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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Dependence of predicted bulk properties of hexagonal hydroxyapatite on exchange-correlation functional

Hydroxyapatite (HA) is the main component of human bones and teeth. HA has also been widely applied in various technological fields due to its unique properties. Reliable computational simulations for this critical material often require input parameters obtained from the first-principles density functional theory (DFT) calculations with appropriate exchange–correlation functionals. Previous DFT calculations are insufficient to verify the reliabilities of various functionals, particularly as they fail to assess predictions for multiple properties of the material. In this paper, we first select 18 different functionals to calculate geometric, elastic, electronic, and thermodynamic properties of hexagonal HA bulk crystal. We find that the results from optB86b-vdW and optB88-vdW functionals with dispersion corrections have the overall best agreement with available experimental data. Then, we choose optB88-vdW functional, as well as PBE functional without dispersion corrections as a comparison, to perform extensive first-principles DFT phonon calculations under the quasiharmonic approximation. Various thermodynamic properties (including phonon contributions to internal energy, entropy, and Helmholtz free energy) and thermal parameters (including thermal expansions of volume, thermal expansion coefficients, heat capacities, isothermal bulk moduli, etc.) versus temperature are consequently obtained. By comparing these quantities, we report that the results from optB88-vdW functional have significantly better agreement with available experimental data than those from PBE functional although the latter has been widely used in previous DFT calculations for HA-based material systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Metal Halide Perovskites Demonstrate Radiation Hardness and Defect Healing in Vacuum

Herein, we subject formamidinium lead iodide films to oxygen-containing gases (flowing O 2 or free diffusion of lab atmosphere), inert gases (flowing He, Ar, or N 2 ), and vacuum. Our films are irradiated by Cu Ka X-rays and held at 75 °C while X-ray diffraction is recorded. Under all gas conditions, we observe a reproducible 1.1 ± 0.5 A 3 perovskite lattice contraction from an initial unit cell volume of 256.5 ± 0.8 A 3 concurrent with continuous perovskite loss and lead iodide growth. Oxygen-containing gases increase the reaction rates without materially altering perovskite structural changes. Under the same temperature and irradiation conditions in vacuo, a self-healing reaction is observed, exhibited by a reproducible (0.9 ± 0.3 A 3 ) lattice expansion and stabilization of the perovskite. Furthermore, interactions between the perovskite, defects, and minority phases are simulated by generalized gradient approximation Perdew-Burke-Ernzerhof (GGA-PBE) density functional theory. Lattice contraction indicates an increase in the concentration of Schottky defects-pairs of formamidinium and iodine vacancies. Under irradiation in every atmospheric condition, a solid solution of Schottky defects with a concentration of several percent diffuses and precipitates forming lead iodide and consuming the defects. In the presence of ionized gases, this framework is modified to include the continual loss of formamidinium and iodine ions from the perovskite forming Schottky defects.

14 SOLAR ENERGY↗
DOE OSTI2020

Dominant effect of anharmonicity on the equation of state and thermal conductivity of MgO under extreme conditions

Understanding heat transfer in the earth mantle region is of great scientific interest but highly challenging due to dissimilar conditions from our daily lives. Thermal conductivity of highly pressured and thermally activated materials can be completely different from that at ambient condition. In this study we calculate the equation of state and thermal conductivity of cubic crystalline MgO, a major component of the mantle, in such an environment. It is shown that the material properties are not accurately captured unless rigorous treatment of anharmonicity of phonon vibrational motion is explicitly applied. To predict renormalized phonon dispersion relations, interatomic force constants of high-order expansion are required, especially at elevated temperature. The anharmonicity plays an increasingly substantial role for regulating volume expansion as temperature rises, because the Gibbs free energy of MgO considerably deviates from what was predicted by the quasiharmonic approximation. We find that the lattice thermal conductivity of MgO and the heat transfer of the earth's mantle are reliably estimated only when both the temperature-dependent renormalization of phonon frequencies and four-phonon scattering effects are taken into consideration. We map the characteristics at Geotherm into contour diagrams in which equilibrium volumes and the thermal conductivities are described as functions of temperature and pressure. Furthermore, the thermal conductivity values of MgO in this study are smaller than those in previous theoretical studies due to the additional incorporation of four-phonon scatterings in the calculations. Specifically, deviation between the values in previous studies and in this study becomes larger as thermodynamic variables reach those near the core-mantle boundary. For instance, thermal conductivities of 52.15 and 23.67 Wm -1 K -1 are estimated at ambient and extreme conditions (T = 4000K and P = 135 GPa), respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2025

