Density functional theory modeling of cation diffusion in tetragonal bulk Zr O 2 : Effects of humidity and hydrogen defect complexes on cation transport
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Lee, Yueh-Lin (ORCID:0000000324776412)↗
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Divergence of Velocity Fields in Electrochemical Systems
The passage of current through electrochemical systems results in the development of concentration gradients in the electrolytic phase that can be modeled using concentrated solution theory. Application of this theory requires knowledge of three concentration-dependent transport coefficients, which are often taken to be conductivity, diffusion coefficient, and the cation transference number with respect to the solvent velocity. The governing diffusion equation for molar concentration contains two additional terms - the thermodynamic factor which is related to activity of the electrolytic species and the solvent velocity. The main advance in this paper is the derivation of an expression for the divergence of the solvent velocity. Solving this equation requires knowledge of the partial molar volume of the electrolyte. Analogous expressions are derived for the mass average and molar average velocities. These velocities occur naturally in the diffusion equation if concentration is expressed as weight fraction and mole fraction of the electrolytic species, respectively.
diffusion↗
Gifts from anomalies: Exact results for Landau phase transitions in metals
Non-Fermi liquid phenomena arise naturally near critical points of Landau ordering transitions in metallic systems, where strong fluctuations of a bosonic order parameter destroy coherent quasiparticles. Despite progress in developing controlled perturbative techniques, much of the low energy physics of such metallic quantum critical points remains poorly understood. We demonstrate that exact, non-perburbative results can be obtained for both optical transport and static susceptibilities in “Hertz-Millis” theories of Fermi surfaces coupled to critical bosons. Such models possess a large emergent symmetry and anomaly structure, which we leverage to fix these quantities. In particular, we show that in the infrared limit, the boson self energy at zero wave vector, \mathbf{q}=0 𝐪 = 0 , is a constant independent of frequency, and the real part of the optical conductivity, \sigma(\omega) σ ( ω ) , is purely a delta function Drude peak with no other corrections. Therefore, further frequency dependence in the boson self energy or optical conductivity can only come from irrelevant operators in a clean system. Exact relations between Fermi liquid parameters as the critical point is approached from the disordered phase are also obtained. The absence of a universal, power law frequency dependence in the boson self energy contrasts with previous perturbative calculations, and we explain the origin of this difference.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Semiconductor Nanostructures by Scientific Design (Final Technical Report)
We developed and used quantum simulation techniques to predict structural, electronic, optical and thermal properties affecting the scientific design of semiconductor nanostructures. We focused on the study of surfaces and interfaces at the nanoscale, in particular embedding and solvation of semiconductor nanoparticles, and provided a microscopic description of nanostructured materials in realistic environments, directly comparable with experimental conditions. We addressed three major problems: (i) the design of realistic structural models of integrated nanostructures, e.g. quantum dots embedded in solid matrices and nanostructures immersed in fluids; (ii) the development of efficient and accurate calculations to describe the excited state properties of nanostructures, beyond standard Density Functional Theory, so as to understand and predict electronic properties involved in renewable energy applications, for example solar conversion devices. In particular we developed and used methods based on a many body perturbation theory. (iii) the development of calculations of heat transport properties of nanostructured materials, for thermoelectric applications, including predictive calculations of thermal and electrical conductivity and of Seebeck coefficients. Specifically, we developed and used methods based on the Boltzmann transport equation and molecular dynamics.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Calculation of energy deposition distributions for simple geometries
When high-energy charged particles pass through a thin detector, the ionization energy loss in that detector is subject to fluctuations or straggling which must be considered in interpreting the data. Under many conditions, which depend upon the charge and energy of the incident particle and the detector geometry, the ionization energy lost by the particle is significantly different from the energy deposited in the detector. This problem divides naturally into a calculation of the energy loss that results in excitation and low-energy secondary electrons which do not travel far from their production points, and a calculation of energy loss that results in high-energy secondary electrons which can escape from the detector. The first calculation is performed using a modification of the Vavilov energy loss distribution. A cutoff energy is introduced above which all electrons are ignored and energy transferred to low energy particles is assumed to be equivalent to the energy deposited by them. For the second calculation, the trajectory of the primary particle is considered as a source of secondary high-energy electrons. The electrons from this source are transported using Monte Carlo techniques and multiple scattering theory, and the energy deposited by them in the detector is calculated. The results of the two calculations are then combined to predict the energy deposition distribution. The results of these calculations are used to predict the charge resolution of parallel-plate pulse ionization chambers that are being designed to measure the charge spectrum of heavy nuclei in the galactic cosmic-ray flux.
