arXiv subjects

Paul Z. Hanakata

Publications and source records attributed to Paul Z. Hanakata.

14 recordsLinked to original sources

arXiv2023

Geometric control of tilt transition dynamics in single-clamped thermalized elastic sheets

We study the finite-temperature dynamics of thin elastic sheets in a single-clamped cantilever configuration. This system is known to exhibit a tilt transition at which the preferred mean plane of the sheet shifts from horizontal to a plane above or below the horizontal. The resultant thermally roughened two-state (up/down) system possesses rich dynamics on multiple time scales. In the tilted regime, a finite energy barrier separates the spontaneously chosen up state from the inversion-symmetric down state. Molecular dynamics simulations confirm that over a sufficiently long time, such thermalized elastic sheets transition between the two states, residing in each for a finite dwell time. One might expect that temperature is the primary driver for tilt inversion. We find, instead, that the primary control parameter, at fixed tilt order parameter, is the dimensionless and purely geometrical aspect ratio of the clamped width to the total length of the otherwise-free sheet. Using a combination of an effective mean-field theory and Kramers' theory, we derive the transition rate and examine its asymptotic behavior. At length scales beyond a material-dependent thermal length scale, renormalization of the elastic constants qualitatively modifies the temperature response. In particular, the transition is suppressed by thermal fluctuations, enhancing the robustness of the tilted state. We check and supplement these findings with further molecular dynamics simulations for a range of aspect ratios and temperatures.

cond-mat.soft↗

arXiv2023

Vibrations and tunneling of strained nanoribbons at finite temperature

Crystalline sheets (e.g., graphene and transition metal dichalcogenides) liberated from a substrate are a paradigm for materials at criticality because flexural phonons can fluctuate into the third dimension. Although studies of static critical behaviors (e.g., the scale-dependent elastic constants) are plentiful, investigations of dynamics remain limited. Here, we use molecular dynamics to study the time dependence of the midpoint (the height center-of-mass) of doubly clamped nanoribbons, as prototypical graphene resonators, under a wide range of temperature and strain conditions. By treating the ribbon midpoint as a Brownian particle confined to a nonlinear potential (which assumes a double-well shape beyond the buckling transition), we formulate an effective theory describing the ribbon's tunneling rate across the two wells and its oscillations inside a given well. We find that, for nanoribbbons compressed above the Euler buckling point and thermalized above a temperature at which the non-linear effects due to thermal fluctuations become significant, the exponential term (the ratio between energy barrier and temperature) depends only on the geometry, but not the temperature, unlike the usual Arrhenius behavior. Moreover, we find that the natural oscillation time for small strain shows a non-trivial scaling $τ_{\rm o}\sim L_0^{\,z}T^{-η/4}$, with $L_0$ being the ribbon length, $z=2-η/2$ being the dynamic critical exponent, $η=0.8$ being the scaling exponent describing scale-dependent elastic constants, and $T$ being the temperature. These unusual scale- and temperature-dependent dynamics thus exhibit dynamic criticality and could be exploited in the development of graphene-based nanoactuators.

cond-mat.mtrl-sci↗

arXiv2022

Curvature as an external field in mechanical antiferromagnets

A puckered sheet is a freestanding crystalline membrane with an embedded array of bistable buckled units. Recent work has shown that the bistable units behave like spins in a two-dimensional compressible Ising antiferromagnet with, however, a coupling to flexural phonons. At finite temperature, this purely mechanical system displays Ising-like phase transitions, which drive anomalous thermal expansion. Here, we show that geometry can be used to control phase behavior: curvature produces a radius-dependent "external field" that encourages alignment between neighboring "spins," disrupting the ordered checkerboard ground state of antialigned neighbors. The effective field strength scales as the inverse of the radius of curvature. We identify this effective field theoretically with both a discrete real space model and a nonlinear continuum elastic model. We then present molecular dynamics simulations of puckered sheets in cylindrical geometries at zero and finite temperature, probing the influence of curvature on the stability of configurations and phase transitions. Our work demonstrates how curvature and temperature can be used to design and operate a responsive and tunable metamaterial at either the macroscale or nanoscale.

cond-mat.soft↗

arXiv2022

Anomalous thermal expansion in Ising-like puckered sheets

Motivated by efforts to create thin nanoscale metamaterials and understand atomically thin binary monolayers, we study the finite temperature statistical mechanics of arrays of bistable buckled dilations embedded in free-standing two-dimensional crystalline membranes that are allowed to fluctuate in three dimensions. The buckled nodes behave like discrete, but highly compressible, Ising spins, leading to a phase transition at $T_c$ with singularities in the staggered "magnetization," susceptibility, and specific heat, studied via molecular dynamics simulations. Unlike conventional Ising models, we observe a striking divergence and sign change of the coefficient of thermal expansion near $T_c$ caused by the coupling of flexural phonons to the buckled spin texture. We argue that a phenomenological model coupling Ising degrees of freedom to the flexural phonons in a thin elastic sheet can explain this unusual response.