COBRA:COMPUTED-TOMOGRAPHY BASED RANDOM-FIELD APPROXIMATION

SF-25-115 COBRA (COmputed-tomography Based Random-field Approximation) is a Python application for generating statistically equivalent random fields from CT-scan imagery. It leverages Karhunen–Loève expansions to model microstructural variability, enabling users to: Preprocess CT scans (filtering and Gaussian transformation); Fit covariance kernels fromempirical data; Solve eigenproblems to obtain KL modes; Sample random fields onsistent with fitted statistics; Postprocess samples back into the physical domain.

Hu, Tianchen↗
DOE OSTI2024

Low and moderate x gluon contribution to exclusive Compton scattering processes

We revisit the high energy semi-classical description of the exclusive processes DVCS, TCS, and Double DVCS by explicitly keeping track of the Feynman x dependence in both the hard and the hadronic matrix elements. This is achieved by a modification of the standard shock wave approximation to derive the effective Feynman rules, which leads to a generic expression on which we then perform a partial twist expansion to get rid of quantities suppressed by the proper physical scales. We obtain a compact factorized master formula that can be used to investigate the Bjorken limit at leading twist. In particular, we recover the full one-loop result in the collinear limit for pure gluon exchange with the target. Finally, we discuss the subtleties in taking the simultaneous collinear and small x limit.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Uncertainty-aware molecular dynamics from Bayesian active learning for phase transformations and thermal transport in SiC

Abstract Machine learning interatomic force fields are promising for combining high computational efficiency and accuracy in modeling quantum interactions and simulating atomistic dynamics. Active learning methods have been recently developed to train force fields efficiently and automatically. Among them, Bayesian active learning utilizes principled uncertainty quantification to make data acquisition decisions. In this work, we present a general Bayesian active learning workflow, where the force field is constructed from a sparse Gaussian process regression model based on atomic cluster expansion descriptors. To circumvent the high computational cost of the sparse Gaussian process uncertainty calculation, we formulate a high-performance approximate mapping of the uncertainty and demonstrate a speedup of several orders of magnitude. We demonstrate the autonomous active learning workflow by training a Bayesian force field model for silicon carbide (SiC) polymorphs in only a few days of computer time and show that pressure-induced phase transformations are accurately captured. The resulting model exhibits close agreement with both ab initio calculations and experimental measurements, and outperforms existing empirical models on vibrational and thermal properties. The active learning workflow readily generalizes to a wide range of material systems and accelerates their computational understanding.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Toward extracting $$\gamma $$ from $$B\rightarrow DK$$ without binning

Abstract $$B^\pm \rightarrow DK^\pm $$ B ± → D K ± transitions are known to provide theoretically clean information about the CKM angle $$\gamma $$ γ , with the most precise available methods exploiting the cascade decay of the neutral D into CP self-conjugate states. Such analyses currently require binning in the D decay Dalitz plot, while a recently proposed method replaces this binning with the truncation of a Fourier series expansion. In this paper, we present a proof of principle of a novel alternative to these two methods, in which no approximations at the level of the data representation are required. In particular, our new strategy makes no assumptions about the amplitude and strong phase variation over the Dalitz plot. This comes at the cost of a degree of ambiguity in the choice of test statistic quantifying the compatibility of the data with a given value of $$\gamma $$ γ , with improved choices of test statistic yielding higher sensitivity. While our current proof-of-principle implementation does not demonstrate optimal sensitivity to $$\gamma $$ γ , its conceptually novel approach opens the door to new strategies for $$\gamma $$ γ extraction. More studies are required to see if these can be competitive with the existing methods.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Broadband polarization-entangled source for C+L-band flex-grid quantum networks

The rising demand for transmission capacity in optical networks has motivated steady interest in expansion beyond the standard C-band (1530–1565 nm) into the adjacent L-band (1565–1625 nm) for an approximate doubling of capacity in a single stroke. However, in the context of quantum networking, the L-band has yet to be fully leveraged with the suite of advanced tools for characterization and management available from classical lightwave communications. In this work, we demonstrate an ultrabroadband two-photon source integrating both C- and L-band wavelength-selective switches for complete control of spectral routing and allocation across 7.5 THz in a single setup. Polarization state tomography of all 150 pairs of 25-GHz-wide channels reveals an average fidelity of 0.98 and total distillable entanglement greater than 181 kebits/s. This source is explicitly designed for flex-grid optical networks and can facilitate optimal utilization of entanglement resources across the full C+L-band.

