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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Tl 3 VSe 4

We explore the microscopic mechanisms of ultralow lattice thermal conductivity ($\kappa_{l}$) in Tl$_{3}$VSe$_{4}$~by combining a first-principles density-functional theory (DFT) based framework of anharmonic lattice dynamics with the Peierls-Boltzmann transport equation (PBTE) for phonons. We include contributions of the three- and four-phonon scattering processes to the phonon lifetimes as well as the temperature-dependent anharmonic renormalization of phonon energies arising from an unusually strong quartic anharmonicity in Tl$_{3}$VSe$_{4}$. In contrast to a recent report by Mukhopadhyay~\etal [\textcolor{blue}{Science 360, 1455 (2018)}] which suggested that a significant contribution to $\kappa_{l}$ arises from random walks among uncorrelated oscillators, we show that particle-like propagation of phonon excitations can successfully explain the experimentally observed ultralow $\kappa_{l}$. Our results are also supported by explicit calculations of the off-diagonal terms of the heat-current operator, which are found to be small and indicate that wave-like tunneling of heat-carrying vibrations is of minor importance. Our results (i) resolve the discrepancy between the theoretical and experimental $\kappa_{l}$, (ii) offer new insights into the minimum $\kappa_{l}$ achievable in \TlVSe, and (iii) highlight the importance of high-order anharmonicity in low-$\kappa_{l}$ systems. The methodology demonstrated here may be used to resolve the discrepancies between the experimentally measured and the theoretically calculated $\kappa_{l}$ in skutterides and perovskites, as well as to understand the glasslike $\kappa_{l}$ in complex crystals with strong anharmonicity, leading towards the goal of rational design of new materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Probing the Partonic Degrees of Freedom in High-Multiplicity p–Pb collisions at √ s NN = 5.02 TeV

We investigate the role of partonic degrees of freedom in high-multiplicity p–Pb collisions at √ s NN = 5.02 TeV carried out at the Large Hadron Collider (LHC) by studying the production and collective flow of identified hadrons at intermediate p T via the coalescence of soft partons from the viscous hydrodynamics (VISH 2 + 1) and hard partons from the energy loss model, linear Boltzmann transport (LBT). We find that combining these intermediate p T hadrons with the low p T hadrons from the hydrodynamically expanding fluid and high p T hadrons from the fragmentation of quenched jets, the resulting hydro-dynamics-coalescence-fragmentation model provides a nice description of measured p T spectra and differential elliptic flow v 2 (p T ) of pions, kaons, and protons over the p T range from 0 to 6 GeV. We further demonstrate the necessity of including the quark coalescence contribution to reproduce the experimentally observed approximate number of constituent quark scaling of hadron v 2 at intermediate p T . Furthermore, our results thus indicate the importance of partonic degrees of freedom and also hint at the possible formation of quark-gluon plasma in high-multiplicity p–Pb collisions at the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Thermal conductivity of the quasi-one-dimensional materials TaSe 3 and ZrTe 3

The high breakdown current densities and resilience to scaling of the metallic transition metal trichalcogenides TaSe 3 and ZrTe 3 make them of interest for possible interconnect applications, and it motivates this study of their thermal conductivities and phonon properties. These crystals consist of planes of strongly bonded one-dimensional chains more weakly bonded to neighboring chains. Phonon dispersions and the thermal conductivity tensors are calculated using density functional theory combined with an iterative solution of the phonon Boltzmann transport equation. The phonon velocities and the thermal conductivities of TaSe 3 are considerably more anisotropic than those of ZrTe 3 . The maximum LA velocity in ZrTe 3 occurs in the cross-chain direction, and this is consistent with the strong cross-chain bonding that gives rise to large Fermi velocities in that direction. The thermal conductivities are similar to those of other metallic two-dimensional transition metal dichalcogenides. At room temperature, a significant portion of the heat is carried by the optical modes. In the low frequency range, the phonon lifetimes and mean free paths in TaSe 3 are considerably shorter than those in ZrTe 3 . Here, we find that the shorter lifetimes in TaSe 3 are consistent with the presence of lower frequency optical branches and zone-folding features in the acoustic branches that arise due to the doubling of the TaSe 3 unit cell within the plane.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electronic Band Structure of a Superconducting Nickelate Probed by the Seebeck Coefficient in the Disordered Limit

