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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Equation of state of boron nitride combining computation, modeling, and experiment

The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and experimental capabilities to investigate warm-dense boron nitride (BN). The simulation methodologies include path integral Monte Carlo (PIMC), several density functional theory (DFT) molecular dynamics methods [plane-wave pseudopotential, Fermi operator expansion (FOE), and spectral quadrature (SQ)], activity expansion (actex), and all-electron Green's function Korringa-Kohn-Rostoker (mecca), and compute the pressure and internal energy of BN over a broad range of densities and temperatures. Our experiments were conducted at the Omega laser facility and the Hugoniot response of BN to unprecedented pressures (1200–2650 GPa). The EOSs computed using different methods cross validate one another in the warm-dense matter regime, and the experimental Hugoniot data are in good agreement with our theoretical predictions. By comparing the EOS results from different methods, we assess that the largest discrepancies between theoretical predictions are ≲ 4% in pressure and ≲ 3% in energy and occur at 10 6 K, slightly below the peak compression that corresponds to the K -shell ionization regime. At these conditions, we find remarkable consistency between the EOS from DFT calculations performed on different platforms and using different exchange-correlation functionals and those from PIMC using free-particle nodes. This provides strong evidence for the accuracy of both PIMC and DFT in the high-pressure, high-temperature regime. Moreover, the recently developed SQ and FOE methods produce EOS data that have significantly smaller statistical error bars than PIMC, and so represent significant advances for efficient computation at high temperatures. The shock Hugoniot predicted by PIMC, actex, and mecca shows a maximum compression ratio of 4.55 ± 0.05 for an initial density of 2.26 g/cm 3 , higher than the Thomas-Fermi predictions by about 5%. In addition, we construct tabular EOS models that are consistent with the first-principles simulations and the experimental data. Our findings clarify the ionic and electronic structure of BN over a broad range of temperatures and densities and quantify their roles in the EOS and properties of this material. The tabular models may be utilized for future simulations of laser-driven experiments that include BN as a candidate ablator material.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Remote sensing of earth terrain

In remote sensing, the encountered geophysical media such as agricultural canopy, forest, snow, or ice are inhomogeneous and contain scatters in a random manner. Furthermore, weather conditions such as fog, mist, or snow cover can intervene the electromagnetic observation of the remotely sensed media. In the modelling of such media accounting for the weather effects, a multi-layer random medium model has been developed. The scattering effects of the random media are described by three-dimensional correlation functions with variances and correlation lengths corresponding to the fluctuation strengths and the physical geometry of the inhomogeneities, respectively. With proper consideration of the dyadic Green's function and its singularities, the strong fluctuation theory is used to calculate the effective permittivities which account for the modification of the wave speed and attenuation in the presence of the scatters. The distorted Born approximation is then applied to obtain the correlations of the scattered fields. From the correlation of the scattered field, calculated is the complete set of scattering coefficients for polarimetric radar observation or brightness temperature in passive radiometer applications. In the remote sensing of terrestrial ecosystems, the development of microwave remote sensing technology and the potential of SAR to measure vegetation structure and biomass have increased effort to conduct experimental and theoretical researches on the interactions between microwave and vegetation canopies. The overall objective is to develop inversion algorithms to retrieve biophysical parameters from radar data. In this perspective, theoretical models and experimental data are methodically interconnected in the following manner: Due to the complexity of the interactions involved, all theoretical models have limited domains of validity; the proposed solution is to use theoretical models, which is validated by experiments, to establish the region in which the radar response is most sensitive to the parameters of interest; theoretically simulated data will be used to generate simple invertible models over the region. For applications to the remote sensing of sea ice, the developed theoretical models need to be tested with experimental measurements. With measured ground truth such as ice thickness, temperature, salinity, and structure, input parameters to the theoretical models can be obtained to calculate the polarimetric scattering coefficients for radars or brightness temperature for radiometers and then compare theoretical results with experimental data. Validated models will play an important role in the interpretation and classification of ice in monitoring global ice cover from space borne remote sensors in the future. We present an inversion algorithm based on a recently developed inversion method referred to as the Renormalized Source-Type Integral Equation approach. The objective of this method is to overcome some of the limitations and difficulties of the iterative Born technique. It recasts the inversion, which is nonlinear in nature, in terms of the solution of a set of linear equations; however, the final inversion equation is still nonlinear. The derived inversion equation is an exact equation which sums up the iterative Neuman (or Born) series in a closed form and, thus, is a valid representation even in the case when the Born series diverges; hence, the name Renormalized Source-Type Integral Equation Approach.