42 ENGINEERING↗
DOE OSTI2020

Conditional Karhunen-Loève expansion for uncertainty quantification and active learning in partial differential equation models

We use a conditional Karhunen-Lo` eve (KL) model to quantify and reduce uncertainty in a stochastic partial differential equation (SPDE) problem with partially-known space-dependent coefficient, Y (x). We assume that a small number of Y (x) measurements are available and model Y (x) with a KL expansion. We achieve reduction in uncertainty by conditioning the KL expansion coefficients on measurements. We consider two approaches for conditioning the KL expansion: In Approach 1, we condition the KL model first and then truncate it. In Approach 2, we first truncate the KL expansion and then condition it. We employ the conditional KL expansion together with Monte Carlo and sparse grid collocation methods to compute the moments of the solution of the SPDE problem. Uncertainty of the problem is further reduced by adaptively selecting additional observation locations using two active learning methods. Method 1 minimizes the variance of the PDE coefficient, while Method 2 minimizes the variance of the solution of the PDE. We demonstrate that conditioning leads to dimension reduction of the KL representation of Y (x). For a linear diffusion SPDE with uncertain log-normal coefficient, we show that Approach 1 provides a more accurate approximation of the conditional log-normal coefficient and solution of the SPDE than Approach 2 for the same number of random dimensions in a conditional KL expansion. Furthermore, Approach 2 provides a good estimate for the number of terms of the truncated KL expansion of the conditional field of Approach 1. Finally, we demonstrate that active learning based on Method 2 is more efficient for uncertainty reduction in the SPDE’s states (i.e., it leads to a larger reduction of the variance) than active learning using Method 2.

Conditioned Karhunen-Lo` eve expanion, machine lea↗
DOE OSTI2021

Exploring and enhancing the accuracy of interior-scaled Perdew–Zunger self-interaction correction

The Perdew–Zunger self-interaction correction (PZ-SIC) improves the performance of density functional approximations for the properties that involve significant self-interaction error (SIE), as in stretched bond situations, but overcorrects for equilibrium properties where SIE is insignificant. This overcorrection is often reduced by local scaling self-interaction correction (LSIC) of the PZ-SIC to the local spin density approximation (LSDA). Here, we propose a new scaling factor to use in an LSIC-like approach that satisfies an additional important constraint: the correct coefficient of the atomic number Z in the asymptotic expansion of the exchange–correlation (xc) energy for atoms. LSIC and LSIC+ are scaled by functions of the iso-orbital indicator z σ , which distinguishes one-electron regions from many-electron regions. LSIC+ applied to the LSDA works better for many equilibrium properties than LSDA-LSIC and the Perdew, Burke, and Ernzerhof generalized gradient approximation (GGA), and almost close to the strongly constrained and appropriately normed (SCAN) meta-GGA. LSDA-LSIC and LSDA-LSIC+, however, fail to predict interaction energies involving weaker bonds, in sharp contrast to their earlier successes. It is found that more than one set of localized SIC orbitals can yield a nearly degenerate energetic description of the same multiple covalent bond, suggesting that a consistent chemical interpretation of the localized orbitals requires a new way to choose their Fermi orbital descriptors. To make a locally scaled down SIC to functionals beyond the LSDA requires a gauge transformation of the functional’s energy density. Here, the resulting SCAN-sdSIC, evaluated on SCAN-SIC total and localized orbital densities, leads to an acceptable description of many equilibrium properties including the dissociation energies of weak bonds.

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

Direct stellarator coil optimization for nested magnetic surfaces with precise quasi-symmetry

We present a robust optimization algorithm for the design of electromagnetic coils that generate vacuum magnetic fields with nested flux surfaces and precise quasi-symmetry. The method is based on a bilevel optimization problem, where the outer coil optimization is constrained by a set of inner least squares optimization problems whose solutions describe magnetic surfaces. The outer optimization objective targets coils that generate a field with nested magnetic surfaces and good quasi-symmetry. The inner optimization problems identify magnetic surfaces when they exist, and approximate surfaces in the presence of magnetic islands or chaos. We show that this formulation can be used to heal islands and chaos, thus producing coils that result in magnetic fields with precise quasi-symmetry. We show that the method can be initialized with coils from the traditional two-stage coil design process, as well as coils from a near-axis expansion optimization. We present a numerical example where island chains are healed and quasi-symmetry is optimized up to surfaces with aspect ratio 6. Another numerical example illustrates that the aspect ratio of nested flux surfaces with optimized quasi-symmetry can be decreased from 6 to approximately 4. In conclusion, the last example shows that our approach is robust and a cold-start using coils from a near-axis expansion optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Overset-Grid Method with Smooth Orbital Partitioning for Molecular Scattering Calculations

