Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Density matrix methods”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Correlation functions from a unified variational principle: Trial Lie groups

Time-dependent expectation values and correlation functions for many-body quantum systems are evaluated by means of a unified variational principle. It optimizes a generating functional depending on sources associated with the observables of interest. It is built by imposing through Lagrange multipliers constraints that account for the initial state (at equilibrium or off equilibrium) and for the backward Heisenberg evolution of the observables. The trial objects are respectively akin to a density operator and to an operator involving the observables of interest and the sources. We work out here the case where trial spaces constitute Lie groups. This choice reduces the original degrees of freedom to those of the underlying Lie algebra, consisting of simple observables; the resulting objects are labeled by the indices of a basis of this algebra. Explicit results are obtained by expanding in powers of the sources. Zeroth and first orders provide thermodynamic quantities and expectation values in the form of mean-field approximations, with dynamical equations having a classical Lie–Poisson structure. At second order, the variational expression for two-time correlation functions separates–as does its exact counterpart–the approximate dynamics of the observables from the approximate correlations in the initial state. Two building blocks are involved: (i) a commutation matrix which stems from the structure constants of the Lie algebra; and (ii) the second-derivative matrix of a free-energy function. The diagonalization of both matrices, required for practical calculations, is worked out, in a way analogous to the standard RPA. The ensuing structure of the variational formulae is the same as for a system of non-interacting bosons (or of harmonic oscillators) plus, at non-zero temperature, classical Gaussian variables. This property is explained by mapping the original Lie algebra onto a simpler Lie algebra. The results, valid for any trial Lie group, fulfill consistency properties and encompass several special cases: linear responses, static and time-dependent fluctuations, zero- and high-temperature limits, static and dynamic stability of small deviations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

On the discretization error of the discrete generalized quantum master equation

The transfer tensor method (TTM) [Cerrillo and Cao, Phys. Rev. Lett. 112 , 110401 (2014)] can be considered a discrete-time formulation of the Nakajima–Zwanzig quantum master equation (NZ-QME) for modeling non-Markovian quantum dynamics. A recent paper [Makri, J. Chem. Theory Comput. 21 , 5037 (2025)] raised concerns regarding the consistency of the TTM discretization, particularly a spurious term at the initial time t = 0. Here, this work presents a detailed analysis of the discretization structure of the TTM, clarifying the origin of the initial-time correction and establishing a consistent relationship between the TTM discrete-time memory kernel K N and the continuous-time NZ-QME kernel $\mathscr{K}$( N Δ t ). This relationship is validated numerically using the spin-boson model, demonstrating convergence of reconstructed memory kernels and accurate dynamical evolution as Δ t → 0. While the TTM provides a consistent discretization, we note that alternative schemes are also viable, such as the midpoint derivative/midpoint integral scheme proposed in Makri’s work. The relative performance of various schemes for either computing accurate $\mathscr{K}$( N Δ t ) from exact dynamics or obtaining accurate dynamics from exact $\mathscr{K}$( N Δ t ) warrants further investigation.