Yueh, Herng-Aung↗
NASA NTRS1999

Improving the Accuracy of Quadrature Method Solutions of Fredholm Integral Equations That Arise from Nonlinear Two-Point Boundary Value Problems

In this paper we are concerned with high-accuracy quadrature method solutions of nonlinear Fredholm integral equations of the form y(x) = r(x) + definite integral of g(x, t)F(t,y(t))dt with limits between 0 and 1,0 less than or equal to x les than or equal to 1, where the kernel function g(x,t) is continuous, but its partial derivatives have finite jump discontinuities across x = t. Such integral equations arise, e.g., when one applied Green's function techniques to nonlinear two-point boundary value problems of the form y "(x) =f(x,y(x)), 0 less than or equal to x less than or equal to 1, with y(0) = y(sub 0) and y(l) = y(sub l), or other linear boundary conditions. A quadrature method that is especially suitable and that has been employed for such equations is one based on the trepezoidal rule that has a low accuracy. By analyzing the corresponding Euler-Maclaurin expansion, we derive suitable correction terms that we add to the trapezoidal rule, thus obtaining new numerical quadrature formulas of arbitrarily high accuracy that we also use in defining quadrature methods for the integral equations above. We prove an existence and uniqueness theorem for the quadrature method solutions, and show that their accuracy is the same as that of the underlying quadrature formula. The solution of the nonlinear systems resulting from the quadrature methods is achieved through successive approximations whose convergence is also proved. The results are demonstrated with numerical examples.

Sidi, Avram↗
NASA NTRS1999

Improving the Accuracy of Quadrature Method Solutions of Fredholm Integral Equations that Arise from Nonlinear Two-Point Boundary Value Problems

In this paper we are concerned with high-accuracy quadrature method solutions of nonlinear Fredholm integral equations of the form y(x) = r(x) + integral(0 to 1) g(x,t) F(t, y(t)) dt, 0 less than or equal to x less than or equal to 1, where the kernel function g(x,t) is continuous, but its partial derivatives have finite jump discontinuities across x = t. Such integrals equations arise, e.g., when one applies Green's function techniques to nonlinear two-point boundary value problems of the form U''(x) = f(x,y(x)), 0 less than or equal to x less than or equal to 1, with y(0) = y(sub 0) and g(l) = y(sub 1), or other linear boundary conditions. A quadrature method that is especially suitable and that has been employed for such equations is one based on the trapezoidal rule that has a low accuracy. By analyzing the corresponding Euler-Maclaurin expansion, we derive suitable correction terms that we add to the trapezoidal thus obtaining new numerical quadrature formulas of arbitrarily high accuracy that we also use in defining quadrature methods for the integral equations above. We prove an existence and uniqueness theorem for the quadrature method solutions, and show that their accuracy is the same as that of the underlying quadrature formula. The solution of the nonlinear systems resulting from the quadrature methods is achieved through successive approximations whose convergence is also proved. The results are demonstrated with numerical examples.

Sidi, Avram↗
NASA NTRS2003

Analysis of Photothermal Characterization of Layered Materials: Design of Optimal Experiments

In this paper numerical calculations are presented for the steady-periodic temperature in layered materials and functionally-graded materials to simulate photothermal methods for the measurement of thermal properties. No laboratory experiments were performed. The temperature is found from a new Green s function formulation which is particularly well-suited to machine calculation. The simulation method is verified by comparison with literature data for a layered material. The method is applied to a class of two-component functionally-graded materials and results for temperature and sensitivity coefficients are presented. An optimality criterion, based on the sensitivity coefficients, is used for choosing what experimental conditions will be needed for photothermal measurements to determine the spatial distribution of thermal properties. This method for optimal experiment design is completely general and may be applied to any photothermal technique and to any functionally-graded material.

