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Hai-Yao Deng

Publications and source records attributed to Hai-Yao Deng.

At least 19 recordsLinked to original sources
arXiv2025

Emergent facilitation by random constraints in a facilitated random walk model of glass

The physics of glass has been a significant topic of interest for decades. Dynamical facilitation is widely believed to be an important characteristic of glassy dynamics, but the precise mechanism is still under debate. We propose a lattice model of glass called the facilitated random walk (FRW). Each particle performs continuous time random walk in the presence of its own random local kinetic constraints. The particles do not interact energetically. Instead, they interact kinetically with a hopping rate resampling rule under which motions of a particle can randomly perturb the local kinetic constraints of other particles. This dynamic interaction is reversible, following a rate restoration rule. A step-by-step reversal of the particle motions exactly restore the previous constraints, modeling randomness quenched in the configuration space of glass. The model exhibits stretched exponential relaxation and dynamical heterogeneity typical of glasses. Despite the lack of explicit facilitation rule, the FRW shows facilitation behaviors closely analogous to those of the kinetically constrained models (KCM). The FRW is a coarse-grained version of the distinguishable particle lattice model (DPLM) and this exemplifies that compatible defect and atomistic models can complement each other on the study of glass.

cond-mat.stat-mech↗
arXiv2025

Penetration of surface effects on structural relaxation and particle hops in glassy films

A free surface induces enhanced dynamics in glass formers. We study the dynamical enhancement of glassy films with a distinguishable-particle lattice model of glass free of elastic effects. We demonstrate that the thickness of the surface mobile layer depends on temperature differently under different definitions, although all are based on local structure relaxation rate. The rate can be fitted to a double exponential form with an exponential-of-power-law tail. Our approach and results exclude elasticity as the unique mechanism for the tail. Layer-resolved particle hopping rate, potentially a key measure for activated hopping, is also studied but it exhibits much shallower surface effects.

cond-mat.soft↗
arXiv2025

Distinguishable-particle Glassy Crystal: the simplest molecular model of glass

The nature of glassy dynamics and the glass transition are long-standing problems under active debate. In the presence of a structural disorder widely believed to be an essential characteristic of structural glass, identifying and understanding key dynamical behaviors are very challenging. In this work, we demonstrate that an energetic disorder, which usually results from a structural disorder, is instead a more essential feature of glass. Specifically, we develop a distinguishable-particle glassy crystal (DPGC) in which particles are ordered in a face-centered cubic lattice and follow particle-dependent random interactions, leading to an energetic disorder in the particle configuration space. Molecular dynamics simulations in the presence of vacancy-induced particle diffusion show typical glassy behaviors. A unique feature of this molecular model is the knowledge of the complete set of inherent structures with easily calculable free energies, implying a well-understood potential energy landscape.

cond-mat.stat-mech↗
arXiv2024

Surface mobility gradient and emergent facilitation in glassy films

Confining glassy polymer into films can substantially modify their local and film-averaged properties. We present a lattice model of film geometry with void-mediated facilitation behaviors but free from any elasticity effect. We analyze the spatially varying viscosity to delineate the transport property of glassy films. The film mobility measurements reported by [Yang et. al., Science, 2010, 328, 1676] are successfully reproduced. The flow exhibits a crossover from simple viscous flow to a surface-dominated regime as temperature decreases. The propagation of a highly mobile front induced by the free surface is visualized in real space. Our approach provides a microscopic treatment of the observed glassy phenomena.

