arXiv subjects

Yuriy A. Kosevich

Publications and source records attributed to Yuriy A. Kosevich.

At least 19 recordsLinked to original sources

arXiv2020

Two-Path Phonon-Interference Resonance Induces a Stop Band in Silicon Crystal Matrix by Embedded Nanoparticles Array

In this work, we report a new stop-band formation mechanism by performing the atomistic Green's function calculation and the wave-packet molecular dynamics simulation for a system with germanium-nanoparticle array embedded in a crystalline silicon matrix. When only a single nanoparticle is embedded, the local resonance, induced through destructive interference between two different phonon wave paths, gives rise to several sharp and significant transmittance dips. On the other hand, when the number of embedded nanoparticles further increases to ten, a stop band with complete phonon reflection is formed due to the two-path resonance Bragg-like phonon interference. The wave packet simulations further uncover that the stop band originates from the collective phonon resonances at the embedded nanoparticles. Compared with the traditional stop-band formation mechanism that is the single-path Bragg reflection, the resonance mechanism has a significant advantage in not requiring the strict periodicity in the embedded nanoparticles array. We also demonstrate that the stop band can significantly suppress thermal conductance in the low-frequency regime. Our work provides a robust, scalable. and easily modulable stop-band formation mechanism. which opens a new degree of freedom for phononics-related heat control.

cond-mat.mtrl-sci↗

arXiv2019

One-side surface modifications of graphene

We study the dependence of mechanical conformations of graphene sheets located on flat substrates on the density of unilateral (one-side) attachment of hydrogen, fluorine or chlorine atoms to them. It is shown that chemically modified graphene sheet can take four main forms on a flat substrate: the form of a flat sheet located parallel to the surface of the substrate, the form of convex sheet partially detached from the substrate with bent edges adjacent to the substrate, and the forms of single and double rolls on the substrate. On the surface of crystalline graphite, the flat form of the sheet is lowest in energy for hydrogenation density p <0.21, fluorination density p<0.20 and chlorination density p<0.16. The surface of crystalline nickel has higher adsorption energy for graphene monolayer and the flat form of chemically modified sheet on such substrate is lowest in energy for hydrogenation density p<0.47, fluorination density p<0.30 and chlorination density p<0.21. The flat shape of the graphene sheet remains basic on a substrate also when molecular groups CH3, CH2-CH3 or rings C6H5 are one-side attached to its outer surface. At the attachment density p=1/6 (one group per 6 sheet atoms) the sheet becomes the nanocarpet the basis of which is formed by a sheet of graphene and the pile of which is formed by the attached molecular groups forming a tightly packed regular lattice. The addition of hydroxyl groups OH with attachment density p=1/4 leads to the formation of hexagonal lattices of hydroxyl groups on the outer surface of graphene sheet on a substrate. In this lattice, the groups can form various configurations of hydrogen bonds, which turns the chemically modified sheet into a multistable system.

cond-mat.mes-hall↗

arXiv2018

Nonlinear waves in a model for silicate layers

Some layered silicates are composed of positive ions, surrounded by layers of ions with opposite sign. Mica muscovite is a particularly interesting material, because there exist fossil and experimental evidence for nonlinear excitations transporting localized energy and charge along the cation rows within the potassium layers. This evidence suggest that there are different kinds of excitations with different energies and properties. Some of the authors proposed recently a one-dimensional model based in physical principles and the silicate structure. The main characteristic of the model is that it has a hard substrate potential and two different repulsion terms, between ions and nuclei. In a previous work with this model, it was found the propagation of crowdions, i.e., lattice kinks in a lattice with substrate potential that transport mass and charge. They have a single specific velocity and energy coherent with the experimental data. In the present work we perform a much more thorough search for nonlinear excitations in the same model using the pseudospectral method to obtain exact nanopteron solutions, which are single kinks with tails, crowdions and bi-crowdions. We analyze their velocities, energies and stability or instability and the possible reasons for the latter. We relate the different excitations with their possible origin from recoils from different beta decays and with the fossil tracks. We explore the consequences of some variation of the physical parameters because their values are not perfectly known. Through a different method, we also have found stationary and moving breathers, that is, localized nonlinear excitations with an internal vibration. Moving breathers have small amplitude and energy, which is also coherent with the fossil evidence.

nlin.PS↗

arXiv2017

Phonon-interference resonance effects in nanoparticles embedded in a matrix

We report an unambiguous phonon resonance effect originating from germanium nanoparticles embedded in silicon matrix. Our approach features the combination of phonon wave-packet method with atomistic dynamics and finite element method rooted in continuum theory. We find that multimodal phonon resonance, caused by destructive interference of coherent lattice waves propagating through and around the nanoparticle, gives rise to sharp and significant transmittance dips, blocking the lower-end frequency range of phonon transport that is hardly diminished by other nanostructures. The resonance is sensitive to the phonon coherent length, where the finiteness of the wave packet width weakens the transmittance dip even when coherent length is longer than the particle diameter. Further strengthening of transmittance dips are possible by arraying multiple nanoparticles that gives rise to the collective vibrational mode. Finally, it is demonstrated that these resonance effects can significantly reduce thermal conductance in the lower-end frequency range.