Superconducting nickelates are a new family of strongly correlated electron materials with a phase diagram closely resembling that of superconducting cuprates. While analogy with the cuprates is natural, very little is known about the metallic state of the nickelates, making these comparisons difficult. We probe the electronic dispersion of thin-film superconducting five-layer ( n = 5 ) and metallic three-layer ( n = 3 ) nickelates by measuring the Seebeck coefficient S . We find a temperature-independent and negative S / T for both n = 5 and n = 3 nickelates. These results are in stark contrast to the strongly temperature-dependent S / T measured at similar electron filling in the cuprate La 1.36 Nd 0.4 Sr 0.24 CuO 4 . The electronic structure calculated from density-functional theory can reproduce the temperature dependence, sign, and amplitude of S / T in the nickelates using Boltzmann transport theory. This demonstrates that the electronic structure obtained from first-principles calculations provides a reliable description of the fermiology of superconducting nickelates and suggests that, despite indications of strong electronic correlations, there are well-defined quasiparticles in the metallic state. Finally, we explain the differences in the Seebeck coefficient between nickelates and cuprates as originating in strong dissimilarities in impurity concentrations. Our study demonstrates that the high elastic scattering limit of the Seebeck coefficient reflects only the underlying band structure of a metal, analogous to the high magnetic field limit of the Hall coefficient. This opens a new avenue for Seebeck measurements to probe the electronic band structures of relatively disordered quantum materials. Published by the American Physical Society 2024

Grissonnanche, G. (ORCID:0000000251153125)↗
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 OSTI2022

MPACT Software Management Plan (V.4.3)

The MPACT code solves a discretized form of the Boltzmann transport equation on a wide variety of geometries and is distributed with a multigroup neutron cross section library. MPACT provides an advanced geometrically resolved neutral-particle transport capability to solve the flux distribution throughout the entire problem geometry, and it can model the isotopic depletion, decay, and activation of materials. The flux solution in MPACT is provided using a 2D/1D synthesis method within the framework of the 3D coarse mesh finite difference (CMFD) method for which axial and radial correction factors are obtained from 2D method of characteristics (MOC) and 1D nodal expansion method (NEM), PN, or SN. Other key characteristics of the MPACT code include the subgroup method and the embedded self-shielding method (ESSM) for resonance treatment, depletion capability based on the ORIGEN exponential matrix method, and a simplified thermal-hydraulics method for temperature/fluid feedback. The sole purpose of the simplified feedback model is to provide a mechanism for testing during code development and to provide a limited capability for educational applications. Work performed at the code level supports the VERA-QA-001, quality assurance program plan (QAPP) and VERA-QA-002, VERA Software Quality Assurance Plan.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

An Ab Initio Molecular Dynamics Study of Key Thermodynamic Input Parameters for Computer Simulation of U-6Nb Solidification

The key to metallic fuel development is the fabrication of uranium metal and alloys into fuel forms. U-Nb alloys are one of the best candidates for a metallic fuel alloy with high-temperature strength sufficient to support the core, acceptable nuclear properties, good fabricability, and compatibility with usable coolant media. Melt processing has been a key component of the metallic fuel cycle, and process models require thermophysical parameters at elevated temperatures, particularly above the melting temperatures, regarding which experimental data are scarce, for accurate simulations and process development. By means of ab initio density-functional theory (DFT) quantum molecular dynamics (QMD), we have calculated the main thermophysical parameters—the density, thermal expansion coefficient, specific heat, thermal conductivity, melting temperature, latent heat of fusion, and viscosity—used in the modeling of the U-6 wt.% Nb alloy casting. The melting temperature of the U-6 wt.% Nb alloy at ambient pressure is obtained by means of QMD simulations using the Z-method. The ambient volume change and latent heat of melting of U-6 wt.% Nb are also derived from QMD simulations in conjunction with analytical fitting for the energy and pressure. The thermal conductivity for the solid U-Nb alloy is calculated from the semi-classical Boltzmann transport equation combined with an estimate of the electron relaxation time obtained from DFT simulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1968

Nonlinear interactions of electromagnetic waves with a thermally generated cesium plasma.

The interaction of a large‐amplitude disturbing wave with a thermally generated, highly ionized cesium plasma has been investigated using a small‐amplitude sensing wave as a probe. The subsequent interaction between the disturbing and sensing waves is related to the plasma electron temperature. The plasma was contained in a magnetic field of 500–1000 G and had an electron plasma frequency near 10 GHz and an electron gyromagnetic frequency around 2 GHz. The sensing wave was a 10 GHz plane wave of approximately 1.5 mW input power and the disturbing wave was 7.5 GHz plane wave of about 1.2 W peak power. Measurements of the sensing‐wave transmitted power were made using standard microwave techniques. A notch filter in the sensing‐wave receiving circuit reduced the scattered disturbing‐wave interference to an immeasurably low level. Langmuir probes were used to detect disturbing‐wave modulation and to measure plasma temperatures and densities. Measurements of the interaction were correlated with a solution of the Boltzmann transport equation for a perturbed Maxwellian distribution function with binary Coulomb collisions.