Cole, Kevin D.↗
DOE OSTI2021

Electronic structure of chromium trihalides beyond density functional theory

In this work, we explore the electronic band structure of freestanding monolayers of chromium trihalides Cr X 3 , X = Cl, Br, I, within an advanced ab initio theoretical approach based on the use of Green's function functionals. We compare the local density approximation with the quasiparticle self-consistent GW (QS GW ) approximation and its self-consistent extension ( QS G W ^ ) by solving the particle-hole ladder Bethe-Salpeter equations to improve the effective interaction W . We show that, at all levels of theory, the valence band consistently changes shape in the sequence Cl → Br → I , and the valence band maximum shifts from the M point to the Γ point. By analyzing the dynamic and momentum-dependent self-energy, we show that QS G W ^ adds to the localization of the systems in comparison with QS GW , thereby leading to a narrower band and reduced amount of halogens in the valence band manifold. Further analysis shows that X = Cl is most strongly correlated, and X = I is least correlated (most bandlike) as the hybridization between Cr d and X p enhances in the direction Cl → Br → I . For CrBr 3 and CrI 3 , we observe remarkable differences between the QS GW and QS G W ^ valence band structures, while their eigenfunctions are very similar. We show that weak perturbations, like moderate strain, weak changes to the d - p hybridization, and adding small U , can flip the valence band structures between these two solutions in these materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Computational Nuclear Physics and Post Hartree-Fock Methods

We present a computational approach to infinite nuclear matter employing Hartree-Fock theory, many-body perturbation theory and coupled cluster theory. These lectures are closely linked with those of chapters 9, 10 and 11 and serve as input for the correlation functions employed in Monte Carlo calculations in chapter 9, the in-medium similarity renormalization group theory of dense fermionic systems of chapter 10 and the Green's function approach in chapter 11. We provide extensive code examples and benchmark calculations, allowing thereby an eventual reader to start writing her/his own codes. We start with an object-oriented serial code and end with discussions on strategies for porting the code to present and planned high-performance computing facilities.

Lietz, Justin↗
NASA NTRS1978

Global crustal response model

A computer program was developed for calculating the radial displacement due to the body tide as a function of spatial position and time. The positions of the moon and sun were evaluated by means of the Hill-Brown and Newcomb theories, respectively. Green's functions were utilized to simulate the elastic Earth responses due to point loads, a convolution program has been developed to evaluate the elastic Earth responses due to ocean loading by a given ocean tide constituent. These responses include radial and horizontal displacement, tilt and gravity acceleration, and strain tensor components.

Source record↗
NASA NTRSDate not supplied

Effect of Flight on the Noise from Turbulent Jets in the Generalized Acoustic Analogy

This paper presents an extension of a noise prediction method for static jets based on the Generalized Acoustic Analogy to include a non-zero ambient stream to simulate the effects of flight. Extended formulae for the propagator functions, source terms and the far-field acoustic spectrum are derived. The formulations of the equation and the boundary conditions for numerical solution of the scalar adjoint Green’s function in the presence of a non-zero ambient stream are also given. Wherever possible, the corresponding equations in the original papers for the static case and their extensions to include a flight stream are identified. The extended formulation is implemented into an existing code and used to make predictions of the effect of the flight stream on the observed far-field noise for a series of subsonic, unheated, axisymmetric jets over a range of jet-exit and free-stream velocities using Reynolds-averaged Navier-Stokes flow solutions as input. The predictions are compared with data from experiments conducted at NASA Glenn Research Center which extend a fundamental jet noise database to include a flight stream of various speeds. Descriptions of the experimental setup, data acquisition, post-processing and corrections applied to account for the external shear-layer are given. It is shown that the acoustic analogy-based method can provide reasonably good predictions of the impact of an external flight stream on the spectral characteristics of noise from unheated round jets.