Density-matrix↗
NASA NTRSDate not supplied

Additional Trials & Tribulations in Synthesizing a Sulfide Standard

Well-characterized sulfide reference materials that can serve as matrix-matched calibrants for in-situ trace element analyses via laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS) remain elusive. Here, we describe the creation an in-house sulfide standard at NASA JSC that will be used to measure siderophile and chalcophile trace elements in low pressure experimental products, specifically pentlandite ([FeNi]9S8) and pyrrhotite ([FeNi]1-xS), as well as natural sulfides in terrestrial and meteoritic mineral assemblages. Recent methods in creating a homogenous sulfide standard include pressed pellets, synthesized chips, or fused glass [e.g. 1-3]. Other studies, however, have had success in forming homogenous FeS standards via synthesization methods [e.g. 4-6]. We present a variation of the method described in [4], in which we create a pyrrhotite standard doped with a variety of trace elements (Zn, As, Se, Mo, Ru, Rh, Pd, Sn, Sb, Te, W, Os, Ir, Pt, Au) at ~10-40 ppm and Cu at ~200 ppm. Sulfide compositions were constructed using Fe and Ni metal and elemental sulfur powders. Trace elements were added to elemental sulfur from Atomic Absorption Spectroscopy (AAS) elemental standards as either nitrate or chloride solutions to prevent oxidation of the metal powders. The dried sulfur mixture was mixed with Fe and Ni powders and mechanically mixed before two aliquots were placed in separate SiO2 tubes. Each tube was held under vacuum for ~30 minutes, sealed under vacuum, and then heated at 800C for 48 hours. Like [4], the synthesis products were composed of pourous sulfide crystals. Major element analyses of both experimental aliquots, collected using an Electron Probe Microanalyser (EPMA), yield indistinguishable major element compositions (uncertainties in 2SE & 2RSE[%]), with an average of 57.90  0.09 (0.16 %), 4.95  0.03 (0.55 %), and 39.70  0.14 (0.34 %), for Fe, Ni, and S, respectively. Trace element data were measured using a Photon Machines 193nm laser ablation system coupled to a Thermo-Scientific Element-XR ICP-MS. Spot sizes were limited to 50 μm due to the porous nature of the sulfide target material. Trace element abundances, normalized to Fe as an internal standard, were also found to be homogenous between the two aliquots, with weighted mean 2RSE (%) values of <3.0 for all trace elements. Synthesized products were re-powdered and absolute concentrations measured via solution ICP-MS. Although the sulfide appears to be homogenous, sintering experiments will be performed to more closely match the standard density to natural sulfides and minimize differences in ablation behavior. Improved density also allows for higher sensitivity (i.e. more compact target material) and larger spot sizes or traverses, as void space is eliminated. Additional major and trace element analyses on the products of the sintering experiments will be undertaken.

Jacob B Setera↗
DOE OSTI2013

Theoretical Plasma Physics

Lattice Boltzmann algorithms are a mesoscopic method to solve problems in nonlinear physics which are highly parallelized – unlike the direction solution of the original problem. These methods are applied to both fluid and magnetohydrodynamic turbulence. By introducing entropic constraints one can enforce the positive definiteness of the distribution functions and so be able to simulate fluids at high Reynolds numbers without numerical instabilities. By introducing a vector distribution function for the magnetic field one can enforce the divergence free condition on the magnetic field automatically, without the need of divergence cleaning as needed in most direct numerical solutions of the resistive magnetohydrodynamic equations. The principal reason for the high parallelization of lattice Boltzmann codes is that they consist of a kinetic collisional relaxation step (which is purely local) followed by a simple shift of the relaxed data to neighboring lattice sites. In large eddy simulations, the closure schemes are highly nonlocal – the most famous of these schemes is that due to Smagorinsky. Under a lattice Boltzmann representation the Smagorinsky closure is purely local – being simply a particular moment on the perturbed distribution fucntions. After nonlocal fluid moment models were discovered to represent Landau damping, it was found possible to model these fluid models using an appropriate lattice Boltzmann algorithm. The close to ideal parallelization of the lattice Boltzmann codes permitted us to be Gordon Bell finalists on using the Earth Simulation in Japan. We have also been involved in the radio frequency propagation of waves into a tokamak and into a spherical overdense tokamak plasma. Initially we investigated the use of a quasi-optical grill for the launching of lower hybrid waves into a tokamak. It was found that the conducting walls do not prevent the rods from being properly irradiated, the overloading of the quasi-optical grill is not severe with the electric field only being about three times higher than in the ideal case. Moreover, the quasi-optical grill was significantly fewer structural elements that the multijunction grill. Nevertheless there has not been much interest from experimental fusion groups to implementing these structures. Hence we have returned to optimizing the multijunction grill so that the large number of coupling matrix elements can be efficiently evaluated using symmetry arguments. In overdense plasmas, the standard electromagnetic waves cannot propagate into the plasma center, but are reflected at the plasma edge. By optimizing mode conversion processes (in particular, the O-X-B wave propagation of Ordinary Mode converting to an Extraordinary mode which then converts into an electrostatic Bernstein wave) one can excite within the plasma an electrostatic Bernstein wave that does not suffer density cutoffs and is absorbed on the electron cyclotron harmonics. Finally we have started looking at other mesoscopic lattice algorithms that involve unitary collision and streaming steps. Because these algorithms are unitary they can be run on quantum computers when they become available – unlike their computational cousin of lattice Boltzmann which is a purely classical code. These quantum lattice gas algorithms have been tested successfully on exact analytic soliton collision solution. These calculations are hoped to be able to study Bose Einstein condensed atomic gases and their ground states in an optical lattice.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Investigations of Beam Dynamics Issues at Current and Future Hadron Accelerators (Final Report)

