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DOE OSTI2020

FLAG Review 2019: Flavour Lattice Averaging Group (FLAG)

Abstract We review lattice results related to pion, kaon, D -meson, B -meson, and nucleon physics with the aim of making them easily accessible to the nuclear and particle physics communities. More specifically, we report on the determination of the light-quark masses, the form factor $$f_+(0)$$ f + ( 0 ) arising in the semileptonic $$K \rightarrow \pi $$ K → π transition at zero momentum transfer, as well as the decay constant ratio $$f_K/f_\pi $$ f K / f π and its consequences for the CKM matrix elements $$V_{us}$$ V us and $$V_{ud}$$ V ud . Furthermore, we describe the results obtained on the lattice for some of the low-energy constants of $$SU(2)_L\times SU(2)_R$$ S U ( 2 ) L × S U ( 2 ) R and $$SU(3)_L\times SU(3)_R$$ S U ( 3 ) L × S U ( 3 ) R Chiral Perturbation Theory. We review the determination of the $$B_K$$ B K parameter of neutral kaon mixing as well as the additional four B parameters that arise in theories of physics beyond the Standard Model. For the heavy-quark sector, we provide results for $$m_c$$ m c and $$m_b$$ m b as well as those for D - and B -meson decay constants, form factors, and mixing parameters. These are the heavy-quark quantities most relevant for the determination of CKM matrix elements and the global CKM unitarity-triangle fit. We review the status of lattice determinations of the strong coupling constant $$\alpha _s$$ α s . Finally, in this review we have added a new section reviewing results for nucleon matrix elements of the axial, scalar and tensor bilinears, both isovector and flavor diagonal.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Density functional theory calculation of helium segregation and decohesion effect in W110/Ni111 interphase boundary

Density functional theory (DFT) is employed to study the preferential distribution and decohesion effect of He in a W-NiFe composite consisting of W particles embedded in an Ni-based solid solution matrix. A slab containing {110}<100>W//{111}<110>Ni interface is employed as a surrogate model for the W-NiFe system. Firstly, the fracture energy of the W/Ni interphase boundary (IB) (4.37 J/m 2 ) is higher than the cleavage energy of Ni{111} (3.82 J/m^2) and lower than the cleavage energy of W{110} (6.60 J/m 2 ). The comparison shows that the cohesion of the IB is stronger than the Ni{111} planes that are away from the IB. However, the cohesion between the Ni{111} planes adjacent to the IB is found to be the weakest in this system, with a cleavage energy of 3.11 J/m 2 . Subsequently, formation energy of He is calculated in the Ni slab, W slab, and various interstitial sites in the IB. The DFT calculations show that He is significantly more stable in Ni than in W, by about 1.75 eV. Interestingly, He does not prefer to segregate at the IB as compared to bulk Ni. Nevertheless, it prefers to segregate to the region between the Ni{111} planes adjacent to the IB, and decreases the cohesion of the already weakest region. Based on an estimated amount of He gas production in 5 years under first wall neutron irradiation (neutron flux of 1.04x10 15 n/cm 2 /s), the He will decrease the cleavage energy of the weakest region by 21.2%, 15.4%, and 12.2% at 800, 1000, and 1200 C, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Metaplectic geometrical optics for ray-based modeling of caustics: Theory and algorithms

The optimization of radio frequency-wave (RF) systems for fusion experiments is often performed using ray-tracing codes, which rely on the geometrical-optics (GO) approximation. However, GO fails at caustics such as cutoffs and focal points, erroneously predicting the wave intensity to be infinite. This is a critical shortcoming of GO, since the caustic wave intensity is often the quantity of interest, e.g., RF heating. Full-wave modeling can be used instead, but the computational cost limits the speed at which such optimizations can be performed. Here, we have developed a less expensive alternative called metaplectic geometrical optics (MGO). Instead of evolving waves in the usual x (coordinate) or k (spectral) representation, MGO uses a mixed X$\equiv$Ax+Bk representation. By continuously adjusting the matrix coefficients A and B along the rays, one can ensure that GO remains valid in the X coordinates without caustic singularities. The caustic-free result is then mapped back onto the original x space using metaplectic transforms. Here, we overview the MGO theory and review algorithms that will aid the development of an MGO-based ray-tracing code. We show how using orthosymplectic transformations leads to considerable simplifications compared to previously published MGO formulas. We also prove explicitly that MGO exactly reproduces standard GO when evaluated far from caustics (an important property that until now has only been inferred from numerical simulations), and we relate MGO to other semiclassical caustic-removal schemes published in the literature. Finally this discussion is then augmented by an explicit comparison of the computed spectrum for a wave bounded between two cutoffs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW

Here we present a workflow of practical calculations of electron-phonon (e-ph) coupling with many-electron correlation effects included using the GW perturbation theory (GWPT). This workflow combines BerkeleyGW, ABINIT, and EPW software packages to enable accurate e-ph calculations at the GW self-energy level, going beyond standard calculations based on density functional theory (DFT) and density-functional perturbation theory (DFPT). This workflow begins with DFT and DFPT calculations (ABINIT) as starting point, followed by GW and GWPT calculations (BerkeleyGW) for the quasiparticle band structures and e-ph matrix elements on coarse electron k- and phonon q-grids, which are then interpolated to finer grids through Wannier interpolation (EPW) for computations of various e-ph coupling determined physical quantities such as the electron self-energies or solutions of anisotropic Eliashberg equations, among others. A gauge-recovering symmetry unfolding technique is developed to reduce the computational cost of GWPT (as well as DFPT) while fulfilling the gauge consistency requirement for Wannier interpolation.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Layer-dependent spin-resolved electronic structure of ferromagnetic triple-layered ruthenate Sr4Ru3O10

High-resolution angle- and spin-resolved photoemission spectroscopy (ARPES) of the triple-layered ruthenate Sr4Ru3O10 reveals features of the electronic structure that extend our understanding of the layered strontium ruthenates. The spectra near the Fermi energy are very different from the nonmagnetic analogues Sr2RuO4 and Sr3Ru2O7 with distinct Fermi surfaces for wide electronlike minority spin bands around the zone center and narrow holelike majority spin Fermi surface contours around the zone corners. The most dramatic results are two narrow spectral peaks ∼30 meV below the Fermi level, a spin-minority holelike band at the Brillouin zone center, and a spin-majority saddle-band van Hove singularity at the zone edge, which exhibits almost 100% spin polarization at low temperature, and a strong temperature dependent coherence-incoherence crossover attributed to Hund metal correlations. Quantitative comparison of the ARPES to spin-polarized density functional theory (DFT) calculations identify the specific antibonding and nonbonding orbital origins of the narrow bands, with a prediction of different spatial localization in the central and outer layers. This is shown to be consistent with experimental ARPES multizone matrix element intensity variations, and implicates outer-layer-specific control of the in-plane metamagnetism. The renormalization of the bands relative to the mean-field DFT, the demonstration of spin-polarized oxygen bands, and of spin-minority and spin-majority band-crossing hybridization provide a more complete picture of the magnetism which displays aspects of both delocalized and local moment behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1976

Improvements in aircraft extraction programs

Flight data from an F-8 Corsair and a Cessna 172 was analyzed to demonstrate specific improvements in the LRC parameter extraction computer program. The Cramer-Rao bounds were shown to provide a satisfactory relative measure of goodness of parameter estimates. It was not used as an absolute measure due to an inherent uncertainty within a multiplicative factor, traced in turn to the uncertainty in the noise bandwidth in the statistical theory of parameter estimation. The measure was also derived on an entirely nonstatistical basis, yielding thereby also an interpretation of the significance of off-diagonal terms in the dispersion matrix. The distinction between coefficients as linear and non-linear was shown to be important in its implication to a recommended order of parameter iteration. Techniques of improving convergence generally, were developed, and tested out on flight data. In particular, an easily implemented modification incorporating a gradient search was shown to improve initial estimates and thus remove a common cause for lack of convergence.

