Showing papers on "Mean free path published in 2016"

Thermal transport in van der Waals solids from first-principles calculations

Abstract: The lattice thermal expansion and conductivity in bulk Mo and W-based transition metal dichalcogenides are investigated by means of density functional and Boltzmann transport theory calculations. To this end, a recent van der Waals density functional (vdW-DF-CX) is employed, which is shown to yield excellent agreement with reference data for the structural parameters. The calculated in-plane thermal conductivity compares well with experimental room-temperature values, when phonon-phonon and isotopic scattering are included. To explain the behavior over the entire available temperature range one must, however, include additional (temperature independent) scattering mechanisms that limit the mean free path. Generally, the primary heat carrying modes have mean free paths of 1 mu m or more, which makes these materials very susceptible to structural defects. The conductivity of Mo- and W-based transition metal dichalcogenides is primarily determined by the chalcogenide species and increases in the order Te-Se-S. While for the tellurides and selenides the transition metal element has a negligible effect, the conductivity of WS2 is notably higher than for MoS2, which may be traced to the much larger phonon band gap of the former. Overall, the present study provides a consistent set of thermal conductivities that reveal chemical trends and constitute the basis for future investigations of van der Waals solids.

Temperature-Dependent Mean Free Path Spectra of Thermal Phonons Along the c-Axis of Graphite

Abstract: Heat conduction in graphite has been studied for decades because of its exceptionally large thermal anisotropy. While the bulk thermal conductivities along the in-plane and cross-plane directions are well-known, less understood are the microscopic properties of the thermal phonons responsible for heat conduction. In particular, recent experimental and computational works indicate that the average phonon mean free path (MFP) along the c-axis is considerably larger than that estimated by kinetic theory, but the distribution of MFPs remains unknown. Here, we report the first quantitative measurements of c-axis phonon MFP spectra in graphite at a variety of temperatures using time-domain thermoreflectance measurements of graphite flakes with variable thickness. Our results indicate that c-axis phonon MFPs have values of a few hundred nanometers at room temperature and a much narrower distribution than in isotropic crystals. At low temperatures, phonon scattering is dominated by grain boundaries separating crystalline regions of different rotational orientation. Our study provides important new insights into heat transport and phonon scattering mechanisms in graphite and other anisotropic van der Waals solids.

Ballistic Thermal Transport in Carbyne and Cumulene with Micron-Scale Spectral Acoustic Phonon Mean Free Path.

Abstract: Ballistic Thermal Transport in Carbyne and Cumulene with Micron-Scale Spectral Acoustic Phonon Mean Free Path

Suppression of Electron Thermal Conduction in the High β Intracluster Medium of Galaxy Clusters

Abstract: Understanding the thermodynamic state of the hot intracluster medium (ICM) in a galaxy cluster requires knowledge of the plasma transport processes, especially thermal conduction. The basic physics of thermal conduction in plasmas with ICM-like conditions has yet to be elucidated, however. We use particle-in-cell simulations and analytic models to explore the dynamics of an ICM-like plasma (with small gyroradius, large mean free path, and strongly sub-dominant magnetic pressure) driven by the diffusive heat flux associated with thermal conduction. Linear theory reveals that whistler waves are driven unstable by electron heat flux, even when the heat flux is weak. The resonant interaction of electrons with these waves then plays a critical role in scattering electrons and suppressing the heat flux. In a 1D model where only whistler modes that are parallel to the magnetic field are captured, the only resonant electrons are moving in the opposite direction to the heat flux, and the electron heat flux suppression is small. In 2D or more, oblique whistler modes also resonate with electrons moving in the direction of the heat flux. The overlap of resonances leads to effective symmetrization of the electron distribution function and a strong suppression of heat flux. The results suggest that thermal conduction in the ICM might be strongly suppressed, possibly to negligible levels.