There is a synergy between the fields of Beam Dynamics (BD) in modern particle accelerators and Applied Mathematics (AMa). We have formulated significant problems in BD and have developed and applied tools within the contexts of dynamical systems, topological methods, numerical analysis and scientific computing, probability and stochastic processes, and mathematical statistics. We summarize the three main areas of our AMa work since 2011. First, we continued our study of Vlasov-Maxwell systems. Previously, we developed a state of the art algorithm and code (VM3@A) to calculate coherent synchrotron radiation in single pass systems. In this cycle we carefully analyzed the major expense, namely the integral-over-history (IOH), and developed two approaches to speed up integration. The first strategy uses a representation of the Bessel function J0 in terms of exponentials. The second relies on “local sequences” developed recently for radiation boundary conditions, which are used to reduce computational domains. Although motivated by practicality, both strategies involve interesting and rather deep analysis and approximation theory. As an alternative to VM3@A, we are integrating Maxwell’s equations by a time-stepping method, bypass- ing the IOH, using a Discontinuous Galerkin (DG) method. DG is a generalization of Finite Element and Finite Volume methods. It is spectrally convergent, unlike the commonly used Finite Difference methods, and can handle complicated vacuum chamber geometries. We have applied this in several contexts and have obtained very nice results including an explanation of an experiment at the Canadian Light Source, where the geometry is quite complex. Second, we continued our study of spin dynamics in storage rings. There is much current and proposed activity where spin polarized beams are being used in testing the Standard Model and its modifications. Our work has focused on invariant spin fields (ISFs) and amplitude dependent spin tunes (ADSTs), which are essential for estimating beam polarization. Several algorithms have been developed since the 1980s for computing the ISF, among them the Heinemann- Hoffstaetter method of stroboscopic averaging (SA) which is implemented in the code SPRINT. SA, which computes the ISF by using spin tracking data, can find the ISF to computer precision if it exists and thus can give evidence for existence of the ISF. Central to our work is resolving the ISF conjecture, which says that, off orbital resonance, an ISF exists. Thus Heinemann developed, in his 2010 PhD thesis, a new framework which unifies and generalizes the notions of ISF and ADST by using bundle theory. This lead to a long paper which was a major collaborative effort during the recent cycle. In a nutshell, our bundle approach elegantly unifies the dynamics of spin-1/2 and spin-1 particles, e.g., protons and deuterons. In fact it is well known that these two kinds of dynamics are driven by the same spin transfer matrix and in our approach one sees the deeper reason for this: the spin transfer matrix carries the natural dynamics of a principal bundle whereas the difference between the spin-1/2 and spin-1 dynamics lies in their different geometrical situation, i.e., different underlying associated bundles. Thus one arrives at new results for polarized beams, among them the Invariant Reduction Theorem (IRT) and the Cross Section Theorem (CST). The IRT gives a necessary and sufficient condition for the ISF to exist. The SA technique revealed, 20 years ago, that each ISF can be viewed as a complex agglomerate of spin tracking data. The bundle approach goes one step further by using the IRT and the CST to glue spin tracking data into agglomerates which are candidates for ISFs. We gain insight because the “good” agglomerates, in the presence of an ISF, are very different from the “bad” ones. Finally we mention that the bundle approach has analogies to the approach used in geometrical Yang-Mills theory. Third, we studied X-Ray Free Electron Lasers (FELs), which are electron accelerators producing coherent undulator radiation over a wide range of frequencies from microwaves to x-rays. The photon beams produced in FEL undulators are used to study material samples in biology, material science etc. We developed a mathematical analysis, based on the 6D Lorentz system, of energetic electrons moving through a planar undulator excited by a Maxwell traveling wave field of wavelength λ. Our Method of Averaging perturbation analysis yields non-resonant and near-to-resonant normal form approximations as a function of λ, which we present in two averaging theorems. We prove the theorems in detail, error bounds and giving a tutorial on mathematically rigorous perturbation theory in a context where proofs are easily understood. To our knowledge the planar problem has not been analyzed with the generality here nor has the standard FEL pendulum system, which appears on resonance, been derived with error bounds. In addition to the domains of validity of the normal forms we obtain new insights that require further study, including a more general low gain theory. With a firm foundation in the non-collective case above we are studying the 3D collective case from start up from noise to high gain and saturation. We have formulated the noise start up as a problem of going from the microscopic Klimontovich-Maxwell to the macroscopic Vlasov-Maxwell with a Vlasov correction term. In the 1D setting, we seek an alternative to the phenomenological Vlasov approach which models shot noise by a perturbation on an initial “smooth” density. The 1D wave equation with a Klimontovich source is often the starting point for the 1D FEL high gain theory. We have a new representation of solutions which may lead to new insights.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Baseline Concept Description of a Small Modular High Temperature Reactor