To solve molecular photoionization and electron scattering problems, we use an overset-grid representation of electronic continuum functions, which has an extended central spherical grid that overlaps small spherical grids (subgrids) centered on each atom of a polyatomic molecule. Here, in this work, we present an improved algorithm that smoothly partitions the total wave function between the central grid and the atomic subgrids. The smooth partitioning allows one to use approximately one-fourth the number of partial waves on the central grid compared to our previous implementation with switching functions. The resulting numerical method for treating electron scattering and photoionization of polyatomic molecules combines the accuracy and flexibility of pure numerical grid representations with the rapid convergence of hybrid combinations of atom-centered basis-set expansions and grid methods. The overset-grid representation is implemented using the complex Kohn variational principle for scattering and photoionization amplitudes. The faster convergence with respect to the number of central grid partial waves is demonstrated and accuracy is verified by comparisons with the previous implementation and with far more computationally demanding single-center numerical expansions in electron-molecule scattering and photoionization calculations on the neon dimer (Ne 2 ) system, carbon tetrafluoride (CF 4 ) molecule, and the pyridine (C 5 H 5 N) molecule in the static-exchange approximation.

Molecules↗
DOE OSTI2023

Entanglement between valence and sea quarks in hadrons of 1+1 dimensional QCD

The conceptual interpretation of valence- and sea-quark separation, which is a key aspect of the parton model and of an intuitive picture of hadron structure, becomes obscured by quantum effects in QCD. This suggests that there may be measures of entanglement between quark degrees of freedom that are present in QCD, but absent in the intuitive picture with a clear valence-sea (VS) separation. In this paper, we define the first rigorous measure of VS entanglement in QCD in an attempt to bring conceptual clarity to this issue, and, potentially, to find a measure of the applicability of the parton model to QCD bound states. This VS entanglement vanishes in the large-N c limit, and it remains low when finite-N c states resemble their large-N c counterparts. We perform a numerical study of VS entanglement in 1 + 1 dimensional discrete light-cone quantized QCD, and in the process develop a method for building the color-singlet basis of 1 + 1d QCD that is manifestly complete and orthogonal by construction. We calculate this VS entanglement entropy for the first time and find that it is relatively low for the first few excited states of both mesons and baryons compared to all other states in the spectrum, with the VS entropy of ground state hadrons providing a minimum. We also see that for ground state mesons the entropy is well described in the 1/N c approximation. These results suggest that low energy hadrons may be the only QCD bound states for which the large-N c expansion, and perhaps the parton model, provide an accurate description. This work also provides the first evidence that the VS entanglement entropy of QCD in 3 + 1d, which would likely serve as an order parameter for the transition between quark and hadron degrees of freedom, may be perturbatively accessible through a large-N c expansion.

1+1 dimensional QCD↗
DOE OSTI2020

Ultrasonic waves from radial mode excitation of a piezoelectric disc on the surface of an elastic solid

In this work, we discuss the ultrasonic wave propagation characteristics in an isotropic elastic solid due to the radial mode excitation of a piezoelectric disc actuator bonded to its surface. Finite element simulations using coupled electromechanical modeling is employed to investigate the wave propagation behavior. We find that the radial mode vibrations on the surface of the elastic solid generates all the three types of ultrasonic waves: longitudinal, shear, and surface waves. The waves in the solid are comprised of a central lobe and multiple side lobes based on the frequency of the radial mode excitation. The central lobe is predominantly composed of longitudinal waves and the side lobes are composed of shear waves. While the longitudinal waves have a strong central lobe and weak side lobes that are not fully developed, shear waves consists of fully developed side lobes. In addition, we observe that the longitudinal waves have fewer side lobes inside the solid compared to the shear waves. A semi-analytical approach is presented to explain the above observations. The interface traction boundary condition between the piezoelectric disc and the elastic solid is approximated as a truncated 'Bessel' excitation over the area of the piezoelectric disc in contact with the solid. A Fourier–Bessel series expansion technique is used to investigate the wave propagation behavior from the above traction boundary condition. The results obtained explain the observations from the finite element simulations with regard to the number and distribution of side lobes pertaining to the longitudinal and shear waves generated from the radial modes of the piezoelectric disc. The proposed semi-analytical approach is general and can be applied to any arbitrary axisymmetric excitations on the surface of an elastic solid.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Deterministic and Monte Carlo Nuclear Data Adjustment Methods [Slides]