physics.comp-ph↗

arXiv2015

Confinement and non-universality of anomalous heat transport and superdiffusion of energy in low-dimensional systems

We provide molecular dynamics simulation of heat transport and thermal energy diffusion in one-dimensional molecular chains with different interparticle pair potentials at zero and non-zero temperature. We model the thermal conductivity (TC) and energy diffusion in the coupled rotator chain and in the Lennard-Jones chain either without or with the confining parabolic interatomic potential. The considered chains without the confining potential have normal TC and energy diffusion, while the corresponding chains with the confining potential are characterized by anomalous (diverging with the system length) TC and superdiffusion of energy. We confirm in such a way that, surprisingly, the confinement makes both heat transport and energy diffusion anomalous in low-dimensional phononic systems. We show that the chain, which has a finite TC, is also characterized by the normal energy diffusion in the thermalized chain (at non-zero temperature), while the superdiffusion of thermal energy occurs in the thermalized chains with only anomalous TC. We present the arguments, supported by our simulations, that the scaling relation between the exponents in time dependence of the mean square displacement of thermal energy distribution and in length dependence of the anomalous TC is not universal and can be different, depending on the main mechanism of energy transport: by weakly-scattered waves or by noninteracting colliding particles performing Levy flights.

cond-mat.mes-hall↗

arXiv2015

Functionalization mediates heat transport in graphene nanoflakes

Self-heating is a severe problem for high-power microelectronic devices. Graphene and few-layer graphene have attracted tremendous attention for heat removal thanks to their extraordinarily high in-plane thermal conductivity. However, this high thermal conductivity undergoes severe degradations caused by the contact with the substrate and the functionalization-induced point defects. Here we show that thermal management of a micro heater can be substantially improved via introduction of alternative heat-escaping channels implemented with graphene-based film covalently bonded to functionalized graphene oxide through silane molecules. Theoretical and experimental results demonstrate a counter-intuitive enhancement of the thermal conductivity of such a graphene-based film. This increase in the in-plane thermal conductivity of supported graphene is accompanied by an improvement on the graphene-substrates thermal contact. Using infrared thermal imaging, we demonstrate that the temperature of the hotspots can be lowered by 12 $^o$C in transistors operating at 130 W mm$^{-2}$ , which corresponds to half of an order-of-magnitude increase in the device lifetime. Ab initio and molecular dynamics simulations reveal that the functionalization constrains the cross-plane scattering of low frequency phonons, which in turn enhances in-plane heat conduction of the bonded graphene film by recovering the long flexural phonon lifetime.

cond-mat.mes-hall↗

arXiv2015

A supersonic crowdion in mica: Ultradiscrete kinks with energy between $^{40}$K recoil and transmission sputtering

In this chapter we analyze in detail the behaviour and properties of the kinks found in an one dimensional model for the close packed rows of potassium ions in mica muscovite. The model includes realistic potentials obtained from the physics of the problem, ion bombardment experiments and molecular dynamics fitted to experiments. These kinks are supersonic and have an unique velocity and energy. They are ultradiscrete involving the translation of an interstitial ion, which is the reason they are called 'crowdions'. Their energy is below the most probable source of energy, the decay of the $^{40}$K isotope and above the energy needed to eject an atom from the mineral, a phenomenon that has been observed experimentally

nlin.PS↗

arXiv2015

Ultradiscrete kinks with supersonic speed in a layered crystal with realistic potentials

We develop a dynamical model of the propagating nonlinear localized excitations, supersonic kinks, in the cation layer in a silicate mica crystal. We start from purely electrostatic Coulomb interaction and add the Ziegler-Biersack-Littmark short-range repulsive potential and the periodic potential produced by other atoms of the lattice. This approach allows the construction of supersonic kinks which can propagate in the lattice within a large range of energies and velocities. The interparticle distances in the lattice kinks with high energy are physically reasonable values. The introduction of the periodic lattice potential results in the important feature that the kinks propagate with a single velocity and a single energy which are independent on the excitation conditions. The found kinks are ultra-discrete and can be described with the "magic wave number" $q\simeq 2π/3a$, which was previously revealed in the nonlinear sinusoidal waves and supersonic kinks in the Fermi-Pasta-Ulam lattice. The extreme discreteness of the supersonic kinks, with basically two particles moving at the same time, allows the interpretation of their double-kink structure. The energy of the supersonic kinks is between the possible source of $^{40}$K recoil in beta decay and the energy necessary for the ejection of an atom at the border as has been found experimentally.