Balakrishnan, A. V.↗

NASA NTRS1987

Ground-state properties of the periodic Anderson model

The ground-state energy, hybridization matrix element, local moment, and spin-density correlations of a one-dimensional, finite-chain, periodic, symmetric Anderson model are obtained by numerical simulations and compared with perturbation theory and strong-coupling results. It is found that the local f-electron spins are compensated by correlation with other f-electrons as well as band electrons leading to a nonmagnetic ground state.

Blankenbecler, R.↗

NASA NTRS1987

Frequency domain synthesis of optimal inputs for adaptive identification and control

The input design problem of selecting appropriate inputs for use in SISO adaptive identification and model reference adaptive control algorithms is considered. Averaging theory is used to characterize the optimal inputs in the frequency domain. The design problem is formulated as an optimization problem which maximizes the smallest eigenvalue of the average information matrix over power constrained signals, and the global optimal solution is obtained using a convergent numerical algorithm. A bound on the frequency search range required in the design algorithm has been determined in terms of the desired performance.

Fu, Li-Chen↗

NASA NTRS1988

Multiple input/output random vibration control system

A multi-input/output random vibration control algorithm was developed based on system identification concepts derived from random vibration spectral analysis theory. The unique features of the algorithm are: (1) the number of input excitors and the number of output control responses need not be identical; (2) the system inverse response matrix is obtained directly from the input/output spectral matrix; and (3) the system inverse response matrix is updated every control loop cycle to accommodate system amplitude nonlinearities. A laboratory demonstration case of two imputs with three outputs is presented to demonstrate the system capabilities.

Unruh, James F.↗

NASA NTRS1997

Infrared Spectra of Substituted Polycyclic Aromatic Hydrocarbons

Calculations are carried out using density functional theory (DFT) to determine the harmonic frequencies and intensities of 1-methylanthracene, 9-methylanthracene, 9-cyanoanthracene, 2-aminoanthracene, acridine, and their positive ions. The theoretical data are compared with matrix-isolation spectra for these species also reported in this work. The theoretical and experimental frequencies and relative intensities for the neutral species are in generally good agreement, whereas the positive ion spectra are only in qualitative agreement. Relative to anthracene, we find that substitution of amethyl or CN for a hydrogen does not significantly affect the spectrum other than to add the characteristic methyl C-H stretch and C-N stretch (near 2200/cm), respectively. However, addition of NH2 dramatically affects the spectrum of the neutral. Not only are the NH2 modes themselves strong, but this electron withdrawing group induces sufficient partial charge on the ring to give the neutral molecule characteristics of the anthracene cation spectrum. The sum of the absolute intensities is about four times larger for 2-aminoanthracene than for 9-cyanoanthracene. Substituting nitrogen in the ring at the nine position (acridine) does not greatly alter the spectrum compared with anthracene.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1998

Infrared spectra of substituted polycylic aromatic hydrocarbons

Calculations are carried out using density functional theory (DFT) to determine the harmonic frequencies and intensities of 1-methylanthracene, 9-methylanthracene, 9-cyanoanthracene, 2-aminoanthracene, acridine, and their positive ions. The theoretical data are compared with matrix-isolation spectra for these species also reported in this work. The theoretical and experimental frequencies and relative intensities for the neutral species are in generally good agreement, whereas the positive ion spectra are only in qualitative agreement. Relative to anthracene, we find that substitution of a methyl or CN for a hydrogen does not significantly affect the spectrum other than to add the characteristic methyl C-H and C triple bond N stretches near 2900 and 2200 cm-1, respectively. However, addition of NH2 dramatically affects the spectrum of the neutral. Not only are the NH2 modes themselves strong, but this electron-withdrawing group induces sufficient partial charge on the ring to give the neutral molecule spectra characteristics of the anthracene cation. The sum of the absolute intensities is about four times larger for 2-aminoanthracene than those for 9-cyanoanthracene. Substituting nitrogen in the ring at the nine position (acridine) does not greatly alter the spectrum compared with anthracene.