cond-mat.mtrl-sci↗

arXiv2020

Thermal buckling and symmetry breaking in thin ribbons under compression

Understanding thin sheets, ranging from the macro to the nanoscale, can allow control of mechanical properties such as deformability. Out-of-plane buckling due to in-plane compression can be a key feature in designing new materials. While thin-plate theory can predict critical buckling thresholds for thin frames and nanoribbons at very low temperatures, a unifying framework to describe the effects of thermal fluctuations on buckling at more elevated temperatures presents subtle difficulties. We develop and test a theoretical approach that includes both an in-plane compression and an out-of-plane perturbing field to describe the mechanics of thermalised ribbons above and below the buckling transition. We show that, once the elastic constants are renormalised to take into account the ribbon's width (in units of the thermal length scale), we can map the physics onto a mean-field treatment of buckling, provided the length is short compared to a ribbon persistence length. Our theoretical predictions are checked by extensive molecular dynamics simulations of thin thermalised ribbons under axial compression.

cond-mat.stat-mech↗

arXiv2020

Forward and Inverse Design of Kirigami via Supervised Autoencoder

Machine learning (ML) methods have recently been used as forward solvers to predict the mechanical properties of composite materials. Here, we use a supervised-autoencoder (sAE) to perform inverse design of graphene kirigami, where predicting the ultimate stress or strain under tensile loading is known to be difficult due to nonlinear effects arising from the out-of-plane buckling. Unlike the standard autoencoder, our sAE is able not only to reconstruct cut configurations but also to predict mechanical properties of graphene kirigami and classify the kirigami witheither parallel or orthogonal cuts. By interpolating in the latent space of kirigami structures, the sAE is able to generate novel designs that mix parallel and orthogonal cuts, despite being trained independently on parallel or orthogonal cuts. Our method allows us to both identify novel designs and predict, with reasonable accuracy, their mechanical properties, which is crucial for expanding the search space for materials design.

cond-mat.mtrl-sci↗

arXiv2018

Accelerated search and design of stretchable graphene kirigami using machine learning

Making kirigami-inspired cuts into a sheet has been shown to be an effective way of designing stretchable materials with metamorphic properties where the 2D shape can transform into complex 3D shapes. However, finding the optimal solutions is not straightforward as the number of possible cutting patterns grows exponentially with system size. Here, we report on how machine learning (ML) can be used to approximate the target properties, such as yield stress and yield strain, as a function of cutting pattern. Our approach enables the rapid discovery of kirigami designs that yield extreme stretchability as verified by molecular dynamics (MD) simulations. We find that convolutional neural networks (CNN), commonly used for classification in vision tasks, can be applied for regression to achieve an accuracy close to the precision of the MD simulations. This approach can then be used to search for optimal designs that maximize elastic stretchability with only 1000 training samples in a large design space of $\sim 4\times10^6$ candidate designs. This example demonstrates the power and potential of ML in finding optimal kirigami designs at a fraction of iterations that would be required of a purely MD or experiment-based approach, where no prior knowledge of the governing physics is known or available.

physics.comp-ph↗

arXiv2018

Strain-induced gauge and Rashba fields in ferroelectric Rashba lead chalcogenide PbX monolayers (X = S, Se, Te)

One of the exciting features of two-dimensional (2D) materials is their electronic and optical tunability through strain engineering. Previously, we found a class of 2D ferroelectric Rashba semiconductors PbX (X = S, Se, Te) with tunable spin-orbital properties. In this work, based on our previous tight-binding (TB) results, we derive an effective low-energy Hamiltonian around the symmetry points that captures the effects of strain on the electronic properties of PbX. We find that strains induce gauge fields which shift the Rashba point and modify the Rashba parameter. This effect is equivalent to the application of in-plane magnetic fields. The out-of-plane strain, which is proportional to the electric polarization, is also shown to modify the Rashba parameter. Overall, our theory connects strain and spin splitting in ferroelectric Rashba materials, which will be important to understand the strain-induced variations in local Rashba parameters that will occur in practical applications.