The objective of this report is to provide a description of generic small modular high temperature reactors (herein denoted as an smHTR), summarize their distinguishing attributes, and lay out the research and development (R&D) required for commercialization. The generic concepts rely heavily on the modular high temperature gas-cooled reactor designs developed in the 1980s which were never built but for which pre-licensing or certification activities were conducted. The concept matured more recently under the Next Generation Nuclear Plant (NGNP) project, specifically in the areas of fuel and material qualification, methods development, and licensing. As all vendor-specific designs proposed under NGNP were all both ‘small’ or medium-sized and ‘modular’ by International Atomic Energy Agency (IAEA) and Department of Energy (DOE) standards, the technical attributes, challenges, and R&D needs identified, addressed, and documented under NGNP are valid and appropriate in the context of Small Modular Reactor (SMR) applications. Although the term High Temperature Reactor (HTR) is commonly used to denote graphite-moderated, thermal spectrum reactors with coolant temperatures in excess of 650oC at the core outlet, in this report the historical term High Temperature Gas-Cooled Reactor (HTGR) will be used to distinguish the gas-cooled technology described herein from its liquid salt-cooled cousin. Moreover, in this report it is to be understood that the outlet temperature of the helium in an HTGR has an upper limit of 950 degrees C which corresponds to the temperature to which certain alloys are currently being qualified under DOE’s ARC program. Although similar to the HTGR in just about every respect, the Very High Temperature Reactor (VHTR) may have an outlet temperature in excess of 950 degrees C and is therefore farther from commercialization because of the challenges posed to materials exposed to these temperatures. The VHTR is the focus of R&D under the Generation IV program and its specific R&D needs will be included in this report when appropriate for comparison. The distinguishing features of the HTGR are the refractory (TRISO) coated particle fuel, the low-power density, graphite-moderated core, and the high outlet temperature of the inert helium coolant. The low power density and fuel form effectively eliminate the possibility of core melt, even upon a complete loss of coolant pressure and flow. The graphite, which constitutes the bulk of the core volume and mass, provides a large thermal buffer that absorbs fission heat such that thermal transients occur over a timespan of hours or even days. As chemically-inert helium is already a gas, there is no coolant temperature or void feedback on the neutronics and no phase change or corrosion product that could degrade heat transfer. Furthermore, the particle coatings and interstitial graphite retain fission products such that the source terms at the plant boundary remain well below actionable levels under all anticipated nominal and off-normal operating conditions. These attributes enable the reactor to supply process heat to a collocated industrial plant with negligible risk of contamination and minimal dynamic coupling of the facilities. The exceptional retentive properties of coated particle fuel in a graphite matrix were first demonstrated in the DRAGON reactor, a European research facility that began operation in 1964.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Baseline Concept Description of a Small Modular High Temperature Reactor

