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Numerical simulations of a two-dimensional lattice grain boundary model

A. Jaster, H. H. Hahn

Published Jan 1, 1997• 3 citations
OpenAlex

Abstract

We present detailed Monte Carlo results for a two-dimensional grain boundary model on a lattice. The effective Hamiltonian of the system results from the microscopic interaction of grains with orientations described by spins of unit length, and leads to a nearest-neighbour interaction proportional to the absolute value of the angle between the grains. Our analysis of the correlation length ξ and susceptibility χ in the high-temperature phase favour a Kosterlitz-Thouless-like (KT) singularity over a second-order phase transition. Unconstrained KT fits of χ and ξ confirm the predicted value for the critical exponent ν, while the values of η deviate from the theoretical prediction. Additionally we apply finite-size scaling theory and investigate the question of multiplicative logarithmic corrections to a KT transition. As for the critical exponents our results are similar to data obtained from the XY model, so that both models probably lie in the same universality class. 1

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The two-dimensional spin-1/2 XY model is investigated via an extensive quantum Monte Carlo simulation on square lattices as large as 128\ifmmode\times\else\texttimes\fi{}128. The transverse susceptibility and correlation length show precise thermodynamic scaling behaviors of a phase transition of the Kosterlitz-Thouless type at ${\mathit{kT}}_{\mathit{c}}$/J=0.353(3). The correlation functions near the transition point exhibit a universal scaling behavior. Various critical exponents are determined and our results demonstrate that the universality class of the two-dimensional quantum system with continuous symmetry is the same as its classical analog. The specific heat exhibits a finite peak around kT/J=0.45, decreases very rapidly near ${\mathit{T}}_{\mathit{c}}$, and falls off as ${\mathit{T}}^{2}$ near T=0, validating the spin-wave treatment. The ground-state energy is -0.5543(1)J per spin.