cond-mat.mtrl-sci↗

arXiv2017

Two-dimensional Square Buckled Rashba Lead Chalcogenides

We propose the lead sulphide (PbS) monolayer as a 2D semiconductor with a large Rashba-like spin-orbit effect controlled by the out-of-plane buckling. The buckled PbS conduction band is found to possess Rashba-like dispersion and spin texture at the $M$ and $Γ$ points, with large effective Rashba parameters of $λ\sim5~$eV$Å~$ and $λ\sim1~$eV$~Å$, respectively. Using a tight-binding formalism, we show that the Rashba effect originates from the very large spin-orbit interaction and the hopping term that mixes the in-plane and out-of-plane $p$ orbitals of Pb and S atoms. The latter, which depends on the buckling angle, can be controlled by applying strain to vary the spin texture as well as the Rashba parameter at $Γ$ and $M$. Our density functional theory results together with tight-binding formalism provide a unifying framework for designing Rashba monolayers and for manipulating their spin properties.

cond-mat.mtrl-sci↗

arXiv2017

Kirigami Actuators

Thin elastic sheets bend easily and, if they are patterned with cuts, can deform in sophisticated ways. Here we show that carefully tuning the location and arrangement of cuts within thin sheets enables the design of mechanical actuators that scale down to atomically-thin 2D materials. We first show that by understanding the mechanics of a single, non-propagating crack in a sheet we can generate four fundamental forms of linear actuation: roll, pitch, yaw, and lift. Our analytical model shows that these deformations are only weakly dependent on thickness, which we confirm with experiments at centimeter scale objects and molecular dynamics simulations of graphene and MoS$_{2}$ nanoscale sheets. We show how the interactions between non-propagating cracks can enable either lift or rotation, and we use a combination of experiments, theory, continuum computational analysis, and molecular dynamics simulations to provide mechanistic insights into the geometric and topological design of kirigami actuators.

cond-mat.soft↗

arXiv2017

Spin-Orbit Dirac Fermions in 2D Systems

We propose a novel model for including spin-orbit interactions in buckled two dimensional systems. Our results show that in such systems, intrinsic spin-orbit coupling leads to a formation of Dirac cones, similar to Rashba model. We explore the microscopic origins of this behaviour and confirm our results using DFT calculations.

cond-mat.mes-hall↗

arXiv2016

Polarization and valley switching in monolayer group-IV monochalcogenides

Group-IV monochalcogenides are a family of two-dimensional puckered materials with an orthorhombic structure that is comprised of polar layers. In this article, we use first principles calculations to show the multistability of monolayer SnS and GeSe, two prototype materials where the direction of the puckering can be switched by application of tensile stress or electric field. Furthermore, the two inequivalent valleys in momentum space, which are dictated by the puckering orientation, can be excited selectively using linearly polarized light, and this provides an additional tool to identify the polarization direction. Our findings suggest that SnS and GeSe monolayers may have observable ferroelectricity and multistability, with potential applications in information storage.

cond-mat.mtrl-sci↗

arXiv2015

Highly Stretchable MoS$_2$ Kirigami

We report the results of classical molecular dynamics simulations focused on studying the mechanical properties of MoS$_{2}$ kirigami. Several different kirigami structures were studied based upon two simple non-dimensional parameters, which are related to the density of cuts, as well as the ratio of the overlapping cut length to the nanoribbon length. Our key finding is significant enhancements in tensile yield (by a factor of four) and fracture strains (by a factor of six) as compared to pristine MoS$_{2}$ nanoribbons. These results in conjunction with recent results on graphene suggest that the kirigami approach may be a generally useful one for enhancing the ductility of two-dimensional nanomaterials.

cond-mat.mtrl-sci↗

arXiv2015

A Unifying Framework to Quantify the Effects of Substrate Interactions, Stiffness, and Roughness on the Dynamics of Thin Supported Polymer Films

Changes in the dynamics of supported polymer films in comparison to bulk materials involve a complex convolution of effects, such as substrate interactions, roughness and compliance, in addition to film thickness. We consider molecular dynamics simulations of substrate-supported, coarse-grained polymer films where these parameters are tuned separately to determine how each of these variables influence the molecular dynamics of thin polymer films. We find that all these variables significantly influence the film dynamics, leading to a seemingly intractable degree of complexity in describing these changes. However, by considering how these constraining variables influence string-like collective motion within the film, we show that all our observations can be understood in a unified and quantitative way. More specifically, the string model for glass-forming liquids implies that the changes in the structural relaxation of these films are governed by the changes in the average length of string-like cooperative motions and this model is confirmed under all conditions considered in our simulations. Ultimately, these changes are parameterized in terms of just the activation enthalpy and entropy for molecular organization, which have predictable dependences on substrate properties and film thickness, offering a promising approach for the rational design of film properties.

cond-mat.soft↗