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 suggests that there are different kinds of excitations with different energies and properties. Some of the authors proposed recently a one-dimensional model based on 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.

Blocking Phonon Transport by Structural Resonances in Alloy-Based Nanophononic Metamaterials Leads to Ultralow Thermal Conductivity.

Understanding the design rules to obtain materials that enable a tight control of phonon transport over a broad range of frequencies would aid major developments in thermoelectric energy harvesting, heat management in microelectronics, and information and communication technology. Using atomistic simulations we show that the metamaterials approach relying on localized resonances is very promising to engineer heat transport at the nanoscale. Combining designed resonant structures to alloying can lead to extremely low thermal conductivity in silicon nanowires. The hybridization between resonant phonons and propagating modes greatly reduces the group velocities and the phonon mean free paths in the low frequency acoustic range below 4 THz. Concurrently, alloy scattering hinders the propagation of high frequency thermal phonons. Our calculations establish a rationale between the size, shape, and period of the resonant structures, and the thermal conductivity of the nanowire, and demonstrate that this approach is even effective to block phonon transport in wavelengths much longer than the size and period of the surface resonant structures. A further consequence of using resonant structures is that they are not expected to scatter electrons, which is beneficial for thermoelectric applications.

Ultracompact interference phonon nanocapacitor for storage and lasing of coherent terahertz lattice waves.

We introduce a novel ultracompact 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 coherent monochromatic terahertz lattice waves, which can be used for phonon lasing-the emission of coherent phonons. Either one- or two-color phonon emission can be realized depending on the geometry of the nanodevice. The two-color regime of the interference phonon nanocapacitor originates from the different incidence-angle dependence of the transmission of longitudinal and transverse phonons at the respective interference antiresonances. Coherent phonon storage can be achieved by an adiabatic cooling the nanocapacitor initially thermalized at room temperature or by the pump-probe optical technique. The linewidth narrowing and the computed relative phonon participation number confirm strong phonon confinement in the ultracompact interference nanocavity by an extremely small amount of resonance defects. The emission of coherent terahertz acoustic beams from the nanocapacitor can be realized by applying a tunable reversible stress, which shifts the frequencies of the interference antiresonances.

Classical to quantum transition of heat transfer between two silica clusters.

Heat transfer between two silica clusters is investigated by using the nonequilibrium Green's function method. In the gap range between 4 Å and 3 times the cluster size, the thermal conductance decreases as predicted by the surface charge-charge interaction. Above 5 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.

Modeling of One-Side Surface Modifications of Graphene.

We model, with the use of the force field method, 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 a 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 form of a single and double roll 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 . For higher attachment densities, the flat form of the graphene sheet becomes unstable. The surface of crystalline nickel has higher adsorption energy for graphene monolayer and the flat form of a chemically modified sheet on such a substrate is lowest in energy for hydrogenation density p < 0.47 , fluorination density p < 0.30 and chlorination density p < 0.21 .

Functionalization mediates heat transport in graphene nanoflakes.

The high thermal conductivity of graphene and few-layer graphene undergoes severe degradations through contact with the substrate. Here we show experimentally that the thermal management of a micro heater is substantially improved by introducing alternative heat-escaping channels into a graphene-based film bonded to functionalized graphene oxide through amino-silane molecules. Using a resistance temperature probe for in situ monitoring we demonstrate that the hotspot temperature was lowered by ∼28 °C for a chip operating at 1,300 W cm(-2). Thermal resistance probed by pulsed photothermal reflectance measurements demonstrated an improved thermal coupling due to functionalization on the graphene-graphene oxide interface. Three functionalization molecules manifest distinct interfacial thermal transport behaviour, corroborating our atomistic calculations in unveiling the role of molecular chain length and functional groups. Molecular dynamics simulations reveal that the functionalization constrains the cross-plane phonon scattering, which in turn enhances in-plane heat conduction of the bonded graphene film by recovering the long flexural phonon lifetime.

Thermal conductivity of molecular chains with asymmetric potentials of pair interactions.

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 chains with the potentials that allow for bond dissociation. The Lennard-Jones, Morse, and Coulomb potentials are such potentials. The convergence of the thermal conductivity is provided by phonon scattering on the locally strongly stretched loose interatomic bonds at low temperature and by the many-particle scattering at high temperature. On the other hand, chains with a confining pair potential, which does not allow for bond dissociation, possess anomalous thermal conductivity, diverging with the chain length. We emphasize that chains with a symmetric or asymmetric Fermi-Pasta-Ulam potential or with combined potentials, containing a parabolic and/or a quartic confining potential, all exhibit anomalous heat transport.

