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At least 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Assessment of empirical interatomic potential to predict thermal conductivity in ThO 2 and UO 2

Computing vibrational properties of crystals in the presence of complex defects often necessitates the use of (semi-)empirical potentials, which are typically not well characterized for perfect crystals. In this study we explore the efficacy of a commonly used embedded-atomempirical interatomic potential for the U x Th 1- x O 2 system, to compute phonon dispersion, lifetime, and branch specific thermal conductivity. Our approach for ThO 2 involves using lattice dynamics and the linearized Boltzmann transport equation to calculate phonon transport properties based on second and third order force constants derived from the empirical potential and from first-principles calculations. For UO 2 , to circumvent the accuracy issues associated with first-principles treatments of strong electronic correlations, we compare results derived from the empirical interatomic potential to previous experimental results. It is found that the empirical potential can reasonably capture the dispersion of acoustic branches, but exhibits significant discrepancies for the optical branches, leading to overestimation of phonon lifetime and thermal conductivity. The branch specific conductivity also differs significantly with either first-principles based results (ThO 2 ) or experimental measurements (UO 2 ). These findings suggest that the empirical potential needs to be further optimized for robust prediction of thermal conductivity both in perfect crystals and in the presence of complex defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

The effect of saturated thermal conduction on clouds in a hot plasma

We numerically investigate the internal evolution of multiphase clouds, which are at rest with respect to an ambient, highly ionized medium (HIM) representing the hot component of the circumgalactic medium. Time-dependent saturated thermal conduction and its implications like condensation rates and mixing efficiency are assessed in multiphase clouds. Our simulations are carried out by using the adaptive mesh refinement code FLASH. The model clouds are initially in both hydrostatic and thermal equilibrium and are in pressure balance with the HIM. Thus, they have steep gradients in both temperature and density at the interface to HIM leading to non-negligible thermal conduction. Several physical processes are considered numerically or semi-analytically: thermal conduction, radiative cooling and external heating of gas, self-gravity, mass diffusion, and dissociation of molecules and ionization of atoms. It turns out that saturated thermal conduction triggers a continuous condensation irrespective of cloud mass. Dynamical interactions with ambient HIM all relate to the radial density gradient in the clouds: (1) mass flux due to condensation is the higher the more homogeneous the clouds are; (2) mixing of condensed gas with cloud gas is easier in low-mass clouds, because of their shallower radial density gradient; and thus (3) accreted gas is distributed more efficiently. A distinct and sub-structured transition zone forms at the interface between cloud and HIM, which starts at smaller radii and is much narrower as deduced from analytical theory.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Higgs oscillations in time-resolved optical conductivity

Driving superconductors out of equilibrium is a promising avenue to study their equilibrium properties as well as to control the superconducting state. Nonequilibrium superconductors are often studied using time-resolved optical conductivity measurements. Thus, the characterization of a superconducting state in a pump driven nonequilibrium state requires careful attention in the time domain. We calculate the time-resolved optical conductivity of a pumped superconducting state using a nonequilibrium Keldysh approach. Through functional derivation, the optical conductivity is obtained with full vertex corrections and used to characterize the transient superconducting state. The transient optical conductivity shows the suppression of the superconducting order parameter in the time domain. The subsequent recovery of the order parameter exhibits oscillatory behavior that corresponds to the Higgs amplitude mode, and may be seen in several parts of the spectrum.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Characterization of rattling in relation to thermal conductivity: Ordered half-Heusler semiconductors

We report that the factors that affect the thermal conductivity of semiconductors is a topic of great scientific interest, especially in relation to thermoelectrics. Key developments have been the concept of the phonon-glass-electron-crystal (PGEC) and the related idea of rattling to achieve this. We use first-principles phonon and thermal conductivity calculations to explore the concept of rattling for stoichiometric-ordered half-Heusler compounds. These compounds can be regarded as filled zinc blende materials, and the filling atom could be viewed as a rattler if it is weakly bound. We use two simple metrics, one related to the frequency and the other to bond frustration and anharmonicity. We find that both measures correlate with thermal conductivity. Lastly, this suggests that both may be useful in screening materials for low thermal conductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Thermal conductivity and theory of inelastic scattering of phonons by collective fluctuations