Jack G Hewitt, Jr↗
NASA NTRS1976

Magnetic monopoles and cosmology

The number density of magnetic monopoles is calculated in the framework of big-bang cosmology on the basis of a solution to the Boltzmann transport equation in evolutionary cosmological models. The product of the mass and the transition probability of the annihilation process for magnetic monopoles is obtained relative to those for protons and is shown to be greater than about 10 to the 20th power. Based on this result, two likely conclusions are made: (1) monopoles exist, but possess a pole-antipole bound state with binding energy of the order of the monopole rest mass; or (2) magnetic monopoles do not exist.

Adams, P. J.↗
NASA NTRS1985

Calculation of recoil implantation profiles using known range statistics

A method has been developed to calculate the depth distribution of recoil atoms that result from ion implantation onto a substrate covered with a thin surface layer. The calculation includes first order recoils considering projected range straggles, and lateral straggles of recoils but neglecting lateral straggles of projectiles. Projectile range distributions at intermediate energies in the surface layer are deduced from look-up tables of known range statistics. A great saving of computing time and human effort is thus attained in comparison with existing procedures. The method is used to calculate recoil profiles of oxygen from implantation of arsenic through SiO2 and of nitrogen from implantation of phosphorus through Si3N4 films on silicon. The calculated recoil profiles are in good agreement with results obtained by other investigators using the Boltzmann transport equation and they also compare very well with available experimental results in the literature. The deviation between calculated and experimental results is discussed in relation to lateral straggles. From this discussion, a range of surface layer thickness for which the method applies is recommended.

Fung, C. D.↗
NASA NTRS1986

Stoichiometric disturbances in compound semiconductors due to ion implantation

A method is developed to calculate the depth distribution of the local stoichiometric disturbance (SD) resulting from ion implantation in binary-compound substrates. The calculation includes first-order recoils considering projected range straggle of projectiles and recoils and lateral straggle of recoils. The method uses tabulated final-range statistics to infer the projectile range distributions at intermediate energies. This approach greatly simplifies the calculation with little compromise on accuracy as compared to existing procedures. As an illustration, the SD profile is calculated for implantation of boron, silicon, and aluminum in silicon carbide. The results for the latter case suggest that the SD may be responsible for otherwise unexplained distortions in the annealed aluminum profile. A comparison with calculations by other investigators using the Boltzmann transport equation shows good agreement.

Avila, R. E.↗
NASA NTRS1987

The physics of charge separation preceding lightning strokes in thunderclouds

The physics of charge separation preceding lightning strokes in thunderclouds is presented by three types of arguments: An explanation is given for the aggregation of electrical charges of like sign overcoming Coulomb repulsion by attraction due to exchange interaction. The latter is well known in quantum mechanics from the theories of the nuclear bond and the covalent bond. A classical electrostatic model of charge balls of segregated positive and negative charges in the thundercloud is presented. These charge balls can only be maintained in temporarily stable locations by a containing vortex. Because they will be of different sizes and masses, they will stabilize at different altitudes when drag forces are included with the given electrostatic force. The question of how the charges become concentrated again after lightning discharges is approached by means of the collisional Boltzmann transport equation to explain quasi-periodic recharging. It is shown that solutions cannot be separable in both position and time if they are to represent aggregation.

Kyrala, Ali↗
NASA NTRS1989

Solid state photomultiplier for astronomy, phase 2

Epitaxial layers with varying donor concentration profiles were grown on silicon substrate wafers using chemical vapor deposition (CVD) techniques, and solid state photomultiplier (SSPM) devices were fabricated from the wafers. Representative detectors were tested in a low background photon flux, low temperature environment to determine the device characteristics for comparison to NASA goals for astronomical applications. The SSPM temperatures varied between 6 and 11 K with background fluxes in the range from less than 5 x 10 to the 6th power to 10 to the 13th power photons/square cm per second at wavelengths of 3.2 and 20 cm. Measured parameters included quantum efficiency, dark count rate and bias current. Temperature for optimal performance is 10 K, the highest ever obtained for SSPMs. The devices exhibit a combination of the lowest dark current and highest quantum efficiency yet achieved. Experimental data were reduced, analyzed and used to generate recommendations for future studies. The background and present status of the microscopic theory of SSPM operation were reviewed and summarized. Present emphasis is on modeling of the avalanche process which is the basis for SSPM operation. Approaches to the solution of the Boltzmann transport equation are described and the treatment of electron scattering mechanisms is presented. The microscopic single-electron transport theory is ready to be implemented for large-scale computations.