cond-mat.soft↗
arXiv2024

The distinguishable-particle lattice model of glasses in three dimensions

The nature of glassy states in realistic finite dimensions is still under fierce debate. Lattice models can offer valuable insights and facilitate deeper theoretical understanding. Recently, a disordered-interacting lattice model with distinguishable particles in two dimensions (2D) has been shown to produce a wide range of dynamical properties of structural glasses, including the slow and heterogeneous characteristics of the glassy dynamics, various fragility behaviors of glasses, and so on. These findings support the usefulness of this model for modeling structural glasses. An important question is whether such properties still hold in the more realistic three dimensions. In this study, we aim to extend the distinguishable-particle lattice model (DPLM) to three dimensions (3D) and explore the corresponding glassy dynamics. Through extensive kinetic Monte Carlo simulations, we found that the 3D DPLM exhibits many typical glassy behaviors, such as plateaus in the mean square displacement of particles and the self-intermediate scattering function, dynamic heterogeneity, variability of glass fragilities, and so on, validating the effectiveness of the DPLM in a broader realistic setting. The observed glassy behaviors of the 3D DPLM appear similar to those of its 2D counterpart, in accordance with recent findings in molecular models of glasses. We further investigate the role of void-induced motions in dynamical relaxations and discuss their relation to dynamic facilitation. As lattice models tend to keep the minimal but important modeling elements, they are typically much more amenable to analysis. Therefore, we envisage that the DPLM will benefit future theoretical developments, such as the configuration tree theory, towards a more comprehensive understanding of structural glasses.

cond-mat.soft↗
arXiv2023

Kauzmann Paradox: a crossover due to diminishing local excitations

The configurational entropy of supercooled liquids extrapolates to zero at the Kauzmann temperature, causing a crisis called the Kauzmann paradox. Here, using a class of multicomponent lattice glass models, we study a resolution of the paradox characterized by a sudden but smooth turn in the entropy as temperature goes sufficiently low. A scalar variant of the models reproduces the Kauzmann paradox with thermodynamic properties at very low temperatures dominated by correlations. An exactly solvable vector variant without correlation illustrates that a sudden entropy turn occurs when discrete local excitations are largely suppressed. Despite being disordered and infinitely degenerate, the ground states have zero entropy per particle.

cond-mat.stat-mech↗
arXiv2023

Towards Relating Fragile-To-Strong Transition to Fragile Glass

Glass formers are in general classified as strong or fragile depending on whether their relaxation rates follow Arrhenius or super-Arrhenius temperature dependence. There are however notable exceptions such as water, which exhibit a fragile-to-strong (FTS) transition and behave as fragile and strong respectively at high and low temperatures. In this work, the FTS transition is studied using a distinguishable-particle lattice model previously demonstrated to be capable of simulating both strong and fragile glasses [Phys. Rev. Lett. 125, 265703 (2020)]. Starting with a bimodal pair-interaction distribution appropriate for fragile glasses, we show that by narrowing down the energy dispersion in the low-energy component of the distribution, a FTS transition is observed. The transition occurs at a temperature at which the stretching exponent of the relaxation is minimized, in agreement with previous molecular dynamics simulations.

cond-mat.soft↗
arXiv2022

Diffusion coefficient power laws and defect-driven glassy dynamics in swap acceleration

Particle swaps can drastically accelerate dynamics in glass. The mechanism is expected to be vital for a fundamental understanding of glassy dynamics. To extract defining features, we propose a partial swappability with a fraction {ϕ_s} of swap-initiating particles, which can only swap locally with each other or with regular particles. We focus on the swap-dominating regime. At all temperatures studied, particle diffusion coefficients scale with {ϕ_s} in unexpected power laws with temperature-dependent exponents, consistent with the kinetic picture of glass transition. At small {ϕ_s}, swap-initiators, becoming defect particles, induce remarkably typical glassy dynamics of regular particles. This supports defect models of glass.

cond-mat.dis-nn↗
arXiv2022

Emergence of two-level systems in glass formers: a kinetic Monte Carlo study

Using a distinguishable-particle lattice model based on void-induced dynamics, we successfully reproduce the well-known linear relation between heat capacity and temperature at very low temperatures. The heat capacity is dominated by two-level systems formed due to the strong localization of voids to two neighboring sites, and can be exactly calculated in the limit of ultrastable glasses. Similar but weaker localization at higher temperatures accounts for the glass transition. The result supports the conventional two-level tunneling picture by revealing how two-level systems emerge from random particle interactions, which also cause the glass transition. Our approach provides a unified framework for relating microscopic dynamics of glasses at room and cryogenic temperatures.