We study the intrinsic scattering of phonons by a general quantum degree of freedom, i.e., a fluctuating “field” Q, which may have completely general correlations, restricted only by unitarity and translational invariance. From the induced scattering rates, generalizing the model studied in a companion paper [Mangeolle et al., Phys. Rev. X 12, 041031 (2022)], we obtain the consequences on the thermal conductivity tensor of the phonons. We confirm that, even within our generalized model, the off-diagonal scattering rates involve a minimum of three- to four-point correlation functions of the Q fields, and we discuss the “semiclassical” versus “quantum” nature of all contributions. We obtain general and explicit forms for these correlations which isolate the contributions to the Hall conductivity, and we provide a general discussion of the implications of symmetry and equilibrium; this elaborates on, and extends, the results of Mangeolle et al. [Phys. Rev. X 12, 041031 (2022)]. We also extend the discussion and evaluation of these two- (diagonal scattering) and four-point correlation functions, and hence the thermal transport, for the illustrative example of an ordered two-dimensional antiferromagnet, where the Q field is a composite of magnon operators arising from spin-lattice coupling, and confirm numerically that the results, while satisfying all the necessary symmetry restrictions, lead to nonvanishing scattering and Hall effects. In particular, we investigate, both analytically and numerically, the dependence of such intrinsic scattering on a crucial parameter—the magnon to phonon velocity ratio v. We in particular confirm that within some range of v of order 1 the skew-scattering mechanism leads to comparable thermal Hall conductivity for thermal currents within and normal to the plane of the antiferromagnetism, and we discover that the temperature scaling of the longitudinal conductivity displays a threshold effect and a nonuniversal, continuous variation of the scaling exponent with v.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Conductive surface states and Kondo exhaustion in insulating YbIr 3 Si 7

The interplay of Kondo screening and magnetic ordering in strongly correlated materials containing local moments is a subtle problem. Usually the number of conduction electrons per unit cell matches or exceeds the number of moments, and a Kondo-screened heavy Fermi liquid develops at low temperatures. Changing the pressure, magnetic field, or chemical doping can displace this heavy Fermi liquid in favor of a magnetically ordered state. Alternatively, Kondo singlet formation can be suppressed when the number of conduction electrons is small compared to the number of magnetic moments, known as the Kondo exhaustion scenario. Furthermore we report the discovery of such an “exhausted” Kondo lattice material, YbIr 3 Si 7 , where the bulk electrical conductivity tends to zero in the antiferromagnetic state below the Néel temperature T N = 4.1 K, as all the free carriers are consumed in the formation of Kondo singlets. By contrast, the surface is conducting, as the Yb 3+ ions relax into larger nonmagnetic Yb 2+ in the presence of reduced chemical pressure, which shifts the chemical potential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Thermal conductivity of amorphous and nanocrystalline silicon films prepared by hot-wire chemical-vapor deposition

We report 3..omega.. thermal conductivity measurements of amorphous and nanocrystalline silicon thin films from 85 to 300 K prepared by hot-wire chemical-vapor deposition, where the crystallinity of the films is controlled by the hydrogen dilution during growth. The thermal conductivity of the amorphous silicon film is in agreement with several previous reports of amorphous silicon prepared by a variety of deposition techniques. The thermal conductivity of the as-grown nanocrystalline silicon film is 70% higher and increases 35% more after an anneal at 600 degrees C. They all have similarly weak temperature dependence. Structural analysis shows that the as-grown nanocrystalline silicon is approximately 60% crystalline, nanograins and grain boundaries included. The nanograins, averaging 9.1 nm in diameter in the as-grown film, are embedded in an amorphous matrix. The grain size increases to 9.7 nm upon annealing, accompanied by the disappearance of the amorphous phase. We extend the models of grain boundary scattering of phonons with two different non-Debye dispersion relations to explain our result of nanocrystalline silicon, confirming the strong grain size dependence of heat transport for nanocrystalline materials. However, the similarity in thermal conductivity between amorphous and nanocrystalline silicon suggests the heat transport mechanisms in both structures may not be as dissimilar as we currently understand.

