodynamic solutions in the MF case. The reliability of our approach is tested in two exactly soluble systems: the infinite-range and the one-dimensional short-range XY models in the presence of a magnetic field. In particular, we confirm that the topological hypothesis holds for both the infinite-range ( T c ≠ 0 ) and the short-range ( T c = 0) XY models. Further studies are very desirable in order to clarify the extension of the validity of our proposal.
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The basic quantity for the description of the statistical properties of physical systems is the density of states or equivalently the microcanonical entropy. Macroscopic quantities of a system in equilibrium can be computed directly from the entropy. Response functions such as the susceptibility are for example related to the curvature of the entropy surface. Interestingly, physical quantities in the microcanonical ensemble show characteristic properties of phase transitions already in finite systems. In this paper we investigate these characteristics for finite Ising systems. The singularities in microcanonical quantities which announce a continuous phase transition in the infinite system are characterised by classical critical exponents. Estimates of the non-classical exponents which emerge only in the thermodynamic limit can nevertheless be obtained by analyzing effective exponents or by applying a microcanonical finite-size scaling theory. This is explicitly demonstrated for two- and three-dimensional Ising systems.
The standard Theory of Critical Phenomena within Boltzmann-Gibbs statistical mechanics is known to successfully predict, at any temperature differing from a continuous-phase-transition critical one, the (finite) values for thermodynamically relevant quantities such as isothermal magnetic susceptibility, specific heat, correlation length, Grüneisen parameter, and similar ones. However, at the precise critical point, empirically unreachable infinities emerge within that approach at the N→∞ thermodynamical limit. Such divergences, although mathematically correct, may be seen as poorly informative ones. Indeed, they make no distinction at all between say the Ising, XY, Heisenberg, and other models. Moreover, for say the XY model, they make no distinction whether the spins are, for instance, 1/2, 1 or 3/2, or whether the interactions are say first-neighbor or first-and-second-neighbor ones. The introduction of nonadditive entropic functionals within a consistently generalized statistical mechanics substantially improves the situation, i.e., it regularizes the theory providing informative finite values instead of mere infinities. This undoubtedly enriching fact is illustrated [Soares et al., Phys. Rev. B 111, L060409 (2025)] for the Grüneisen parameter at the zero-temperature quantum critical point of a spin-1/2 ferromagnetic Ising chain in the presence of a transverse magnetic field, by introducing the nonadditive entropic functional Sq with the unique value q=q⋆≡37-6=0.0828…, which precisely guarantees the thermodynamical extensivity of the entropy as mandated by the preservation of the Legendre-transform structure of classical thermodynamics.
We argue that the phase transition in the mean-field XY\mathrm{XY}XY model is related to a particular change in the topology of its configuration space. The nature of this topological change can be discussed on the basis of elementary Morse theory using the potential energy per particle VVV as a Morse function. The value of VVV where such a topological change occurs equals the thermodynamic value of VVV at the phase transition and the number of (Morse) critical points grows very fast with the number of particles NNN. Furthermore, as in statistical mechanics, the way the thermodynamic limit is taken is crucial in topology.
The basic quantity for the description of the statistical properties of physical systems is the density of states or, equivalently, the microcanonical entropy. Macroscopic quantities of a system in equilibrium can be computed directly from the entropy. Response functions such as the susceptibility are related, for example, to the curvature of the entropy surface. Interestingly, physical quantities in the microcanonical ensemble show characteristic properties of phase transitions in finite systems. In this article we investigate these characteristics for finite Ising systems. The singularities in microcanonical quantities, which signal a continuous phase transition in infinite systems, are characterized by classical critical exponents. Estimates of the non-classical exponents which emerge only in the thermodynamic limit can nevertheless be obtained by analysing effective exponents or by applying a microcanonical finite-size scaling theory. This is explicitly demonstrated for two- and three-dimensional Ising systems.
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.