Kosterlitz-Thouless-Halperin-Nelson-Young Research Articles

Disordering complexion transition of grain boundaries in bcc metals: Insights from atomistic simulations

Complexion transitions (CTs) of grain boundaries (GBs) have been a subject of extensive discussions in the last years, but many aspects of this phenomenon are still unclear. Here we studied temperature-induced disordering transitions of GBs in several body-centered cubic metals by means of classical atomistic simulations. Our study shows that gradual heating from room temperature to the melting temperature (Tm) leads to continuous disordering of the GB structure due to spontaneous formation of point defects in all studied metals. This disordering is accompanied by two CTs and exhibits analogies to transitions described by the Berezinskii–Kosterlitz–Thouless–Halperin–Nelson–Young theory. The first CT occurs at temperatures of about 0.7Tm and is characterized by significant changes of mechanical and kinetic properties. The second CT at about 0.9Tm is a premelting transition when the GB order parameter becomes zero.

Solid-to-molecular-orientational-hexatic melting induced by local environment determined defect proliferations

Two-dimensional (2D) melting is a fundamental research topic in condensed matter physics, which can also provide guidance on fabricating new functional materials. Nevertheless, our understanding of 2D melting is still far from being complete due to existence of possible complicate transition mechanisms and absence of effective analysis methods. Here, using Monte Carlo simulations, we investigate 2D melting of 60° rhombs which melt from two different surface-fully-coverable crystals, a complex hexagonal crystal (cHX) whose primitive cell contains three rhombs, and a simple rhombic crystal (RB) whose primitive cell contains one rhomb. The melting of both crystals shows a sequence of solid, hexatic in molecular orientation (Hmo), and isotropic phases which obey the Berezinskii–Kosterlitz–Thouless–Halperin–Nelson–Young (BKTHNY) theory. However, local polymorphic configuration (LPC) based analysis reveals different melting mechanisms: the cHX–Hmo transition is driven by the proliferation of point-like defects during which defect-associated LPCs are generated sequentially, whereas the RB–Hmo transition is driven by line defects where defect-associated LPCs are generated simultaneously. These differences result in the observed different solid–Hmo transition points which are ϕ A = 0.812 for the cHX–Hmo and ϕ A = 0.828 for the RB–Hmo. Our work will shed light on the initial-crystal-dependence of 2D melting behavior.

Role of topological defects in the two-stage melting and elastic behavior of active Brownian particles

We find that crystalline states of repulsive active Brownian particles at high activity melt into a hexatic state but this transition is not driven by an unbinding of bound dislocation pairs as suggested by the Kosterlitz-Thouless-Halperin-Nelson-Young (KTHNY) theory. Upon reducing the density, the crystalline state melts into a high-density hexatic state devoid of any defects. Decreasing the density further, the dislocations proliferate and introduce plasticity in the system, nevertheless maintaining the hexatic state, but eventually melting into a fluid state. Remarkably, the elastic constants of active solids are equal to those of their passive counterparts, as the swim contribution to the stress tensor is negligible in the solid state. The sole effect of activity is that the stable solid regime shifts to higher densities. Furthermore, discontinuities in the elastic constants as a function of density correspond to changes in the defect concentrations rather than to the solid-hexatic transition.

Accurate determination of the translational correlation function of two-dimensional solids.

The identification of the different phases of a two-dimensional (2D) system, which might be solid, hexatic, or liquid, requires the accurate determination of the correlation function of the translational and bond-orientational order parameters. According to the Kosterlitz-Thouless-Halperin-Nelson-Young (KTHNY) theory, in the solid phase the translational correlation function decays algebraically, as a consequence of the Mermin-Wagner long-wavelength fluctuations. However, recent results have shown an exponential-like decay. By revisiting different definitions of the translational correlation function commonly used in the literature, here we clarify that the observed exponential-like decay in the solid phase results from an inaccurate determination of the symmetry axis of the solid; the expected power-law behavior is recovered when the symmetry axis is properly identified. We show that, contrary to the common assumption, the symmetry axis of a 2D solid is not fixed by the direction of its global bond-orientational parameter, and we introduce an approach allowing one to determine the symmetry axis from a real space analysis of the sample.

Thermally Driven Order-Disorder Transition in Two-Dimensional Soft Cellular Systems.