NASA Discipline Exobiology↗

NASA NTRS2004

Coarsening in Solid-Liquid Mixtures-2: A Materials Science Experiment for the ISS

A materials science experiment has been developed and readied for operation aboard the International Space Station (ISS). Components of this experiment are onboard ISS and area awaiting the flight of science samples. The goal of the experiment is to understand the dynamics of Ostwald ripening, also known as coarsening, a process that occurs in nearly any two-phase mixture found in nature. Attempts to obtain experimental data in ground-based laboratories are hindered due to the presence of gravity, which introduces material transport modes other than that of the coarsening phenomenon. This introduces adjustable parameters in the formulation of theory. The original Coarsening in Solid-Liquid Mixtures (CSLM) mission, which flew on the Space Shuttle in 1997, produced data from a coarsened eutectic alloy. Unfortunately, both the science matrix and the hardware, while nominally functional, did not account adequately for operations in microgravity. A significantly redesigned follow-on experiment, CSLM-2 has been developed to redress the inadequacies of the original experiment. This paper reviews the CSLM-2 project: its history, science goals, flight hardware implementation, and planned operations and analysis

Hickman, J. Mark↗

NASA NTRS2022

Multiscale Progressive Failure Analysis of 3D Woven Composites

Application of three-dimensional (3D) woven composites is growing as an alternative to the use of ply-based composite materials. However, the design, analysis, modeling, and optimization of these materials is more challenging due to their complex and inherently multiscale geometries. Herein, a multiscale modeling procedure, based on efficient, semi-analytical micromechanical theories rather than the traditional finite element approach, is presented and applied to a 3D woven carbon–epoxy composite. A crack-band progressive damage model was employed for the matrix constituent to capture the globally observed nonlinear response. Realistic microstructural dimensions and tow-fiber volume fractions were determined from detailed X-ray computed tomography (CT) and scanning electron microscopy data. Pre-existing binder-tow disbonds and weft-tow waviness, observed in X-ray CT scans of the composite, were also included in the model. The results were compared with experimental data for the in-plane tensile and shear behavior of the composite. The tensile predictions exhibited good correlations with the test data. While the model was able to capture the less brittle nature of the in-plane shear response, quantitative measures were underpredicted to some degree.

3D woven composites↗

DOE OSTI2020

Laser cooling limits in fields with a polarisation gradient of atoms with different recoil energies

Based on the numerical solution of the quantum kinetic equation for the atomic density matrix, which makes it possible to accurately take into account the recoil effects in the interaction of atoms with field photons, we have studied the limits of laser cooling of atoms using closed optical transitions characterised by different recoil parameters (the ratio of the recoil energy to the natural linewidth). It is shown that for optical transitions with an insufficiently small recoil parameter, the polarisation effects, which lead to the possibility of sub-Doppler laser cooling, lose their efficiency and do not ensure an attainment of the temperature below the Doppler limit. The analysis performed allows one to outline the boundaries of the sub-Doppler theory of laser cooling of atoms. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

FLAG Review 2021

Abstract We review lattice results related to pion, kaon, D -meson, B -meson, and nucleon physics with the aim of making them easily accessible to the nuclear and particle physics communities. More specifically, we report on the determination of the light-quark masses, the form factor $$f_+(0)$$ f + ( 0 ) arising in the semileptonic $$K \rightarrow \pi $$ K → π transition at zero momentum transfer, as well as the decay constant ratio $$f_K/f_\pi $$ f K / f π and its consequences for the CKM matrix elements $$V_{us}$$ V us and $$V_{ud}$$ V ud . Furthermore, we describe the results obtained on the lattice for some of the low-energy constants of $$SU(2)_L\times SU(2)_R$$ S U ( 2 ) L × S U ( 2 ) R and $$SU(3)_L\times SU(3)_R$$ S U ( 3 ) L × S U ( 3 ) R Chiral Perturbation Theory. We review the determination of the $$B_K$$ B K parameter of neutral kaon mixing as well as the additional four B parameters that arise in theories of physics beyond the Standard Model. For the heavy-quark sector, we provide results for $$m_c$$ m c and $$m_b$$ m b as well as those for the decay constants, form factors, and mixing parameters of charmed and bottom mesons and baryons. These are the heavy-quark quantities most relevant for the determination of CKM matrix elements and the global CKM unitarity-triangle fit. We review the status of lattice determinations of the strong coupling constant $$\alpha _s$$ α s . We consider nucleon matrix elements, and review the determinations of the axial, scalar and tensor bilinears, both isovector and flavor diagonal. Finally, in this review we have added a new section reviewing determinations of scale-setting quantities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Theoretical Investigations of Anharmonic Effects and Phonon Transport in the Cubic Phase of Crystalline Perovskite CsPbCl 3