Watts, J. W., Jr.↗
Numerical solution of viscous reacting blunt body flows of a multicomponent mixture.
Hypersonic flow of a chemically nonequilibrium multicomponent mixture past an axisymmetric blunt body is considered on the basis of the exact Navier-Stokes and chemical rate equations. The flowfield, characterized by a sharp shock and a boundary layer, is solved numerically in the region between the shock and the body. The governing equations are first formulated in generalized orthogonal coordinates, and then recast in computational coordinates in which both the shock and the body are two straight lines and one coordinate is stretched to allow higher space resolution near the body. The thermodynamic and transport properties are obtained from the most rigorous theories and reliable data for each component and for the mixture itself. A time-marching second-order finite-difference method is used to solve the equations.
Li, C. P.↗
A two-dimensional model for the transport of pollutants in an urban basin
The distribution of an inert chemical species, carbon monoxide (CO), emitted mainly from automobile exhaust is investigated. The transport model, in analogy with the shallow water theory in fluid dynamics, considers variation of all physical quantities in the horizontal direction below the temperature inversion layer. Pollutants are found to be carried primarily by the wind; turbulent diffusion in a normal day plays only a minor role. The concentration of CO predicted by the present model for the entire Los Angeles basin is compared with observed data at nine stations. Accuracy of four different numerical schemes, the effect of turbulent diffusivity, and the source strengths are examined.
Liu, C. Y.↗
Geophysical and geochemical evolution of the lunar magma ocean
There is increasing evidence that at least the outer few hundred kilometers of the moon were melted immediately following accretion. This paper studies the evolution of this lunar magma ocean. The long time scale for solidification leads to the inference that the plagioclase-rich (ANT) lunar crust began forming, perhaps preceded by local accumulations termed 'rockbergs', at the very beginning of the magma ocean epoch. In this view the cooling and solidification of the magma ocean was primarily controlled by the rate at which heat could be conducted across the floating ANT crust. Thus the thickness of the crust was the factor controlling the lunar solidification time. Heat arising from enthalpy of crystallization was transported in the magma by convection. Mixing length theory is used to deduce the principal flow velocity (typically several cm/s) during convection. The magma ocean is deduced to have been turbulent down to a characteristic length scale of the order of 100 m, and to have overturned on a time scale of the order of 1 yr for most of the magma ocean epoch.
Herbert, F.↗
Radiation effects studies for the high-resolution spectrograph
The generation and collection of charge carriers created during the passage of energetic protons through a silicon photodiode array are modeled. Pulse height distributions of noise charge collected during exposure of a digicon type diode array to 21 and 75 MeV protons were obtained. The magnitude of charge collected by a diode from each proton event is determined not only by diffusion, but by statistical considerations involving the ionization process itself. Utilizing analytical solutions to the diffusion equation for transport of minority carriers, together with the Vavilov theory of energy loss fluctuations in thin absorbers, simulations of the pulse height spectra which follow the experimental distributions fairly well are presented and an estimate for the minority carrier diffusion length L sub d is provided.
Smith, L. C.↗
Three dimensional simulation of the operation of a hollow cathode electron emitter on the Shuttle orbiter
Several researchers have suggested using hollow cathodes as plasma contactors for electrodynamic tethers, particularly to prevent the shuttle orbiter from charging to large negative potentials. Previous studies have shown that fluid models with anomalous scattering can describe the electron transport in hollow cathode generated plasmas. An improved theory of the hollow cathode plasmas is developed and computational results using the theory are compared with laboratory experiment. Numerical predictions for a hollow cathode plasma source of the type considered for use on the shuttle are presented as are three-dimensional NASCAP/LEO calculations of the emitted ion trajectories and the resulting potentials in the vicinity of the orbiter. The computer calculations show that the hollow cathode plasma source makes vastly superior contact with the ionospheric plasma compared with either an electron gun or passive ion collection by the orbiter.