14 SOLAR ENERGY↗
DOE OSTI2020

Field-Dependent Ionic Conductivities from Generalized Fluctuation-Dissipation Relations

We derive a relationship for the electric field dependent ionic conductivity in terms of fluctuations of time integrated microscopic variables. We demonstrate this formalism with molecular dynamics simulations of solutions of differing ionic strength with implicit solvent conditions and molten salts. These calculations are aided by a novel nonequilibrium statistical reweighting scheme that allows for the conductivity to be computed as a continuous function of the applied field. In strong electrolytes, we find the fluctuations of the ionic current are Gaussian, and subsequently, the conductivity is constant with applied field. In weaker electrolytes and molten salts, we find the fluctuations of the ionic current are strongly non-Gaussian, and the conductivity increases with applied field. Furthermore, this nonlinear behavior, known phenomenologically for dilute electrolytes as the Onsager-Wien effect, is general and results from the suppression of ionic correlations at large applied fields, as we elucidate through both dynamic and static correlations within nonequilibrium steady states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Strong anharmonicity dictates ultralow thermal conductivities of type-I clathrates

Type-I clathrate solids have attracted significant interest due to their ultralow thermal conductivities and sub- sequent promise for thermoelectric applications, yet the mechanisms underlying these properties are not well understood. Here, we extend the framework of vibrational dynamical mean-field theory (VDMFT) to calculate temperature-dependent thermal transport properties of solids using a many-body Green’s function approach. When applied to a coarse-grained description of 𝑋 8 Ga 16 Ge 30 , where 𝑋= Ba, Sr, we find that nonresonant scattering between cage acoustic modes and rattling modes leads to a reduction of acoustic phonon lifetimes and thus thermal conductivities. Moreover, we find that the moderate temperature dependence of conductivities above 300 K, which is consistent with experimental measurements, cannot be reproduced by textbook perturbation theory calculations, which predict a 𝑇 −1 dependence. Therefore, we suggest that nonperturbative anharmonic effects, including four- and higher-phonon scattering processes, are responsible for the ultralow thermal conductivities of type-I clathrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Conceptual Design of a Conduction-Cooled Superconducting Undulator

In superconducting undulators (SCUs) that are currently operating at the Advanced Photon Source, the undulator magnets are indirectly cooled with liquid helium penetrating through channels in the magnet cores. The liquid helium is stored in a tank that is cooled by cryocoolers. However, a cryogen-free version of a superconducting undulator in which the undulator magnets are conduction-cooled is also possible, as has been realized in the SCUs developed at ANKA. We are currently working on a conceptual design of a conduction-cooled planar superconducting undulator. The measured load lines of cryocoolers and the measured thermal conductance of various thermal links are used in the thermal analysis. Also, various materials for the undulator magnet cores are being considered. This paper reports the thermal design of a conduction-cooled planar SCU.

cryocooler↗
DOE OSTI2022

Study on Conduction Cooling of Superconducting Magnets for the ILC Main Linac

In the main linac of the International Linear Collider (ILC), superconducting magnets for beam focusing and steering will be located periodically in superconducting RF (SRF) cavity string for beam acceleration in common cryomodules. A concept of conduction cooling of the combined-functioned, splittable superconducting magnets has been proposed and investigated to adapt much different features and to meet different requirements for the superconducting magnet and SRF cavity in fabrication, assembly, and operation. It is required to integrate the superconducting magnet after the SRF cavity string assembly which completed under an ultra-clean environment. The magnet must be conductively cooled down through thermal links to a liquid helium supply pipe. According to this concept, a model magnet development was carried out in cooperation with Fermilab and KEK, and has been demonstrated in KEK superconducting RF test facility (STF). In addition, an important issue has been recently identified. High gradient SRF cavities naturally emit field emission electron flux from the inner surface, so-called dark current. It may pass through the subsequent SRF cavity string and penetrate into the superconducting magnets placed downstream. It may heat up the superconducting coils, and may cause a quench. Therefore, further study on reliable conduction cooling and to secure the superconducting magnet operation with a keeping sufficient safety margin is quite essential. In this paper, we report the installation, the improvement achieved in STF, and the R&D progress in the study on the conduction cooling of the superconducting magnet for the ILC main linac.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Effect of Strain on the Resistivity and Thermal Conductivity of High Purity Niobium