Magnon localization and Bloch oscillations in finite Heisenberg spin chains in an inhomogeneous magnetic field.

We study the localization of magnon states in finite defect-free Heisenberg spin-1/2 ferromagnetic chains placed in an inhomogeneous magnetic field with a constant spatial gradient. Continuous transformation from the extended magnon states to the localized Wannier-Zeeman states in a finite spin chain placed in an inhomogeneous field is described both analytically and numerically. We describe for the first time the non-monotonic dependence of the energy levels of magnons, both long and short wavelength, on the magnetic field gradient, which is a consequence of magnon localization in a finite spin chain. We show that, in contrast to the destruction of the magnon band and the establishment of the Wannier-Stark ladder in a vanishingly small field gradient in an infinite chain, the localization of magnon states at the chain ends preserves the memory of the magnon band. Essentially, the localization at the lower- or higher-field chain end resembles the localization of the positive- or negative-effective-mass band quasiparticles. We also show how the beat dynamics of coherent superposition of extended spin waves in a finite chain in a homogeneous or weakly inhomogeneous field transforms into magnon Bloch oscillations of the superposition of localized Wannier-Zeeman states in a strongly inhomogeneous field. We provide a semiclassical description of the magnon Bloch oscillations and show that the correspondence between the quantum and semiclassical descriptions is most accurate for Bloch oscillations of the magnon coherent states, which are built from a coherent superposition of a large number of the nearest-neighbour Wannier-Zeeman states.

Effects of quantum statistics of phonons on the thermal conductivity of silicon and germanium nanoribbons.

: We present molecular dynamics simulation of phonon thermal conductivity of semiconductor nanoribbons with an account for phonon quantum statistics. In our semiquantum molecular dynamics simulation, dynamics of the system is described with the use of classical Newtonian equations of motion where the effect of phonon quantum statistics is introduced through random Langevin-like forces with a specific power spectral density (color noise). The color noise describes interaction of the molecular system with the thermostat. The thermal transport of silicon and germanium nanoribbons with atomically smooth (perfect) and rough (porous) edges are studied. We show that the existence of rough (porous) edges and the quantum statistics of phonon change drastically the low-temperature thermal conductivity of the nanoribbon in comparison with that of the perfect nanoribbon with atomically smooth edges and classical phonon dynamics and statistics. The rough-edge phonon scattering and weak anharmonicity of the considered lattice produce a weakly pronounced maximum of thermal conductivity of the nanoribbon at low temperature.

Fresnel integrals and irreversible energy transfer in an oscillatory system with time-dependent parameters.

We demonstrate that in significant limiting cases the problem of irreversible energy transfer in an oscillatory system with time-dependent parameters can be efficiently solved in terms of the Fresnel integrals. For definiteness, we consider a system of two weakly coupled linear oscillators in which the first oscillator with constant parameters is excited by an initial impulse, whereas the coupled oscillator with a slowly varying frequency is initially at rest but then acts as an energy trap. We show that the evolution equations of the slow passage through resonance are identical to the equations of the Landau-Zener tunneling problem, and therefore, the suggested asymptotic solution of the classical problem provides a simple analytic description of the quantum Landau-Zener tunneling with arbitrary initial conditions over a finite time interval. A correctness of approximations is confirmed by numerical simulations.

Acoustic analogue of electronic 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 employ 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.

Ultrafast Fiske effect in semiconductor superlattices.

The current flowing across a semiconductor superlattice in tilted electric and magnetic fields is known to exhibit resonant enhancement, when Landau states of neighboring wells align at certain ratios of the field strengths. We show that the ultrafast version of this effect, in which coherent electron wave packets are involved, has a profound analogy to the Fiske effect in superconductor Josephson junctions and superfluid weak links, in that the coupling of the tunneling-induced charge oscillations (magneto-Bloch versus Josephson oscillations) to another oscillator (in-plane cyclotron oscillations versus external oscillator modes) opens an elastic rectifying transport channel. We explore the superlattice effect both theoretically and experimentally, and find that the transient self-induced current can be adequately modeled if the damping of both types of coupled electron oscillations is properly taken into account.