Many systems, including biological tissues and foams, are made of highly packed units having high deformability but low compressibility. At two dimensions, these systems offer natural tesselations of a plane with fixed density, in which transitions from ordered to disordered patterns are often observed, in both directions. Using a modified cellular Potts model algorithm that allows rapid thermalization of extensive systems, we numerically explore the order-disorder transition of monodisperse, two-dimensional cellular systems driven by thermal agitation. We show that the transition follows most of the predictions of Kosterlitz-Thouless-Halperin-Nelson-Young (KTHNY) theory developed for melting of 2D solids, extending the validity of this theory to systems with many-body interactions. In particular, we show the existence of an intermediate hexatic phase, which preserves the orientational order of the regular hexagonal tiling but loses its positional order. In addition to shedding light on the structural changes observed in experimental systems, our study shows that soft cellular systems offer macroscopic systems in which the KTHNY melting scenario can be explored, in the continuation of Bragg's experiments on bubble rafts.

The phase diagram and melting scenarios of two-dimensional Hertzian spheres

ABSTRACTWe present computer simulations of a system of purely repulsive soft colloidal particles interacting via the Hertz potential and constrained to a two-dimensional plane. This potential describes the elastic interaction of weakly deformable bodies and can be a reliable model for a qualitative description of behaviour of soft macromolecules, such as globular micelles and star polymers. We have found a large number of ordered phases, including dodecagonal quasicrystal, and analysed the melting scenarios of low-density triangle and square phases. It is interesting that depending on the position on the phase diagram, the system can melt both through the first-order transition and in accordance with the Berezinskii–Kosterlitz–Thouless–Halperin–Nelson–Young scenario (two continuous transitions with an intermediate hexatic phase) as well as according to recently proposed two-stage melting with the first-order hexatic–isotropic liquid transition and continuous solid–hexatic transition. We have also demonstrated the possibility of a tricritical point on the melting line and have found the line of a water-like density anomaly on the phase diagram.

Berezinskii–Kosterlitz–Thouless transition and two-dimensional melting**This review is an extended version of the report “Old and new in the physics of phase transitions” presented at the scientific session of the Physical Sciences Division of the Russian Academy of Sciences on 21 December 2016 (see Phys. Usp. 60 948–957 (2017); Usp. Fiz. Nauk 187 1021 (2017)). (Editor’s note.)

The main aspects of the theory of phase transitions in two-dimensional degenerate systems (Berezinskii–Kosterlitz–Thouless, or BKT, transitions) are reviewed in detail, including the transition mechanism, the renormalization group as a tool for describing the transition, and how the transition scenario can possibly depend on the core energy of topological defects (in particular, in thin superconducting films). Various melting scenarios in two-dimensional systems are analyzed, and the current status of actual experiments and computer simulations in the field is examined. Whereas in three dimensions melting always occurs as a single first-order transition, in two dimensions, as shown by Halperin, Nelson, and Young, melting via two continuous BKT transitions with an intermediate hexatic phase characterized by quasi-long-range orientational order is possible. But there is also a possibility for a first-order phase transition to occur. Recently, one further melting scenario, different from that occurring in the Berezinskii–Kosterlitz–Thouless–Halperin–Nelson–Young theory, has been proposed, according to which a solid can melt in two stages: a continuous BKT-type solid–hexatic transition and then a first-order hexatic-phase–isotropic-liquid phase transition. Particular attention is given to the melting scenario as a function of the potential shape and to the random pinning effect on two-dimensional melting. In particular, it is shown that random pinning can alter the melting scenario fundamentally in the case of a first-order transition. Also considered is the melting of systems with potentials having a negative curvature in the repulsion region–potentials that are successfully used in describing the anomalous properties of water in two dimensions.

Random pinning elucidates the nature of melting transition in two-dimensional core-softened potential system

Despite about forty years of investigations, the nature of the melting transition in two dimensions is not completely clear. In the framework of the most popular Berezinskii–Kosterlitz–Thouless–Halperin–Nelson–Young (BKTHNY) theory, 2D systems melt through two continuous Berezinskii–Kosterlitz–Thouless (BKT) transitions with intermediate hexatic phase. The conventional first-order transition is also possible. On the other hand, recently on the basis of computer simulations the new melting scenario was proposed with continuous BKT type solid–hexatic transition and first order hexatic–liquid transition. However, in the simulations the hexatic phase is extremely narrow that makes its study difficult. In the present paper, we propose to apply the random pinning to investigate the hexatic phase in more detail. The results of molecular dynamics simulations of two dimensional system having core-softened potentials with narrow repulsive step which is similar to the soft disk system are outlined. The system has a small fraction of pinned particles giving quenched disorder. Random pinning widens the hexatic phase without changing the melting scenario and gives the possibility to study the behavior of the diffusivity and order parameters in the vicinity of the melting transition and inside the hexatic phase.