cond-mat.soft↗
arXiv2022

Additive rule of real and reciprocal space topologies at disclinations

Topological materials are renowned for their ability to harbor states localized at their peripheries, such as surfaces, edges, and corners. Accompanying these states, fractional charges appear on peripheral unit cells. Recently, topologically bound states and fractional charges at disclinations of crystalline defects have been theoretically predicted. This so-called bulk-disclination correspondence has been experimentally confirmed in artificial crystalline structures, such as microwave-circuit arrays and photonic crystals. Here, we demonstrate an additive rule between the real-space topological invariant $\mathbf{s}$ (related to the Burgers vector $\mathbf{B}$) and the reciprocal-space topological invariant $\mathbf{p}$ (vectored Zak's phase of bulk wave functions). The bound states and fractional charges concur at a disclination center only if $\mathbf{s}+\mathbf{p}/2π$ is topologically nontrivial; otherwise, no bound state forms even if fractional charges are trapped. Besides the dissociation of fractional charges from bound states, the additive rule also dictates the existence of half-bound states extending over only half of a sample and ultra-stable bound states protected by both real-space and reciprocal-space topologies. Our results add another dimension to the ongoing study of topological matter and may germinate interesting applications.

cond-mat.supr-con↗
arXiv2021

Kovacs Effect in Glass with Material Memory Revealed in Non-Equilibrium Particle Interactions

The Kovacs effect is a remarkable feature of the ageing dynamics of glass forming liquids near the glass transition temperature. It consists in a non-monotonous evolution of the volume/enthalpy after a succession of two abrupt temperature changes: first from a high initial temperature $T_i$ to a much lower annealing temperature $T_a$ followed by a smaller second jump back to a slightly higher final temperature $T_f$. The second change is performed when the instantaneous value of the volume/enthalpy coincides with the equilibrium one at the final temperature. While this protocol might be expected to yield equilibrium dynamics right after the second temperature change, one observes the so-called Kovacs hump in glassy systems. In this paper we apply such thermal protocol to the Distinguishable Particles Lattice Model (DPLM) for a wide range of fragility of the system. We study the Kovacs hump based on energy relaxation and all main experimental features are captured. Results are compared to general predictions based on a master equation approach in the linear response limit. We trace the origin of the Kovacs hump to the non-equilibrium nature of the probability distribution of particle interaction energies after the annealing and find that its difference with respect to the final equilibrium distribution is non-vanishing with two isolated zeros. This allows Kovacs' condition of equilibrium total energy to be met out-of-equilibrium, thus representing the memory content of the system. Furthermore, the hump is taller and occurs at a larger overlap with the system initial configuration for more fragile systems. The dynamics of a structural temperature for the mobile regions strongly depends on the glass fragility while for the immobile ones only a weak dependence is found.

cond-mat.soft↗
arXiv2021

Large heat-capacity jump in cooling-heating of fragile glass from kinetic Monte Carlo simulations based on a two-state picture

The specific heat capacity $c_v$ of glass formers undergoes a hysteresis when subjected to a cooling-heating cycle, with a larger $c_v$ and a more pronounced hysteresis for fragile glasses than for strong ones. Here, we show that these experimental features, including the unusually large magnitude of $c_v$ of fragile glasses, are well reproduced by kinetic Monte Carlo and equilibrium study of a distinguishable particle lattice model (DPLM) incorporating a two-state picture of particle interactions. The large $c_v$ in fragile glasses is caused by a dramatic transfer of probabilistic weight from high-energy particle interactions to low-energy ones as temperature decreases.

cond-mat.soft↗
arXiv2021

Hydrodynamic effects on the energy transfer from dipoles to metal slab

A systematic study of nonlocal and size effects on the energy transfer of a dipole (e.g. a molecule or a quantum dot) induced by the proximity of a metal slab is presented. Nonlocal effects are accounted for using the hydrodynamic model (HDM). We derive a general relation that connects the energy transfer rate to the linear charge density-density response function of the slab. This function is explicitly evaluated for the HDM and the local Drude model. We show that a thin metal slab can support a series of higher-frequency surface plasma wave (SPW) modes in addition to the normal SPW modes thanks to the nonlocal effects. These modes markedly alter the response and the energy transfer process, as revealed in the structure of the energy transfer rate in the parameter space. Our findings are important for applications such as the recently developed metal-induced energy transfer imaging, which relies on accurate modeling of the energy transfer rate.