Besser, P. J.↗
NASA NTRS1992

Electromagnetic scattering in clouds

Techniques used to explain the nature of the optical effects of clouds on the light produced by lightning include a Monte Carlo simulation, an equivalent medium approach, and methods based on Boltzmann transport theory. A cuboidal cloud has been considered using transform methods and a diffusion approximation. Many simplifying assumptions have been used by authors to make this problem tractable. In this report, the cloud will have a spherical shape and its interior will consist of a uniform distribution of identical spherical water droplets. The source will be modeled as a Hertz dipole, electric or magnetic, inside or outside the cloud. An impulsive source is used. Superposition may be employed to obtain a sinusoid within an envelope which describes a lightning event. The problem is investigated by transforming to the frequency domain, obtaining Green's functions, and then using the Cagniard-DeHoop method to symbolically recover the time domain solution.

Solakiewicz, Richard↗
NASA NTRS1994

Diffusion model for lightning radiative transfer

A one-speed Boltzmann transport theory, with diffusion approximations, is applied to study the radiative transfer properties of lightning in optically thick thunderclouds. Near-infrared (lambda = 0.7774 micrometers) photons associated with a prominent oxygen emission triplet in the lightning spectrum are considered. Transient and spatially complex lightning radiation sources are placed inside a rectangular parallelepiped thundercloud geometry and the effects of multiple scattering are studied. The cloud is assumed to be composed of a homogeneous collection of identical spherical water droplets, each droplet a nearly conservative, anisotropic scatterer. Conceptually, we treat the thundercloud like a nuclear reactor, with photons replaced by neutrons, and utilize standard one-speed neutron diffusion techniques common in nuclear reactor analyses. Valid analytic results for the intensity distribution (expanded in spherical harmonics) are obtained for regions sufficiently far from sources. Model estimates of the arrival-time delay and pulse width broadening of lightning signals radiated from within the cloud are determined and the results are in good agreement with both experimental data and previous Monte Carlo estimates. Additional model studies of this kind will be used to study the general information content of cloud top lightning radiation signatures.

Koshak, William J.↗
NASA NTRS1961

Consistent Pl Analysis of Aqueous Uranium-235 Critical Assemblies

The lethargy-dependent equations of the consistent Pl approximation to the Boltzmann transport equation for slowing down neutrons have been used as the basis of an IBM 704 computer program. Some of the effects included are (1) linearly anisotropic center of mass elastic scattering, (2) heavy element inelastic scattering based on the evaporation model of the nucleus, and (3) optional variation of the buckling with lethargy. The microscopic cross-section data developed for this program covered 473 lethargy points from lethargy u = 0 (10 Mev) to u = 19.8 (0.025 ev). The value of the fission neutron age in water calculated here is 26.5 square centimeters; this value is to be compared with the recent experimental value given as 27.86 square centimeters. The Fourier transform of the slowing-down kernel for water to indium resonance energy calculated here compared well with the Fourier transform of the kernel for water as measured by Hill, Roberts, and Fitch. This method of calculation has been applied to uranyl fluoride - water solution critical assemblies. Theoretical results established for both unreflected and fully reflected critical assemblies have been compared with available experimental data. The theoretical buckling curve derived as a function of the hydrogen to uranium-235 atom concentration for an energy-independent extrapolation distance was successful in predicting the critical heights of various unreflected cylindrical assemblies. The critical dimensions of fully water-reflected cylindrical assemblies were reasonably well predicted using the theoretical buckling curve and reflector savings for equivalent spherical assemblies.

Fieno, Daniel↗
NASA NTRS2001

A Hydrodynamic Theory for Spatially Inhomogeneous Semiconductor Lasers: Microscopic Approach

Starting from the microscopic semiconductor Bloch equations (SBEs) including the Boltzmann transport terms in the distribution function equations for electrons and holes, we derived a closed set of diffusion equations for carrier densities and temperatures with self-consistent coupling to Maxwell's equation and to an effective optical polarization equation. The coherent many-body effects are included within the screened Hartree-Fock approximation, while scatterings are treated within the second Born approximation including both the in- and out-scatterings. Microscopic expressions for electron-hole (e-h) and carrier-LO (c-LO) phonon scatterings are directly used to derive the momentum and energy relaxation rates. These rates expressed as functions of temperatures and densities lead to microscopic expressions for self- and mutual-diffusion coefficients in the coupled density-temperature diffusion equations. Approximations for reducing the general two-component description of the electron-hole plasma (EHP) to a single-component one are discussed. In particular, we show that a special single-component reduction is possible when e-h scattering dominates over c-LO phonon scattering. The ambipolar diffusion approximation is also discussed and we show that the ambipolar diffusion coefficients are independent of e-h scattering, even though the diffusion coefficients of individual components depend sensitively on the e-h scattering rates. Our discussions lead to new perspectives into the roles played in the single-component reduction by the electron-hole correlation in momentum space induced by scatterings and the electron-hole correlation in real space via internal static electrical field. Finally, the theory is completed by coupling the diffusion equations to the lattice temperature equation and to the effective optical polarization which in turn couples to the laser field.

Li, Jianzhong↗