Thermoelectric Response in Single Quintuple Layer Bi2Te3

Abstract: Because Bi2Te3 belongs to the most important thermoelectric materials, the successful exfoliation of a single quintuple layer has opened access to an interesting two-dimensional material. For this reason, we study the thermoelectric properties of single quintuple layer Bi2Te3 by considering both the electron and phonon transport. On the basis of first-principles density functional theory, the electronic and phononic contributions are calculated by solving Boltzmann transport equations. The dependence of the lattice thermal conductivity on the phonon mean free path is evaluated along with the contributions of the acoustic and optical branches. We find that the thermoelectric response is significantly better for p- than for n-doping. By optimizing the carrier concentration, at 300 K, a ZT value of 0.77 is achieved, which increases to 2.42 at 700 K.

Temperature-dependent thermal conductivity in silicon nanostructured materials studied by the Boltzmann transport equation

Abstract: Nanostructured materials exhibit low thermal conductivity because of the additional scattering due to phonon-boundary interactions. As these interactions are highly sensitive to the mean free path (MFP) of phonons, MFP distributions in nanostructures can be dramatically distorted relative to bulk. Here we calculate the MFP distribution in periodic nanoporous Si for different temperatures, using the recently developed MFP-dependent Boltzmann transport equation. After analyzing the relative contribution of each phonon branch to thermal transport in nanoporous Si, we find that at room temperature optical phonons contribute $17%$ to heat transport, compared to $5%$ in bulk Si. Interestingly, we observe a constant thermal conductivity over the range $200\phantom{\rule{0.28em}{0ex}}\mathrm{K}lTl300\phantom{\rule{0.28em}{0ex}}\mathrm{K}$. We attribute this behavior to the ballistic transport of acoustic phonons with long intrinsic MFP and the temperature dependence of the heat capacity. Our findings, which are in qualitative agreement with the temperature trend of thermal conductivities measured in nanoporous Si-based systems, shed light on the origin of the reduction of thermal conductivity in nanostructured materials and demonstrate the necessity of multiscale heat transport engineering, in which the bulk material and geometry are optimized concurrently.

Backscattering in helical edge states from a magnetic impurity and Rashba disorder

Abstract: Transport by helical edge states of a quantum spin Hall insulator is experimentally characterized by a weakly temperature-dependent mean free path of a few microns and by reproducible conductance oscillations, challenging proposed theoretical explanations. We consider a model where edge electrons experience spatially random Rashba spin-orbit coupling and couple to a magnetic impurity with spin $S\ensuremath{\ge}1/2$. In a finite bias steady state, we find for $Sg1/2$ an impurity induced resistance with a temperature dependence in agreement with experiments. Since backscattering is elastic, interference between different scatterers possibly explains conductance fluctuations.

Monte Carlo study of non-diffusive relaxation of a transient thermal grating in thin membranes

Abstract: The impact of boundary scattering on non-diffusive thermal relaxation of a transient grating in thin membranes is rigorously analyzed using the multidimensional phonon Boltzmann equation. The gray Boltzmann simulation results indicate that approximating models derived from previously reported one-dimensional relaxation model and Fuchs-Sondheimer model fail to describe the thermal relaxation of membranes with thickness comparable with phonon mean free path. Effective thermal conductivities from spectral Boltzmann simulations free of any fitting parameters are shown to agree reasonably well with experimental results. These findings are important for improving our fundamental understanding of non-diffusive thermal transport in membranes and other nanostructures.

Length dependence of thermal conductivity by approach-to-equilibrium molecular dynamics

Abstract: The length dependence of thermal conductivity over more than two orders of magnitude has been systematically studied for a range of materials, interatomic potentials, and temperatures using the atomistic approach-to-equilibrium molecular dynamics (AEMD) method. By comparing the values of conductivity obtained for a given supercell length and maximum phonon mean free path (MFP), we find that such values are strongly correlated, demonstrating that the AEMD calculation with a supercell of finite length actually probes the thermal conductivity corresponding to a maximum phonon MFP. As a consequence, the less pronounced length dependence usually observed for poorer thermal conductors, such as amorphous silica, is physically justified by their shorter average phonon MFP. Finally, we compare different analytical extrapolations of the conductivity to infinite length and demonstrate that the frequently used Matthiessen rule is not applicable in AEMD. An alternative extrapolation more suitable for transient-time, finite-supercell simulations is derived. This approximation scheme can also be used to classify the quality of different interatomic potential models with respect to their capability of predicting the experimental thermal conductivity.