Renormalization group study of the melting of a two-dimensional system of collapsing hard disks

We consider the melting of a two-dimensional system of collapsing hard disks (a system with a hard-disk potential to which a repulsive step is added) for different values of the repulsive-step width. We calculate the system phase diagram by the method of the density functional in crystallization theory using equations of the Berezinskii–Kosterlitz–Thouless–Halperin–Nelson–Young theory to determine the lines of stability with respect to the dissociation of dislocation pairs, which corresponds to the continuous transition from the solid to the hexatic phase. We show that the crystal phase can melt via a continuous transition at low densities (the transition to the hexatic phase) with a subsequent transition from the hexatic phase to the isotropic liquid and via a first-order transition. Using the solution of renormalization group equations with the presence of singular defects (dislocations) in the system taken into account, we consider the influence of the renormalization of the elastic moduli on the form of the phase diagram.

Advances in Soft Functional Materials Research

Advances in Soft Functional Materials Research

Grain-boundary-induced melting in quenched polycrystalline monolayers.

Melting in two dimensions can successfully be explained with the Kosterlitz-Thouless-Halperin-Nelson-Young (KTHNY) scenario which describes the formation of the high-symmetry phase with the thermal activation of topological defects within an (ideally) infinite monodomain. With all state variables being well defined, it should hold also as freezing scenario where oppositely charged topological defects annihilate. The Kibble-Zurek mechanism, on the other hand, shows that spontaneous symmetry breaking alongside a continuous phase transition cannot support an infinite monodomain but leads to polycrystallinity. For any nonzero cooling rate, critical fluctuations will be frozen out in the vicinity of the transition temperature. This leads to domains with different director of the broken symmetry, separated by a defect structure, e.g., grain boundaries in crystalline systems. After instantaneously quenching a colloidal monolayer from a polycrystalline to the isotropic fluid state, we show that such grain boundaries increase the probability for the formation of dislocations. In addition, we determine the temporal decay of defect core energies during the first few Brownian times after the quench. Despite the fact that the KTHNY scenario describes a continuous phase transition and phase equilibrium does not exist, melting in polycrystalline samples starts at grain boundaries similar to first-order phase transitions.

Random pinning changes the melting scenario of a two-dimensional core-softened potential system.

In experiments two-dimensional systems are realized mainly on solid substrates, which introduce quenched disorder due to some inherent defects. The defects of substrates influence the melting scenario of the systems and have to be taken into account in the interpretation of experimental results. We present the results of molecular dynamics simulations of a two-dimensional system with a core-softened potential in which a small fraction of the particles is pinned, inducing quenched disorder. Ppotentials of this type are widely used for the qualitative description of systems with waterlike anomalies. In our previous publications it was shown that the system demonstrates an anomalous melting scenario: at low densities the system melts through two continuous transitions in accordance with the Kosterlitz-Thouless-Halperin-Nelson-Young (KTHNY) theory with an intermediate hexatic phase, while at high densities the conventional first-order melting transition takes place. We find that the well-known disorder-induced widening of the hexatic phase occurs at low densities, while in the high-density part of the phase diagram random pinning transforms the first-order melting into two transitions: a continuous KTHNY-like solid-hexatic transition and a first-order hexatic-isotropic liquid transition.

Kibble–Zurek mechanism in colloidal monolayers

The Kibble-Zurek mechanism describes the evolution of topological defect structures like domain walls, strings, and monopoles when a system is driven through a second-order phase transition. The model is used on very different scales like the Higgs field in the early universe or quantum fluids in condensed matter systems. A defect structure naturally arises during cooling if separated regions are too far apart to communicate (e.g., about their orientation or phase) due to finite signal velocity. This lack of causality results in separated domains with different (degenerated) locally broken symmetry. Within this picture, we investigate the nonequilibrium dynamics in a condensed matter analog, a 2D ensemble of colloidal particles. In equilibrium, it obeys the so-called Kosterlitz-Thouless-Halperin-Nelson-Young (KTHNY) melting scenario with continuous (second order-like) phase transitions. The ensemble is exposed to a set of finite cooling rates covering roughly three orders of magnitude. Along this process, we analyze the defect and domain structure quantitatively via video microscopy and determine the scaling of the corresponding length scales as a function of the cooling rate. We indeed observe the scaling predicted by the Kibble-Zurek mechanism for the KTHNY universality class.

Phase diagram of the system with the repulsive shoulder potential in two dimensions: Density functional approach

In the framework of the density functional theory of freezing proposed in our previous works, we calculate the phase diagram of two-dimensional system of particles interacting through the repulsive shoulder potential. This potential consists of the hard core and repulsive shoulder of the larger radius. It is shown that at low densities the system melts through the continuous transition in accordance with the Kosterlitz–Thouless–Halperin–Nelson–Young (KTHNY) scenario, while at high densities the conventional first order transition takes place.

Two-dimensional melting: from liquid-hexatic coexistence to continuous transitions.