Jet noise↗
NASA NTRSDate not supplied

Effect of Flight on the Noise from Turbulent Jets in the Generalized Acoustic Analogy

This paper presents an extension of a noise prediction method for static jets based on the Generalized Acoustic Analogy to include a non-zero ambient stream to simulate the effects of flight. Extended formulae for the propagator functions, source terms and the far-field acoustic spectrum are derived. The formulations of the equation and the boundary conditions for numerical solution of the scalar adjoint Green’s function in the presence of a non-zero ambient stream are also given. Wherever possible, the corresponding equations in the original papers for the static case and their extensions to include a flight stream are identified. The extended formulation is implemented into an existing code and used to make predictions of the effect of the flight stream on the observed far-field noise for a series of subsonic, unheated, axisymmetric jets over a range of jet-exit and free-stream velocities using Reynolds-averaged Navier-Stokes flow solutions as input. The predictions are compared with data from experiments conducted at NASA Glenn Research Center which extend a fundamental jet noise database to include a flight stream of various speeds. Descriptions of the experimental setup, data acquisition, post-processing and corrections applied to account for the external shear-layer are given. It is shown that the acoustic analogy-based method can provide reasonably good predictions of the impact of an external flight stream on the spectral characteristics of noise from unheated round jets.

Jet noise↗
NASA NTRSDate not supplied

Effect of Flight on the Noise from Turbulent Jets in the Generalized Acoustic Analogy

This presents an extension of a noise prediction method for static jets based on the Generalized Acoustic Analogy to include a non-zero ambient stream to simulate the effects of flight. Extended formulae for the propagator functions, source terms and the far-field acoustic spectrum are derived. The formulations of the equation and the boundary conditions for numerical solution of the scalar adjoint Green’s function in the presence of a non-zero ambient stream are also given. Wherever possible, the corresponding equations in the original papers for the static case and their extensions to include a flight stream are identified. The extended formulation is implemented into an existing code and used to make predictions of the effect of the flight stream on the observed far-field noise for a series of subsonic, unheated, axisymmetric jets over a range of jet-exit and free-stream velocities using Reynolds-averaged Navier-Stokes flow solutions as input. The predictions are compared with data from experiments conducted at NASA Glenn Research Center which extend a fundamental jet noise database to include a flight stream of various speeds. Descriptions of the experimental setup, data acquisition, post-processing and corrections applied to account for the external shear-layer are given. It is shown that the acoustic analogy-based method can provide reasonably good predictions of the impact of an external flight stream on the spectral characteristics of noise from unheated round jets.

Jet noise↗
DOE OSTI2017

Finite-frequency Sensitivity Kernels in Spherical Geometry for Time–Distance Helioseismology

The inference of internal properties of the Sun from surface measurements of wave travel times is the goal of time–distance helioseismology. A critical step toward the accurate interpretation of shifts in travel time is the computation of sensitivity functions linking seismic measurements to internal structure. Here we calculate finite-frequency sensitivity kernels in spherical geometry for two-point measurements of travel time. We numerically build Green’s function by solving for it at each frequency and each degree of spherical harmonic and summing over all these pieces. These computations are performed in parallel (“embarrassingly”), thereby achieving significant speedup in wall-clock time. Kernels are calculated by invoking the first-order Born approximation connecting deviations in the wave field to perturbations in the operator. Validated flow kernels are shown to produce travel times within 0.47% of the true value for uniform flows up to 750 m s{sup −1}. We find that travel time can be obtained with errors of 1 ms or less for flows having magnitudes similar to meridional circulation. Alongside flows, we also compute and validate a sensitivity kernel for perturbations in sound speed. These accurate sensitivity kernels might improve the current inferences of subsurface flows significantly.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

The coordination chemistry of oxide and nanocarbon materials

Understanding how a ligand affects the steric and electronic properties of a metal is the cornerstone of the inorganic chemistry enterprise. What happens when the ligand is an extended surface? This question is central to the design and implementation of state-of-the-art functional materials containing transition metals. Here, this perspective will describe how these two very different sets of extended surfaces can form well-defined coordination complexes with metals. In the Green formalism, functionalities on oxide surfaces react with inorganics to form species that contain X-type or LX-type interactions between the metal and the oxide. Carbon surfaces are neutral L-type ligands; this perspective focuses on carbons that donate six electrons to a metal. The nature of this interaction depends on the curvature, and thereby orbital overlap, between the metal and the extended π-system from the nanocarbon.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Equation of state for 304L stainless steel