cond-mat.mtrl-sci↗

arXiv2014

Phonon nanocapacitor for storage and lasing of terahertz lattice waves

We introduce a novel ultra-compact nanocapacitor of coherent phonons formed by high-finesse interference mirrors based on atomic-scale semiconductor metamaterials. Our molecular dynamics simulations show that the nanocapacitor stores THz monochromatic lattice waves, which can be used for phonon lasing - the emission of coherent phonons. Either one- or two-color phonon lasing can be realized depending on the geometry of the nanodevice. The two color regimes of the capacitor originates from the distinct transmittance dependance on the phonon wave packet incident angle for the two phonon polarizations at their respective resonances. Phonon nanocapacitor can be charged by cooling the sample equilibrated at room temperature or by the pump-probe technique. The nanocapacitor can be discharged by applying tunable reversible strain, resulting in the emission of coherent THz acoustic beams.

cond-mat.mes-hall↗

arXiv2014

Phonon Interference and Thermal Conductance Reduction in Atomic-Scale Metamaterials

We introduce and model a three-dimensional (3D) atomic-scale phononic metamaterial producing two-path phonon interference antiresonances to control the heat flux spectrum. We show that a crystal plane partially embedded with defect-atom arrays can completely reflect phonons at the frequency prescribed by masses and interaction forces. We emphasize the predominant role of the second phonon path and destructive interference in the origin of the total phonon reflection and thermal conductance reduction in comparison with the Fano-resonance concept. The random defect distribution in the plane and the anharmonicity of atom bonds do not deteriorate the antiresonance. The width of the antiresonance dip can provide a measure of the coherence length of the phonon wave packet. All our conclusions are confirmed both by analytical studies of the equivalent quasi-1D lattice models and by numerical molecular dynamics simulations of realistic 3D lattices.

cond-mat.mes-hall↗

arXiv2014

Classical to quantum transition of near-field heat transfer between two nanoparticles

Heat transfer between two silica clusters is investigated by using the non-equilibrium Green's function method. In the gap range between 4 Å and three times the cluster size, the thermal conductance decreases as predicted by the surface charge-charge interaction. Above five times the cluster size, the volume dipole-dipole interaction predominates. Finally, when the distance becomes smaller than 4 Å, a quantum interaction where the electrons of both clusters are shared takes place. This quantum interaction leads to the dramatic increase of the thermal coupling between neighbor clusters due to strong interactions. This study finally provides a description of the transition between radiation and heat conduction in gaps smaller than a few nanometers.

cond-mat.mes-hall↗

arXiv2013

Thermal conductivity of the chain with an asymmetric pair interaction

We provide molecular dynamics simulation of heat transport in one-dimensional molecular chains with different interparticle pair potentials. We show that the thermal conductivity is finite in the thermodynamic limit in the chains with the potential, which allows for bond dissociation. The Lennard-Jones, Morse and Coulomb potentials belong to such type of potentials. The convergence of the thermal conductivity is provided by phonon scattering on the locally stretched loose interatomic bonds at low temperature and by the many-particle scattering at high temperature. On the other hand, the chains with the confining pair potential, which does not allow for the bond dissociation, posses anomalous (diverging with the chain length) thermal conductivity. We emphasize that the chains with the symmetric or asymmetric Fermi-Pasta-Ulam potential or with the combined potentials containing parabolic confining potential all exhibit anomalous heat transport.

cond-mat.stat-mech↗

arXiv2012

Semi-quantum approach to molecular dynamics simulation of thermal properties of low-dimensional nanostructures

We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian equations of motion in which the effects of phonon quantum statistics are introduced through random Langevin-like forces with a specific power spectral density (the color noise). The color noise describes the interaction of the molecular system with the thermostat. We apply this technique to the simulation of thermal properties and heat transport in different low-dimensional nanostructures. We describe the determination of temperature in quantum lattice systems, to which the equipartition limit is not applied. We show that one can determine the temperature of such system from the measured power spectrum and temperature- and relaxation-rate-independent density of vibrational (phonon) states. We simulate the specific heat and heat transport in carbon nanotubes, as well as the heat transport in molecular nanoribbons with perfect (atomically smooth) and rough (porous) edges, and in nanoribbons with strongly anharmonic periodic interatomic potentials. We show that the effects of quantum statistics of phonons are essential for the carbon nanotube in the whole temperature range T<500K, in which the values of the specific heat and thermal conductivity of the nanotube are considerably less than that obtained within the description based on classical statistics of phonons.

physics.comp-ph↗

arXiv2009

Reduced Thermal Conductivity of Nanowires and Nanoribbons with Dynamically Rough Surfaces and the "Problem of One-Dimensional Heat Conductors"