Cyclotron resonant scattering feature simulations. I. Thermally averaged cyclotron scattering cross sections, mean free photon-path tables, and electron momentum sampling

Abstract: Electron cyclotron resonant scattering features (CRSFs) are observed as absorption-like lines in the spectra of X-ray pulsars. A significant fraction of the computing time for Monte Carlo simulations of these quantum mechanical features is spent on the calculation of the mean free path for each individual photon before scattering, since it involves a complex numerical integration over the scattering cross section and the (thermal) velocity distribution of the scattering electrons. We aim to numerically calculate interpolation tables which can be used in CRSF simulations to sample the mean free path of the scattering photon and the momentum of the scattering electron. The tables also contain all the information required for sampling the scattering electron's final spin. The tables were calculated using an adaptive Simpson integration scheme. The energy and angle grids were refined until a prescribed accuracy is reached. The tables are used by our simulation code to produce artificial CRSF spectra. The electron momenta sampled during these simulations were analyzed and justified using theoretically determined boundaries. We present a complete set of tables suited for mean free path calculations of Monte Carlo simulations of the cyclotron scattering process for conditions expected in typical X-ray pulsar accretion columns (0.01

The Importance of the Electron Mean Free Path for Superconducting RF Cavities

Abstract: Impurity-doping is an exciting new technology in the field of SRF, producing cavities with record-high quality factor $Q_0$ and BCS surface resistance that decreases with increasing RF field. Recent theoretical work has offered a promising explanation for this anti-Q-slope, but the link between the decreasing surface resistance and the short mean free path of doped cavities has remained elusive. In this work we investigate this link, finding that the magnitude of this decrease varies directly with the mean free path: shorter mean free paths correspond with stronger anti-Q-slopes. We draw a theoretical connection between the mean free path and the overheating of the quasiparticles, which leads to the reduction of the anti-Q-slope towards the normal Q-slope of long-mean-free-path cavities. We also investigate the sensitivity of the residual resistance to trapped magnetic flux, a property which is greatly enhanced for doped cavities, and calculate an optimal doping regime for a given amount of trapped flux.

Nonstationary model of an axisymmetric mirror trap with nonequilibrium plasma

Abstract: The DOL nonstationary model intended to describe plasma processes in axisymmetric magnetic mirror traps is considered. The model uses averaging over the bounce period in order to take into account the dependence of plasma parameters on the coordinate along the facility axis. Examples of calculations of trap parameters by means of the DOL code based on this model are presented. Among the features of the DOL model, one can single out two points: first, the capability of calculating the terms of the collision integral with the use of a non-Maxwellian scattering function while evaluating the distribution function of fast ions and, second, concerning the background plasma, the capability of calculating the longitudinal particle and energy fluxes in confinement modes with the particle mean free path being on the order of the trap length. The influence of the scattering function approximation used to calculate the collision integral on the solution to the kinetic equation is analyzed. The dependences of plasma parameters on the power of heating injectors and the length of the fast-ion turning zone are presented as calculation examples. The longitudinal profile of the fusion reaction rate in the case of a trap with a long fast-ion turning zone is shown to depend strongly on the input parameters of the model.

Direct measurement of coherent subterahertz acoustic phonons mean free path in GaAs

Abstract: The phonon mean free path is generally inferred from the measurement of thermal conductivity and we are still lacking precise information on this quantity. Recent advances in the field of high-frequency phonons transduction using semiconductor superlattices give the opportunity to fill this gap. We present experimental results on the attenuation of longitudinal acoustic phonons in GaAs in the frequency and temperature ranges 0.2--1 THz and 10--80 K respectively. Surprisingly, we observe a plateau in the frequency dependence of the attenuation above 0.7 THz, that we ascribe to a breakdown of Herring processes.