Physical review. B, Condensed matter•Jan 1, 1992•73 citations
We present detailed Monte Carlo results for a two-dimensional grain boundary model on a lattice. The effective Hamiltonian of the system results from the microscopic interaction of grains with orientations described by spins of unit length, and leads to a nearest-neighbour interaction proportional to the absolute value of the angle between the grains. Our analysis of the correlation length ξ and susceptibility χ in the high-temperature phase favour a Kosterlitz-Thouless-like (KT) singularity over a second-order phase transition. Unconstrained KT fits of χ and ξ confirm the predicted value for the critical exponent ν, while the values of η deviate from the theoretical prediction. Additionally we apply finite-size scaling theory and investigate the question of multiplicative logarithmic corrections to a KT transition. As for the critical exponents our results are similar to data obtained from the XY model, so that both models probably lie in the same universality class. 1
We present detailed Monte Carlo results for the susceptibility \ensuremath{\chi}, correlation length \ensuremath{\xi}, and specific heat Cv{\mathit{C}}_{\mathit{v}}Cv​ for the XY model. The simulations are done on 642{64}^{2}642, 1282{128}^{2}1282, 2562{256}^{2}2562, and 5122{512}^{2}5122 lattices over the temperature range 0.98\ensuremath{\le}T\ensuremath{\le}1.43 corresponding to 270. Fits to \ensuremath{\chi} and \ensuremath{\xi} data favor a Kosterlitz-Thouless (KT) singularity over a second-order transition; however, unconstrained four-parameter KT fits do not confirm the predicted values \ensuremath{\nu}=0.5 and \ensuremath{\eta}=0.25. Our best estimate, Tc{\mathit{T}}_{\mathit{c}}Tc​=0.894(5), is obtained using KT fits with \ensuremath{\nu} fixed at 0.5. The exponent \ensuremath{\eta} is calculated as a function of temperature in the spin-wave phase using Monte Carlo renormalization-group and finite-size-scaling methods. Both methods give consistent results and we find \ensuremath{\eta}\ensuremath{\approxeq}0.235 at T=0.894. We also present results for the behavior of vortex density across the transition and exhibit how the dilute-gas approximation breaks down.
We study the classical XY (plane rotator) model at the Kosterlitz–Thouless phase transition. We simulate the model using the single-cluster algorithm on square lattices of a linear size up to L = 2048. We derive the finite-size behaviour of the second moment correlation length over the lattice size ξ 2nd / L at the transition temperature. This new prediction and the analogous one for the helicity modulus ϒ are confronted with our Monte Carlo data. This way β KT = 1.1199 is confirmed as inverse transition temperature. Finally, we address the puzzle of logarithmic corrections of the magnetic susceptibility χ at the transition temperature.
We study the phase transition of thin films in the three-dimensional XY universality class. To this end, we perform a Monte Carlo study of the improved two-component ϕ 4 model, the improved dynamically diluted XY model and the standard XY model on the simple cubic lattice. We study films of a thickness up to L 0 = 32 lattice spacings. In the short direction of the lattice, free boundary conditions are employed. Using a finite size scaling (FSS) method, proposed recently, we determine the transition temperature with high accuracy. The effectively two-dimensional finite size scaling behaviour of the Binder cumulant U 4 , the second-moment correlation length over the lattice size ξ 2nd / L , the ratio of the partition functions with anti-periodic and periodic boundary conditions Z a / Z p and the helicity modulus ϒ clearly confirm the Kosterlitz–Thouless nature of the transition. We analyse the scaling of the transition temperature with the thickness L 0 of the film. We compute the universal ratio of the thickness of the film L 0 and the transverse correlation length ξ T in the three-dimensional thermodynamic limit at the Kosterlitz–Thouless transition temperature of a film of thickness L 0 : [ L 0,KT /ξ T ] * = 1.595(7). This results can be compared with experimental results on thin films of 4 He near the λ-transition.
Using two sets of high-precision Monte Carlo data for the two-dimensional XY model in the Villain formulation on square L\ifmmode\times\else\texttimes\fi{}L lattices, the scaling behavior of the susceptibility \ensuremath{\chi} and correlation length \ensuremath{\xi} at the Kosterlitz-Thouless phase transition is analyzed with emphasis on multiplicative logarithmic corrections (ln L${)}^{\mathrm{\ensuremath{-}}2\mathrm{r}}$ in the finite-size scaling region and (ln \ensuremath{\xi}${)}^{\mathrm{\ensuremath{-}}2\mathrm{r}}$ in the high-temperature phase near criticality, respectively. By analyzing the susceptibility at criticality on lattices of size up to 5122{512}^{2}5122 we obtain r=-0.0270(10), in agreement with recent work of Kenna and Irving on the finite-size scaling of Lee-Yang zeros in the cosine formulation of the XY model. By studying susceptibilities and correlation lengths up to \ensuremath{\xi}\ensuremath{\approx}140 in the high-temperature phase, however, we arrive at quite a different estimate of r=0.0560(17), which is in good agreement with recent analyses of thermodynamic Monte Carlo data and high-temperature series expansions of the cosine formulation.
A two-dimensional triangular Ising lattice with the nearest-neighbor antiferromagnetic interaction J 1 and the next-nearest-neighbor ferromagnetic interaction - J 2 is studied by the Monte Carlo simulation. It is shown that the system with a finite J 2 undergoes the successive phase transition, paramagnetic→Kosterlitz-Thouless (KT)-like→ferrimagnetic phases, as temperature decreases. The sub-lattice switching phenomenon observed in our previous work is shown to be an intrinsic property inherent to the present system which has an XY character. The marginal exponent of the order-parameter correlation function at the KT-like transition point is seen to increase from 1/4 as the ratio J 2 / J 1 decreases, namely, it reveals a deviation from the universal behavior of a genuine XY model.
The two-dimensional spin-1/2 XY model is investigated via an extensive quantum Monte Carlo simulation on square lattices as large as 128\ifmmode\times\else\texttimes\fi{}128. The transverse susceptibility and correlation length show precise thermodynamic scaling behaviors of a phase transition of the Kosterlitz-Thouless type at kTc{\mathit{kT}}_{\mathit{c}}kTc​/J=0.353(3). The correlation functions near the transition point exhibit a universal scaling behavior. Various critical exponents are determined and our results demonstrate that the universality class of the two-dimensional quantum system with continuous symmetry is the same as its classical analog. The specific heat exhibits a finite peak around kT/J=0.45, decreases very rapidly near Tc{\mathit{T}}_{\mathit{c}}Tc​, and falls off as T2{\mathit{T}}^{2}T2 near T=0, validating the spin-wave treatment. The ground-state energy is -0.5543(1)J per spin.