We present analytical model and molecular dynamics simulations of phonon heat transport in nanowires and nanoribbons with anharmonic lattices and dynamically rough surfaces and edges. In agreement with recent experiments on heat transport in single-crystalline silicon nanowires with rough surfaces, our model and simulations predict finite and length-independent phonon thermal conductivity in such quasi-one-dimensional systems, in contrast to anomalous phonon thermal conductivity of corresponding momentum-conserving systems with atomically smooth surfaces, divergent with the system length. Within our model, the main cause of thermal conductivity reduction is momentum-nonconserving scattering of longitudinal acoustic phonons by anharmonic side phonon leads in quasi-one-dimensional phonon waveguide with dynamically rough surface or edge layers.

cond-mat.stat-mech↗

arXiv2008

Wandering breathers and self-trapping in weakly coupled nonlinear chains: classical counterpart of macroscopic tunneling quantum dynamics

We present analytical and numerical studies of phase-coherent dynamics of intrinsically localized excitations (breathers) in a system of two weakly coupled nonlinear oscillator chains. We show that there are two qualitatively different dynamical regimes of the coupled breathers, either immovable or slowly-moving: the periodic transverse translation (wandering) of low-amplitude breather between the chains, and the one-chain-localization of high-amplitude breather. These two modes of coupled nonlinear excitations, which involve large number of anharmonic oscillators, can be mapped onto two solutions of a single pendulum equation, detached by a separatrix mode. We also study two-chain breathers, which can be considered as bound states of discrete breathers with different symmetry and center locations in the coupled chains, and bifurcation of the anti-phase two-chain breather into the one-chain one. Delocalizing transition of 1D breather in 2D system of a large number of parallel coupled nonlinear chains is described, in which the breather, initially excited in a given chain, abruptly spreads its vibration energy in the whole 2D system upon decreasing breather frequency or amplitude below the threshold one. The threshold breather frequency is above the cut off phonon frequency in 2D system, and the threshold breather amplitude scales as square root of the inter-chain coupling constant. Delocalizing transition of discrete vibrational breather in 2D and 3D systems of coupled nonlinear chains has an analogy with delocalizing transition for Bose-Einstein condensates in 2D and 3D optical lattices.

nlin.PS↗

arXiv2007

Confined photon modes with triangular symmetry in hexagonal microcavities in 2D photonic Crystals

We present theoretical and experimental studies of the size and thickness dependencies of the optical emission spectra from microcavities with hexagonal shape in films of two-dimensional photonic crystal. A semiclassical plane-wave model, which takes into account the electrodynamic properties of quasi-2D planar photonic microcavity, is developed to predict the eigenfrequencies of the confined photon modes as a function of both the hexagon-cavity size and the film thickness. Modes with two different symmetries, triangular and hexagonal, are critically analyzed. It is shown that the model of confined photon modes with triangular symmetry gives a better agreement between the predicted eigenmodes and the observed resonances.

cond-mat.soft↗

arXiv2007

Acoustic Analogue of Bloch Oscillations and Resonant Zener Tunneling in Ultrasonic Superlattices

We demonstrate the existence of Bloch oscillations of acoustic fields in sound propagation through a superlattice of water cavities and layers of methyl methacrylate. To obtain the acoustic equivalent of a Wannier-Stark ladder, we have employed a set of cavities with different thicknesses. Bloch oscillations are observed as time-resolved oscillations of transmission in a direct analogy to electronic Bloch oscillations in biased semiconductor superlattices. Moreover, for a particular gradient of cavity thicknesses, an overlap of two acoustic minibands occurs, which results in resonant Zener-like transmission enhancement.

cond-mat.other↗

arXiv2004

Supersonic Discrete Kink-Solitons and Sinusoidal Patterns with "Magic" wavenumber in Anharmonic Lattices

The sharp pulse method is applied to Fermi-Pasta-Ulam (FPU) and Lennard-Jones (LJ) anharmonic lattices. Numerical simulations reveal the presence of high energy strongly localized ``discrete'' kink-solitons (DK), which move with supersonic velocities that are proportional to kink amplitudes. For small amplitudes, the DK's of the FPU lattice reduce to the well-known ``continuous'' kink-soliton solutions of the modified Korteweg-de Vries equation. For high amplitudes, we obtain a consistent description of these DK's in terms of approximate solutions of the lattice equations that are obtained by restricting to a bounded support in space exact solutions with sinusoidal pattern characterized by the ``magic'' wavenumber $k=2π/3$. Relative displacement patterns, velocity versus amplitude, dispersion relation and exponential tails found in numerical simulations are shown to agree very well with analytical predictions, for both FPU and LJ lattices.

cond-mat.stat-mech↗