Thermal conduction in Si and SiGe phononic crystals explained by phonon mean free path spectrum

Abstract: Thermal phonon transport in single-crystalline Si, amorphous SiGe, and poly-SiGe nanostructures was investigated experimentally at room temperature. The characteristic length dependence of thermal conductivity was compared across these three materials by changing the shortest distance between the circular holes of phononic crystals formed in the membranes. The dependences clearly differ for these materials, and these differences can be explained by the thermal phonon mean free path spectra of the three materials. Nanostructuring has a larger impact on thermal conductivity reduction when the characteristic length is comparable to that in the region where the thermal phonon mean free path spectrum is dense. The results suggest that thermal phonon mean free path spectra can be estimated qualitatively by thermal conductivity measurements with characteristic length sweeps.

Electro-thermal simulation based on coupled Boltzmann transport equations for electrons and phonons

Abstract: To study the thermal effect in nano-transistors, a simulator solving self-consistently the Boltzmann transport equations for both electrons and phonons has been developed. It has been used to investigate the self-heating effects in a 20 nm-long double-gate MOSFET (Fig. 1). A Monte Carlo solver for electrons is coupled with a direct solver for the steady-state phonon transport. The latter is based on the relaxation time approximation. This method is particularly efficient to provide a deep insight of the out-of-equilibrium thermal dissipation occurring at the nanometer scale when the device length is smaller than the mean free path of both charge and thermal carriers. It allows us to evaluate accurately the phonon emission and absorption spectra in both real and energy spaces.

Electron dominated thermoelectric response in MNiSn (M: Ti, Zr, Hf) half-Heusler alloys.

Abstract: We solve the transport equations of the electrons and phonons to understand the thermoelectric behaviour of the technologically important half-Heusler alloys MNiSn (M: Ti, Zr, Hf). Doping is simulated within the rigid band approximation. We clarify the origin of the electron dominated thermoelectric response and determine the carrier concentrations with maximal figures of merit. The phonon mean free path is studied to calculate the grain size below which grain refinement methods can enforce ballistic heat conduction to enhance the figure of merit.

Probing the Thermodynamic Stability and Phonon Transport in Two-Dimensional Hexagonal Aluminum Nitride Monolayer

Abstract: Discovery of graphene and its astonishing properties have drawn great interest in new two-dimensional (2D) materials for practical applications in micro- and nanodevices. 2D hexagonal aluminum nitride monolayer (h-AlN), a III–V group wide-bandgap semiconductor, has promising applications in optoelectronics and energy conversion. Unfortunately, their high temperature thermodynamic stability and thermal transport properties have not been reported. Here we investigate these properties, for the first time, of monolayer h-AlN using both equilibrium and nonequilibrium molecular dynamics simulations. We find that h-AlN has a very high melting point in the range of 3500–4000 K due to the strong Al–N covalent bonding. On the basis of the kinetic theory of thermal transport and quantum corrections, the intrinsic in-plane thermal conductivity of ∼264.1 W m–1 K–1 and phonon mean free path of ∼154 nm of h-AlN are estimated at quantum-corrected room temperature. The analysis of phonon transport properties demonstrates ...

Reduction of phonon mean free path: from low temperature physics to room temperature applications in thermoelectricity

Abstract: It has been proposed for a long time now that the reduction of the thermal conductivity by reducing the phonon mean free path is one of the best way to improve the current performance of thermoelectrics. By measuring the thermal conductance and thermal conductivity of nanowires and thin films, we show different ways of increasing the phonon scattering from low temperature up to room temperature experiments. It is shown that playing with the geometry (constriction, periodic structures, nano-inclusions), from the ballistic to the diffusive limit, the phonon thermal transport can be severely altered in single crystalline semiconducting structures; the phonon mean free path being in consequence reduced. The diverse implications on thermoelectric properties will be eventually discussed.