The role of anharmonic effects on lattice dynamics and thermal transport has been investigated in the cubic phase of the CsPbCl 3 perovskite. Limitations of the harmonic approximation, which lead to phonon instabilities in the Brillouin zone, were addressed based on self-consistent phonon theory in combination with first-principles calculations and by incorporation of frequency renormalization effects from bubble and loop diagrams. This theoretical approach demonstrates significant improvements compared to results obtained using a self-consistent phonon dynamic matrix. Both the cubic-to-tetragonal phase transition temperature as well as the predicted lattice thermal conductivity values show good agreement with selected sets of available experimental data. In conclusion, the accuracy of the predicted thermal conductivity data is also tested against systems significantly larger than those allowed by quantum calculations, by using molecular dynamic simulations with machine-learning force fields.

Lattices↗

NASA NTRS1986

Analysis of Delamination Growth from Matrix Cracks in Laminates Subjected to Bending Loads

A major source of delamination damage in laminated composite materials is from low-velocity impact. In thin composite laminates under point loads, matrix cracks develop first in the plies, and delaminations then grow from these cracks at the ply interfaces. The purpose of this study was to quantify the combined effects of bending and transverse shear loads on delamination initiation from matrix cracks. Graphite-epoxy laminates with 90 deg. plies on the outside were used to provide a two-dimensional simulation of the damage due to low-velocity impact. Three plate bending problems were considered: a 4-point bending, 3-point bending, and an end-clamped center-loaded plate. Under bending, a matrix crack will form on the tension side of the laminate, through the outer 90 deg. plies and parallel to the fibers. Delaminations will then grow in the interface between the cracked 90 deg. ply and the next adjacent ply. Laminate plate theory was used to derive simple equations relating the total strain energy release rate, G, associated with the delamination growth from a 90 deg. ply crack to the applied bending load and laminate stiffness properties. Three different lay-ups were tested and results compared. Test results verified that the delamination always formed at the interface between the cracked 90 deg. ply and the next adjacent ply. Calculated values for total G sub c from the analysis showed good agreement for all configurations. The analysis was able to predict the delamination onset load for the cases considered. The result indicated that the opening mode component (Mode I) for delamination growth from a matrix crack may be much larger than the component due to interlaminar shear (Mode II).

Murri, G. B.↗

NASA NTRS1988

Analysis of delamination growth from matrix cracks in laminates subjected to bending loads

A major source of delamination damage in laminated composite materials is from low-velocity impact. In thin composite laminates under point loads, matrix cracks develop first in the plies, and delaminations then grow from these cracks at the ply interfaces. The purpose of this study was to quantify the combined effects of bending and transverse shear loads on delamination initiation from matrix cracks. Graphite-epoxy laminates with 90 deg plies on the outside were used to provide a two-dimensional simulation of the damage due to low-velocity impact. Three plate bending problems were considered: a 4-point bending, 3-point bending, and an end-clamped center-loaded plate. Under bending, a matrix crack will form on the tension side of the laminate, through the outer 90 deg plies and parallel to the fibers. Delaminations will then grow in the interface between the cracked 90 deg ply and the next adjacent ply. Laminate plate theory was used to derive simple equations relating the total strain energy release rate, G, associated with the delamination growth from a 90 deg ply crack to the applied bending load and laminate stiffness properties. Three different lay-ups were tested and results compared. Test results verified that the delamination always formed at the interface between the cracked 90 deg ply and the next adjacent ply. Calculated values for total G sub c from the analysis showed good agreement for all configurations. The analysis was able to predict the delamination onset load for the cases considered. The result indicated that the opening mode component (Mode I) for delamination growth from a matrix crack may be much larger than the component due to interlaminar shear (Mode II).

Murri, Gretchen Bostaph↗