For the Bayesian Monte Carlo methodology, a need to understand convergence of the posterior moments as a function of the number of parameter realizations is required. In high-dimensional systems, it can be very costly to sample entire parameter space and perform functional evaluation for every realization. Bayesian Monte Carlo allows one to relax the GLLS approximations of model linearity and prior/posterior PDF shape. The Bayesian Stochastic Collocation Method is a deterministic approach to “sample” the parameter space. It allows one to relax the GLLS approximations of model linearity and posterior PDF shape. Higher-order posterior moments (i.e., skewness, kurtosis, etc.) can be studied through polynomial expansion. Tensor product quadrature scales poorly and can use sparse grid quadrature methods.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Taylor approximation variance reduction for approximation errors in PDE-constrained Bayesian inverse problems

In numerous applications, surrogate models are used as a replacement for accurate parameter-to-observable mappings when solving large-scale inverse problems governed by partial differential equations (PDEs). The surrogate model may be a computationally cheaper alternative to the accurate parameter-to-observable mappings and/or may ignore additional unknowns or sources of uncertainty. The Bayesian approximation error (BAE) approach provides a means to account for the induced uncertainties and approximation errors, i.e. the errors between the accurate parameter-to-observable mapping and the surrogate. The statistics of these errors are, however, in general unknown a priori, and are thus calculated using Monte Carlo sampling. Although the sampling is typically carried out offline, i.e. before considering the data, the process can still represent a computational bottleneck. In this work, we develop a scalable computational approach for reducing the costs associated with the sampling stage of the BAE approach. Specifically, we consider the Taylor expansion of the accurate and surrogate forward models with respect to the uncertain parameter fields either as a control variate for variance reduction or as a means to directly and efficiently approximate the mean and covariance of the approximation errors. We propose efficient methods for evaluating the expressions for the mean and covariance of the Taylor approximations based on linear(-ized) PDE solves. Furthermore, the proposed approach is independent of the dimension of the uncertain parameter, depending instead on the intrinsic dimension of the data, ensuring scalability to high-dimensional problems. The potential benefits of the proposed approach are demonstrated for two high-dimensional inverse problems governed by PDE examples, namely for the estimation of a distributed Robin boundary coefficient in a linear diffusion problem, and for a coefficient estimation problem governed by a nonlinear diffusion problem.

Bayesian approximation error↗
DOE OSTI2025

Overlapping qubits from non-isometric maps and de Sitter tensor networks

The emergence of a local effective theory from a more fundamental theory of quantum gravity with seemingly fewer degrees of freedom is a major puzzle of theoretical physics. A recent approach to this problem is to consider general features of the Hilbert space maps relating these theories. In this work, we construct approximately local observables, or overlapping qubits, from such non-isometric maps. We show that local processes in effective theories can be spoofed with a quantum system with fewer degrees of freedom, with deviations from actual locality identifiable as features of quantum gravity. For a concrete example, we construct two tensor network models of de Sitter space-time, demonstrating how exponential expansion and local physics can be spoofed for a long period before breaking down. Our results highlight the connection between overlapping qubits, Hilbert space dimension verification, degree-of-freedom counting in black holes, holography, and approximate locality in quantum gravity.

Quantum information↗
DOE OSTI2024

Comparison of second-order spectral line widths formulae

Frequently used second-order spectral line width formulae from the projector operator and kinetic theory methods have not been formally compared previously. Here it is shown that a systematic second-order expansion of the projection operator expression including initial correlations agrees with the second-order kinetic theory result. The agreement assumes a common approximation in the projector operator method that introduces a screened radiator–perturber interaction to account for neglected electron–electron correlations. On the other hand, it is shown that the usual width expression from the projection operator approach neglecting initial correlations differs from kinetic theory. The differences, however, are at least third order in the radiator–perturber interaction. The comparisons suggest using the more compact width expression from kinetic theory, which includes initial correlations and a systematic screening of the radiator–perturber interactions, as the starting point for second-order width calculations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