Electromagnetic energy and negative asymmetry parameters in coated magneto-optical cylinders: Applications to tunable light transport in disordered systems

Abstract: We investigate electromagnetic scattering of normally irradiated gyrotropic, magneto-optical core-shell cylinders using Lorenz-Mie theory. A general expression for time-averaged electromagnetic energy inside a coated gyroelectric and gyromagnetic scatterer is derived. Using realistic material parameters for a silica core and InSb shell, we calculate the stored electromagnetic energy and the scattering anisotropy. We show that the application of an external magnetic field along the cylinder axis induces a drastic decrease in electromagnetic absorption in a frequency range in the terahertz, where absorption is maximal in the absence of the magnetic field. We demonstrate not only that the scattering anisotropy can be externally tuned by applying a magnetic field, but also that it reaches negative values in the terahertz range even in the dipolar regime. We also show that this preferential backscattering response results in an anomalous regime of multiple light scattering from a collection of magneto-optical core-shell cylinders, in which the extinction mean free path is longer than the transport mean free path. By additionally calculating the energy-transport velocity and diffusion coefficient, we demonstrate an unprecedented degree of external control of multiple light scattering, which can be achieved by either applying an external magnetic field or varying the temperature.

Non-negligible collisions of alkali atoms with background gas in buffer-gas-free cells coated with paraffin

Abstract: We measured the rate of velocity-changing collisions (VCCs) between alkali atoms and background gas in buffer-gas-free anti-relaxation-coated cells. The average VCC rate in paraffin-coated rubidium vapor cells prepared in this work was $$1\times 10^{6} \,\hbox {s}^{-1}$$ , which corresponds to ~1 mm in the mean free path of rubidium atoms. This short mean free path indicates that the background gas is not negligible in the sense that alkali atoms do not travel freely between the cell walls. In addition, we found that a heating process known as “ripening” increases the VCC rate, and also confirmed that ripening improves the anti-relaxation performance of the coatings.

Variational approach to solving the spectral Boltzmann transport equation in transient thermal grating for thin films

Abstract: The phonon Boltzmann transport equation (BTE) is widely utilized to study non-diffusive thermal transport We find a solution of the BTE in the thin film transient thermal grating (TTG) experimental geometry by using a recently developed variational approach with a trial solution supplied by the Fourier heat conduction equation We obtain an analytical expression for the thermal decay rate that shows excellent agreement with Monte Carlo simulations We also obtain a closed form expression for the effective thermal conductivity that demonstrates the full material property and heat transfer geometry dependence, and recovers the limits of the one-dimensional TTG expression for very thick films and the Fuchs-Sondheimer expression for very large grating spacings The results demonstrate the utility of the variational technique for analyzing non-diffusive phonon-mediated heat transport for nanostructures in multi-dimensional transport geometries, and will assist the probing of the mean free path distribution of materials via transient grating experiments

Macroscopic transverse drift of long current-induced spin coherence in two-dimensional electron gases

Abstract: We imaged the transport of current-induced spin coherence in a two-dimensional electron gas confined in a triple quantum well. Nonlocal Kerr rotation measurements, based on the optical resonant amplification of the electrically-induced polarization, revealed a large spatial variation of the electron $g$ factor and the efficient generation of a current-controlled spin-orbit field in a macroscopic Hall bar device. We observed coherence times in the nanoseconds range transported beyond half-millimeter distances in a direction transverse to the applied electric field. The measured long spin transport length can be explained by two material properties: large mean free path for charge diffusion in clean systems and enhanced spin-orbit coefficients in the triple well.

Overestimation of Mach number due to probe shadow

Abstract: Comparisons of the plasma ion flow speed measurements from Mach probes and laser induced fluorescence were performed in the Controlled Shear Decorrelation Experiment. We show the presence of the probe causes a low density geometric shadow downstream of the probe that affects the current density collected by the probe in collisional plasmas if the ion-neutral mean free path is shorter than the probe shadow length, Lg = w2 Vdrift/D⊥, resulting in erroneous Mach numbers. We then present a simple correction term that provides the corrected Mach number from probe data when the sound speed, ion-neutral mean free path, and perpendicular diffusion coefficient of the plasma are known. The probe shadow effect must be taken into account whenever the ion-neutral mean free path is on the order of the probe shadow length in linear devices and the open-field line region of fusion devices.