The phase diagram of two-dimensional continuous particle systems is studied using the event-chain Monte Carlo algorithm. For soft disks with repulsive power-law interactions ∝r^{-n} with n≳6, the recently established hard-disk melting scenario (n→∞) holds: a first-order liquid-hexatic and a continuous hexatic-solid transition are identified. Close to n=6, the coexisting liquid exhibits very long orientational correlations, and positional correlations in the hexatic are extremely short. For n≲6, the liquid-hexatic transition is continuous, with correlations consistent with the Kosterlitz-Thouless-Halperin-Nelson-Young (KTHNY) scenario. To illustrate the generality of these results, we demonstrate that Yukawa particles likewise may follow either the KTHNY or the hard-disk melting scenario, depending on the Debye-Hückel screening length as well as on the temperature.

Melting of Wigner Crystal on Helium in Quasi-One-Dimensional Geometry

We discuss melting of a Wigner crystal formed on a free surface of superfluid \(^4\)He, in quasi-one-dimensional (Q1D) channels of width between 5 and 15 \(\upmu \)m. We reexamine our previous transport data (Ikegami et al. in Phys Rev B 82:201104(R), 2010), in particular, by estimating the number of electrons across the channel in a more accurate way with the aid of numerical calculations of distributions of the electrons in the channels. The results of reexamination indicate more convincingly that the melting of the Wigner crystal in the Q1D geometry is understood by the finite size effect on the Kosterlitz–Thouless–Halperin–Nelson–Young melting process. We also present technical details of the transport measurements of the electrons in a Q1D geometry, including a fabrication method of devices used for the transport measurements, numerical simulations of response of the devices, and a procedure for analyzing transport data.

Melting Scenario of the Two-Dimensional Core-Softened System: First-Order or Continuous Transition?

We present a computer simulation study of the phase behavior of two-dimensional classical particles repelling each other through an isotropic core-softened potential. As in the analogous three dimensional case, a reentrant-melting transition occurs upon compression for not too high pressures. However, in two dimensions in the low density part of the phase diagram melting is a continuous two-stage transition, with an intermediate hexatic phase. All available evidence supports the Kosterlitz-Thouless-Halperin-Nelson-Young (KTHNY) scenario for this melting transition. On the other hand, at high density part of the phase diagram one first-order transition takes place. We expect that such a phenomenology can be checked in confined monolayers of charge-stabilized colloids with a softened core and water confined between two hydrophobic plates.

Melting in two-dimensional Yukawa systems: A Brownian dynamics simulation

We studied the melting behavior of two-dimensional colloidal crystals with a Yukawa pair potential by Brownian dynamics simulations. The melting follows the Kosterlitz-Thouless-Halperin-Nelson-Young (KTHNY) scenario with two continuous phase transitions and a middle hexatic phase. The two phase-transition points were accurately identified from the divergence of the translational and orientational susceptibilities. Configurational temperatures were employed to monitor the equilibrium of the overdamped system and the strongest temperature fluctuation was observed in the hexatic phase. The inherent structure obtained by rapid quenching exhibits three different behaviors in the solid, hexatic, and liquid phases. The measured core energy of the free dislocations, E(c) = 7.81 ± 0.91 k(B)T, is larger than the critical value of 2.84 k(B)T, which consistently supports the KTHNY melting scenario.

Melting of 2D liquid crystal colloidal structure

Using video microscopy, we investigated melting of a two-dimensional colloidal system, formed by glycerol droplets at the free surface of a nematic liquid crystalline layer. Analyzing different structure correlation functions, we conclude that melting occurs through an intermediate hexatic phase, as predicted by the KosterlitzThouless-Halperin-Nelson-Young(KTHNY) theory. However, the temperature range of the intermediate phase is rather narrow, . 1 C, and the characteristic critical power law decays of the correlation functions are not fully developed. We conclude that the melting of our 2D systems qualitatively occurs according to KTHNY, although quantitative details of the transition scenario may partly depend on the details of interparticle interaction.

10.1007/s11447-008-2018-8

Highly ordered three-dimensional dust structures are created in a striated glow discharge, and their horizontal cross-sectional images are analyzed. Calculated correlation functions, local correlation parameters, and corresponding approximations are used to classify the state of a structure according to the Kosterlitz-Thouless-Halperin-Nelson-Young (KTHNY) two-dimensional melting theory and a phenomenological approach. An orientational map based on an orientational parameter is proposed to expose domains in a cross section of a structure. It is shown that a plasma crystal is a polycrystal consisting of hexagonal domains (crystallites). Thermophoretic forces are used to create corners of various angles in the perimeter of the structure. Transition between hexagonal and square cell shapes is observed.