cond-mat.mes-hall↗
arXiv2021

A resolution of the problem of additional boundary conditions

Maxwell's boundary conditions (MBCs) were long known insufficient to determine the optical responses of spatially dispersive medium. Supplementing MBCs with additional boundary conditions (ABCs) has become a normal yet controversial practice. Here the problem of ABCs is solved by analyzing some subtle aspects of a physical surface. A generic theory is presented for handling the interaction of light with the surfaces of an arbitrary medium and applied to study the traditional problem of exciton polaritons. We show that ABCs can always be adjusted to fit the theory but they can by no means be construed as intrinsic surface characteristics, which are instead captured by a \textit{surface response function} (SRF). Unlike any ABCs, a SRF describes essentially non-local boundary effects. Methods for experimentally extracting the spatial profile of this function are proposed.

cond-mat.mes-hall↗
arXiv2020

Fragile Glasses Associated with a Dramatic Drop of Entropy under Supercooling

We perform kinetic Monte Carlo simulations of a distinguishable-particle lattice model of structural glasses with random particle interactions. By varying the interaction distribution and the average particle hopping energy barrier, we obtain an extraordinarily wide range of kinetic fragility. A stretching exponent, characterizing structural relaxation, is found to decrease with the kinetic fragility in agreement with experiments. The most fragile glasses are those exhibiting low hopping barriers and, more importantly, dramatic drops of entropies upon cooling toward the glass transition temperatures. The entropy drops reduce possible kinetic pathways and lead to dramatic slowdowns in the dynamics. In addition, the kinetic fragility is shown to correlate with a thermodynamic fragility.

cond-mat.soft↗
arXiv2020

Absence of surface plasma waves on hard-wall surfaces

It seems having been firmly established that surface plasma waves (SPWs) could exist on any metal surfaces, including those of the ideal hard-wall type frequently employed in \textit{ab initio} studies of the dielectric responses of metals. Here we show that the surface waves hosted on hard-wall surface are not SPWs. Though they possess the celebrated frequency $ω_p/\sqrt{2}$, where $ω_p$ is the volume plasma wave frequency, these waves are shown devoid of charges in the infinite wavelength limit. In contrast, SPWs are always associated with a finite density of charges localized on the surface. This finding corrects a historical mistake and calls for a reappraisal of innumerable work that interpret experimental data (e.g. electron energy loss spectroscopy) based on the hard-wall model and related models such as the specular reflection model.

cond-mat.mes-hall↗
arXiv2020

A Theory of Electrodynamic Responses for Bounded Metals: Surface Capacitive Effects

We report a general macroscopic theory for the electrodynamic response of semi-infinite metals (SIMs). The theory includes the hitherto overlooked capacitive effects due to the finite spatial extension of a surface. The basic structure of this theory is independent of the particulars of electron dynamics. Analytical expressions have been obtained of the charge density-density response function, which is naturally parsed into two parts. One of them represents a bulk property while the other a pure surface property. We apply the theory to study the responses according to several electronic dynamics models and provide a unified view of their validity and limitations. The models studied include the local dielectric model (DM), the dispersive hydrodynamic model (HDM) and specular reflection model (SRM), as well as the less common semi-classical model (SCM) based on Boltzmann's transport equation. We show that, in terms of their basic equations, the SRM is an extension of the HDM, just as the HDM is an extension of the DM. The SCM improves over the SRM critically through the inclusion of translation symmetry breaking and surface roughness effects. We then employ the response function to evaluate the so-called dynamical structure factor, which plays an important role in particle scattering. As expected, this factor reveals a peak due to the excitation of surface plasma waves (SPWs). Surprisingly, however, the peak is shown to be considerably sharper in the SCM than in other models, indicating an incipient instability of the system according to this model. We also study the distribution of charges induced by a charged particle grazing over a SIM surface at constant speed. This distribution is shown to contain model-specific features that are of immediate experimental interest.

cond-mat.mes-hall↗