Davis, V. A.↗
Upgrade of PARC2D to include real gas effects
This paper presents a description of the changes and additions to the perfect gas PARC2D code to include chemical equilibrium effects, resulting in a code called PARCEQ2D. The work developed out of a need to have the capability of more accurately representing the flowfield surrounding the aeroassist flight experiment (AFE) vehicle. Use is made of the partition function of statistical mechanics in the evaluation of the thermochemical properties. This approach will allow the PARC code to be extended to thermal nonequilibrium when this task is undertaken in the future. The transport properties follow from formulae from the kinetic theory of gases. Results are presented for a two-dimensional AFE that compare perfect gas and real gas solutions at flight conditions, showing vast differences between the two cases.
Saladino, Anthony↗
Further study of terrain effects on the mesoscale spectrum of atmospheric motions
Wind and temperature data collected on commercial airliners are used to investigate the effects of underlying terrain on mesoscale variability. These results expand upon those of Nastrom et al., by including all available data from the Global Atmospheric Sampling Program (GASP) and by more closely focusing on the coupling of variance with the roughness of the underlying terrain over mountainous regions. The earlier results, showing that variances are larger over mountains than over oceans or plains, with greatest increases at wavelengths below about 80 km, are confirmed. Statistical tests are used to confirm that these differences are highly significant. Over mountainous regions the roughness of the underlying terrain was parameterized from topographic data and it was found that variances are highly correlated with roughness and, in the troposphere, with background windspeed. Average variances over the roughest terrain areas range up to about ten times larger than those over the oceans. These results are found to follow the scaling with stability predicted in the framework of linenar gravity wave theory. The implications of these results for vertical transports of momentum and energy, assuming they are due to gravity waves and considering the effects of intermittency and anisotroy, are also discussed.
Jasperson, W. H.↗
Superfluid transport and its applications in space
Various transport modes in superfluid helium are discussed. They include zero net mass flow and finite mass flow for pure superfluid and normal fluid flow. An attempt is made to characterize these transport modes in a common frame of reference. Two dimensionless numbers are used, namely, the dimensionless heat flux number and the dimensionless driving force number. The equations are generalized by the use of a characteristic length so that they can be applied to the transport of HE II in any geometry. The theories are then extended to applications in space. In particular, fountain effect pumps and superfluid management at zero g by vapor-liquid phase separators are discussed in detail.
Yuan, S. W. K.↗
Electron Beam Induced Luminescence of SiO2 Optical Coatings
Optical coatings of disordered thin film SiO,/SiO, samples undergoing electron beam bombardment exhibited a cathodoluminescence effect. Measurements were made of the absolute illuminance and emission spectra as functions of incident electron energy (0.2 keV to 30 keV). flux (approx. 0.1 nA/sq cm to > 100 nA/sq cm) and power (<50 nW/sq cm to > 3mW/sq cm) for coatings (approx.60 nm to approx.200 nm thick) on reflective metal substrates over a range of sample temperatures (approx.40 K to approx.400 K) and emission wavelengths (approx.260 nm to approx.5000 nm). Illuminance reached a plateau saturation intensity I(sub sat) approx. 10(exp -4)W/sq cm. scaling as [I(sub mc)/(I + I(sub mc)/I(sub sat)] as incident power I(sub mc) approached I(sub sat). Well below I(sub sat), illuminance scaled linearly with incident power for lower-energy non-penetrating radiation that deposited all of its energy in the dielectric film. At higher incident energies (> 1-5 keV) electrons penetrate the dielectric, depositing only a fraction of their energy in the dielectric film, where deposited energy scales as the ratio of film thickness to penetration range. Since electron range exhibits a peak below approx. 1 keV, the illuminance decreased with increasing energy for penetrating radiation. The temperature dependence of the illuminance. in general, increased with decreasing temperature. Changes in apparent color with temperature were also observed. Four bands in the UV/VIS/NIR range from 300 nm to 1000 nm were observed in spectral measurements; no significant luminescence was detected in a range from approx. 1000 nm to approx. 5000 nm. These different bands either increased or decreased in intensity and shifted slightly in energy with decreasing temperature. Our measurements are explained in terms of simple disordered band theory models based on atomic-scale stochastic transport of electrons in highly disordered insulating materials. The theoretical models provide a fundamental basis for understanding the dependence of cathodoluminescence on irradiation time, incident flux and energy. and sample thickness and temperature. The observed luminescence occurs when an incident high energy electron excites a valence band electron into the conduction band. Following the excitation. a complex series of transitions take place between the extended conduction states and the long-lived localized trapped states (or chromophores) associated with structural or compositional defects in the dielectric materials. Thc transport equations and models of thc spatial and energy distribution of the trapped states below the mobility edge, their occupancy, and transitions provide microscopic scale insights into this macroscopic phenomenon. Our observations and theoretical models are also compared with similar previous room temperature studies of similar SiO2 films.