High purity niobium (Nb) is a technologically important material for large-scale accelerator and nano-scale quantum computing applications in microwave frequency range. The high thermal conductivity and low resistivity of Nb are critical to the high performance at temperature range of 0.01–4.0 K. The presence of interstitials such as O, N, H, and C act as scattering centers and alter the mean free path, reducing resistivity and thermal conductivity, and contributing significantly to Nb's thermal performance for temperatures of 2.0 K and above. The residual resistivity ratio (RRR), defined as the ratio of the normal state resistivity at 300 K to that at 4.2 K (Nb, T c = 9.2 K), is an accepted direct estimate of the impurity content of fully recrystallized Nb. Complete re-crystallization of Nb is challenging unless very high temperatures are employed, which is often impractical, hence, in practice, dislocation and dislocation structures impact the thermal performance of Nb due to strong phonon scattering contributions. Furthermore, this paper reports on the degradation of thermal conductivity and RRR of high purity Nb large grain, single crystal with fixed impurity, varying strain, and dislocation content levels. Experimental thermal conductivity data fits the Boltzmann transport equation incorporating dislocation density.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Thermal conductivity studies of CdZnTe with varying Te excess

Cadmium Zine Telluride (CZT) has been extensively studied as a room temperature semiconductor gamma radiation detector. CZT continues to show promise as a bulk and pixelated gamma spectrometer with less than one percent energy resolution; however the fabrication costs are high. Improved yields of high quality, large CZT spectroscopy grade crystals must be achieved. CZT is grown by the Traveling Heater Method (THM) with a Te overpressure to account for vaporization losses. This procedure creates Te rich zones. During growth, boules will often cleave limiting the number of harvestable crystals. As a result, crystal growth parameter optimization was evaluated by modeling the heat flow within the system. Interestingly, Cadmium Telluride (CdTe) is used as a thermal conductivity surrogate in the absence of a thorough study of the CZT thermal properties. The current study has measured the thermal conductivity of CZT pressed powders with varying Te concentrations from 50-100% over 25-800°C to understand the variation in this parameter from CdTe. Cd0.9Zn0.1Te1.0 is the base CZT (designated 50%). CZT exhibits a thermal conductivity of nearly 1 W/mK, an order of magnitude greater than CdTe. Lastly, the thermal conductivity decreased with increasing Te concentration.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Relationship between the defect structure and fluorine-ion conductivity of La{sub 1−y}Sr{sub y}F{sub 3−y} (0 ⩽ y ⩽ 0.15) crystals according to X-ray and neutron diffraction data

The defect structure of crystals of as-grown nonstoichiometric tysonite (LaF{sub 3} type) La{sub 1−y}Sr{sub y}F{sub 3−y} phase (y = 0, 0.05, 0.07, and 0.15) has been investigated by X-ray diffraction and neutron diffraction. A concentration-driven structural transition from the β-La{sub 1−y}Sr{sub y}F{sub 3−y} modification to the α-La{sub 1−y}Sr{sub y}F{sub 3−}y modification in the range y = 0.05–0.10 has been observed for the first time. This transition correlates with the maximum of fluorine-ion conductivity (y = 0.05 ± 0.02) and the maximum in the melting curve (y = 0.07 ± 0.03). β-LaF{sub 3} and β-La{sub 0.95}Sr{sub 0.05}F{sub 2.95} crystals belong to the trigonal system (sp. gr. P3̄c1, Z = 6) and are twinned according to the merohedral twin law. Fine changes in the fluorine sublattice of β-La{sub 0.95}Sr{sub 0.05}F{sub 2.95} increase conductivity σ{sub 293K} to 3 × 10{sup −4} S/cm; hence, these crystals can be used as fluorine-conducting solid electrolytes (FCSEs) in solid-state ionics devices. Additional possibilities of ion transport over twin joints are discussed. In α-La{sub 0.85}Sr{sub 0.15}F{sub 2.85} crystal the symmetry group changes to P6{sub 3}/mmc, Z = 2; it is not twinned and its fluorine-ion conductivity is reduced.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Fluorine-ion conductivity of different technological forms of solid electrolytes R{sub 1–y}M{sub y}F{sub 3–y} (LaF{sub 3} Type ) (M = Ca, Sr, Ba; R Are Rare Earth Elements)