Here, a new equation of state for 304L stainless steel has been constructed and entered in the Los Alamos National Laboratory SESAME database with material ID 4273. The equation of state is based on a multiphase approach. The solid and liquid phases were fitted to available experimental data for thermal expansion, heat capacity, and shock Hugoniot, as well as to data from density functional theory calculations of the cold curve and quantum molecular dynamics of the liquid regime. The electronic thermal contribution over the entire equation of state range is based on Tartarus (Green’s functions) average atom calculations. For this low-carbon stainless steel both the density functional and electronic thermal calculations are comprised of 19 wt% Cr, 10 wt% Ni, and the remainder Fe.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Validating first-principles phonon lifetimes via inelastic neutron scattering

Phonon lifetimes are a key component of quasiparticle theories of transport; yet first-principles lifetimes are rarely directly compared with inelastic neutron scattering (INS) results. Existing comparisons show discrepancies even at temperatures where perturbation theory is expected to be reliable. In this paper, we demonstrate that the reciprocal space voxel (q voxel), which is the finite region in reciprocal space required in INS data analysis, must be explicitly accounted for within theory in order to draw a meaningful comparison. Here, we demonstrate accurate predictions of peak widths of the scattering function when accounting for the q voxel in CaF 2 and ThO 2 . Passing this test implies high fidelity of the phonon interactions and the approximations used to compute the Green's function, serving as a critical benchmark of theory and indicating that other material properties should be accurately predicted, which we demonstrate for thermal conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Explosive Yield Estimation Using Regional Seismic Moment Tensors

Here, we use the Pasyanos and Chiang (2022) data set to calculate the seismic moment M 0 for each explosion and use the measured explosive yield W to validate the W~M 0 relationship in Denny and Johnson (1991; hereafter, DJ91). The M 0 is corrected by transforming to a potency tensor and applying more appropriate near-source geophysical parameter values in the moment estimate. The mean residual between observed and predicted yield is near zero; however, the standard deviation of the residuals results in an F-value (a 95% confidence factor) of about 5. We re-estimate the coefficients in the DJ91 model and find similar values and only a slight improvement in the F-value. Next, we embark on a similar model selection process as DJ91, allowing for non-cube-root yield scaling and other plausible near-source elastic moduli. As was found by DJ91, the yield dependence is not significantly different from unity, and a cube root assumption is valid. Therefore, we yield scale the seismic moment and test the significance of all plausible explanatory variables. Isotropic moment performs better in the response variable than total moment. The preference for isotropic moment could be due to its relationship to volume change, which would be more directly affected by explosive yield. Surprisingly, we find that the overburden pressure, which is a function of depth, is not a significant parameter in the model. We hypothesize that this is due to the competing depth effects on source asymmetry and the incorporation of depth in the Green’s functions used to calculate the seismic moment tensors. Importantly, this emphasizes that only seismic moment tensor-derived moments should be used in these models. After removing insignificant model parameters, we are left with a simple model to predict explosive yield $\widehat{W}$ in kt from isotropic moment M I in N·m, $\widehat{W}$=κ –1.4132 10 0.035626GP M I , in which κ and GP are the near-source bulk modulus and gas porosity in Pa and %, respectively. The F-value for this model is approximately 3.

58 GEOSCIENCES↗
DOE OSTI2021

Accelerated impurity solver for DMFT and its diagrammatic extensions

Here, we present ComCTQMC, a GPU accelerated quantum impurity solver. It uses the continuous-time quantum Monte Carlo (CTQMC) algorithm wherein the partition function is expanded in terms of the hybridisation function (CT-HYB). ComCTQMC supports both partition and worm-space measurements, and it uses improved estimators and the reduced density matrix to improve observable measurements whenever possible. ComCTQMC efficiently measures all one and two-particle Green's functions, all static observables which commute with the local Hamiltonian, and the occupation of each impurity orbital. ComCTQMC can solve complex-valued impurities with crystal fields that are hybridized to both fermionic and bosonic baths. Most importantly, ComCTQMC utilizes graphical processing units (GPUs), if available, to dramatically accelerate the CTQMC algorithm when the Hilbert space is sufficiently large. We demonstrate acceleration by a factor of over 600 (100) in a simulation of δ-Pu at 600 K with (without) crystal fields. In easier problems, the GPU offers less impressive acceleration or even decelerates the CTQMC. Here we describe the theory, algorithms, and structure used by ComCTQMC in order to achieve this set of features and level of acceleration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