Dennison, J. R.↗
Morphological-informed Thermal Property Prediction in the Engineering Domain
Using first-principle, atomic scale methods to predict thermal carrier (electron and phonon) behavior at nanoscale yields highly resolved thermal properties. Density functional theory simulations can model myriad effects on the transport of phonons and electrons (e.g., phonon and electron coupling, electron correlation, defect presence, carrier scattering), and yield thermal properties for small geometric domains such as thermal and electrical conductivity, or heat capacity. While these thermal properties are accurate in atomistic and nanoscopic systems, they must be scaled up to the microstructural domain to be a useful predictor for experimental basis, as the microscale is where myriad changes and physical phenomenon occur within a material (e.g., grain boundaries, precipitate aggregations, interfaces, defect clusters). My talk will discuss the necessity of thermal property predictions for nuclear fuels applications and more. Additionally I will discuss the necessity in developing multi-physics, multi-scale methods for future applications in predictions for not only nuclear fuels, but other materials applications.
36 MATERIALS SCIENCE↗
Relativistic spin hydrodynamics with torsion and linear response theory for spin relaxation
Using the second law of local thermodynamics and the first-order Palatini formalism, we formulate relativistic spin hydrodynamics for quantum field theories with Dirac fermions, such as QED and QCD, in a torsionful curved background. We work in a regime where spin density, which is assumed to relax much slower than other non-hydrodynamic modes, is treated as an independent degree of freedom in an extended hydrodynamic description. Spin hydrodynamics in our approach contains only three non-hydrodynamic modes corresponding to a spin vector, whose relaxation time is controlled by a new transport coefficient: the rotational viscosity. We study linear response theory and observe an interesting mode mixing phenomenon between the transverse shear and the spin density modes. We propose several field-theoretical ways to compute the spin relaxation time and the rotational viscosity, via the Green-Kubo formula based on retarded correlation functions.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Energy Justice: Key Concepts and Metrics Relevant to EERE Transportation Projects
This report includes definitions of energy justice and equity within the framework of transportation technologies and deployment, discusses tenets of energy justice aimed to foster equity in energy and transportation projects, and provides a systematic approach to move equity and justice from theory to practice. The report also includes a focused overview of tools that may be relevant to addressing equity in EERE transportation projects (e.g., those that may help prioritize underrepresented groups or areas of intervention).
ADVANCED PROPULSION SYSTEMS↗
Kohn anomalies and phonon anharmonicity in iridium
Elemental iridium presents surprising challenges for both inelastic neutron scattering (INS) and theoretical thermal transport calculations due to its high neutron absorption cross-section and strong electron-phonon interactions, respectively. Here, in this study, we overcome these challenges to measure temperature-dependent phonon dispersion curves, compare these with calculations based on density functional theory (DFT), and ultimately examine the electron-phonon limited transport behaviors of this material. Our DFT calculations demonstrate Kohn anomalies, near the 𝐾 point of the iridium Brillouin zone, indicating coupling between electrons and phonons. Strong electron-phonon coupling can compete with anharmonic effects to determine electrical and thermal transport behaviors and make the Kohn anomalies challenging to observe. Nonetheless, our INS measurements map these anomalies and other dispersion features over the Brillouin zone from 100 to 700 K. These measurements also uncover unexpectedly large mode specific Grüneisen parameters obtained from the temperature-dependent phonon energies, highlighting strong anharmonicity in iridium. DFT-based Boltzmann transport calculations demonstrate how anharmonicity and electron-phonon couplings determine electronic and lattice transport behaviors. Furthermore, we correlate the Kohn anomalies with calculated electron-phonon nesting functions, Fermi surfaces, and DFT-derived coupling strengths. This study provides detailed insights into the temperature-dependent mode-resolved lattice dynamics and anharmonicity, transport behavior, and electron-phonon interactions.
DFT↗