We have investigated the conductivity of some representatives of different technological forms of fluoride-conducting solid electrolytes R{sub 1–y}M{sub y}F{sub 3–y} (M = Ca, Sr, Ba; R are rare earth elements) with an LaF{sub 3} structure: single crystals, cold- and hot-pressing ceramics based on a charge prepared in different ways (mechanochemical synthesis, solid-phase synthesis, and fragmentation of single crystals), polycrystalline alloys, etc. It is shown (by impedance spectroscopy), that different technological forms of identical chemical composition (R, M, y) exhibit different electrical characteristics. The maximum conductivity is observed for the single-crystal form of R{sub 1–y}M{sub y}F{sub 3–y} tysonite phases, which provides (in contrast to other technological forms) the formation of true volume ion-conducting characteristics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Increase in the Fluorine-Ion Conductivity of Single Crystals of Tysonite-type CeF{sub 3} Superionic Conductor by Substituting Polarized Cd{sup 2+} Ions for Ce{sup 3+} Ions

The fluorine-ion conductivity of single crystals with a tysonite (LaF{sub 3}) structure with heterovalent isomorphic substitutions of highly polarizable Cd{sup 2+} cations with a 18-electron shell for rare earth ions Ce{sup 3+} have been studied for the first time. Ce{sub 0.995}Cd{sub 0.005}F{sub 2.995} single crystals have been grown from melt by the Bridgman technique in a fluorinating atmosphere. The fluorine-ion conductivity of single crystal is measured by impedance spectroscopy in the temperature range from 153 to 1073 K, where it increases by a factor of 10{sup 9}, approaching the value σ{sub dc} = 5 × 10{sup –2} S/cm at 1073 K. At T{sub 0} = 450 ± 20 K, the dependence σ{sub dc}(T) is split into two portions with the ion-transport activation enthalpy ΔH{sub σ} = 0.39 ± 0.01 eV (T < T{sub 0}) and ΔH{sub σ} = 0.23 ± 0.02 eV (T > T0). It is found that at T = 293 K the conductivity σ{sub dc} = 3 × 10{sup –5} S/cm of Ce{sub 0.995}Cd{sub 0.005}F{sub 2.995} crystal is higher by a factor of 10 than the conductivity of the tysonite matrix CeF{sub 3} and close to the σ{sub dc} value for Ce{sub 0.995}Sr{sub 0.005}F{sub 2.995} crystal. This finding indicates a significant effect of the substitutions of Cd{sup 2+} ions for Ce{sup 3+} on the σdc value and the advantage of Cd{sup 2+} ions over Ca{sup 2+} and Ba{sup 2+} from the viewpoint of increasing σ{sub dc}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Calculation of Thermal Conductivity Coefficients of Electrons in Magnetized Dense Matter

The solution of Boltzmann equation for plasma in magnetic field with arbitrarily degenerate electrons and nondegenerate nuclei is obtained by Chapman−Enskog method. Functions generalizing Sonine polynomials are used for obtaining an approximate solution. Fully ionized plasma is considered. The tensor of the heat conductivity coefficients in nonquantized magnetic field is calculated. For nondegenerate and strongly degenerate plasma the asymptotic analytic formulas are obtained and compared with results of previous authors. The Lorentz approximation with neglecting of electron−electron encounters is asymptotically exact for strongly degenerate plasma. For the first time, analytical expressions for the heat conductivity tensor for nondegenerate electrons in the presence of a magnetic field are obtained in the three-polynomial approximation with account of electron−electron collisions. Account of the third polynomial improved substantially the precision of results. In the two-polynomial approximation, the obtained solution coincides with the published results. For strongly degenerate electrons, an asymptotically exact analytical solution for the heat conductivity tensor in the presence of a magnetic field is obtained for the first time. This solution has a considerably more complicated dependence on the magnetic field than those in previous publications and gives a several times smaller relative value of the thermal conductivity across the magnetic field at ωτ * 0.8.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Low-temperature conductivity in CuGaS{sub 2} single crystals

CuGaS{sub 2} single crystals are grown by the Bridgman-Stockbarger method. X-ray diffraction and Raman studies are performed. It is shown that the conductivity at low temperatures has an activation mechanism: in the range of 100–300 K, impurity conduction with an acceptor activation energy of 12 meV dominates; at temperatures below 100 K, Mott conductivity, i.e., so-called hopping conductivity with a variable hop length prevails. The density of localized states and the average carrier hop length are estimated.

36 MATERIALS SCIENCE↗