The objective of this report is to provide a description of generic small modular high temperature reactors (herein denoted as an smHTR), summarize their distinguishing attributes, and lay out the research and development (R&D) required for commercialization. The generic concepts rely heavily on the modular high temperature gas-cooled reactor designs developed in the 1980s which were never built but for which pre-licensing or certification activities were conducted. The concept matured more recently under the Next Generation Nuclear Plant (NGNP) project, specifically in the areas of fuel and material qualification, methods development, and licensing. As all vendor-specific designs proposed under NGNP were all both ‘small’ or medium-sized and ‘modular’ by International Atomic Energy Agency (IAEA) and Department of Energy (DOE) standards, the technical attributes, challenges, and R&D needs identified, addressed, and documented under NGNP are valid and appropriate in the context of Small Modular Reactor (SMR) applications. Although the term High Temperature Reactor (HTR) is commonly used to denote graphite-moderated, thermal spectrum reactors with coolant temperatures in excess of 650oC at the core outlet, in this report the historical term High Temperature Gas-Cooled Reactor (HTGR) will be used to distinguish the gas-cooled technology described herein from its liquid salt-cooled cousin. Moreover, in this report it is to be understood that the outlet temperature of the helium in an HTGR has an upper limit of 950 degrees C which corresponds to the temperature to which certain alloys are currently being qualified under DOE’s ARC program. Although similar to the HTGR in just about every respect, the Very High Temperature Reactor (VHTR) may have an outlet temperature in excess of 950 degrees C and is therefore farther from commercialization because of the challenges posed to materials exposed to these temperatures. The VHTR is the focus of R&D under the Generation IV program and its specific R&D needs will be included in this report when appropriate for comparison. The distinguishing features of the HTGR are the refractory (TRISO) coated particle fuel, the low-power density, graphite-moderated core, and the high outlet temperature of the inert helium coolant. The low power density and fuel form effectively eliminate the possibility of core melt, even upon a complete loss of coolant pressure and flow. The graphite, which constitutes the bulk of the core volume and mass, provides a large thermal buffer that absorbs fission heat such that thermal transients occur over a timespan of hours or even days. As chemically-inert helium is already a gas, there is no coolant temperature or void feedback on the neutronics and no phase change or corrosion product that could degrade heat transfer. Furthermore, the particle coatings and interstitial graphite retain fission products such that the source terms at the plant boundary remain well below actionable levels under all anticipated nominal and off-normal operating conditions. These attributes enable the reactor to supply process heat to a collocated industrial plant with negligible risk of contamination and minimal dynamic coupling of the facilities (Figure 1). The exceptional retentive properties of coated particle fuel in a graphite matrix were first demonstrated in the DRAGON reactor, a European research facility that began operation in 1964.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Baseline Concept Description of a Small Modular High Temperature Reactor

The objective of this report is to provide a description of generic small modular high temperature reactors (herein denoted as an smHTR), summarize their distinguishing attributes, and lay out the research and development (R&D) required for commercialization. The generic concepts rely heavily on the modular high temperature gas-cooled reactor designs developed in the 1980s which were never built but for which pre-licensing or certification activities were conducted. The concept matured more recently under the Next Generation Nuclear Plant (NGNP) project, specifically in the areas of fuel and material qualification, methods development, and licensing. As all vendor-specific designs proposed under NGNP were all both ‘small’ or medium-sized and ‘modular’ by International Atomic Energy Agency (IAEA) and Department of Energy (DOE) standards, the technical attributes, challenges, and R&D needs identified, addressed, and documented under NGNP are valid and appropriate in the context of Small Modular Reactor (SMR) applications. Although the term High Temperature Reactor (HTR) is commonly used to denote graphite-moderated, thermal spectrum reactors with coolant temperatures in excess of 650oC at the core outlet, in this report the historical term High Temperature Gas-Cooled Reactor (HTGR) will be used to distinguish the gas-cooled technology described herein from its liquid salt-cooled cousin. Moreover, in this report it is to be understood that the outlet temperature of the helium in an HTGR has an upper limit of 950 degrees C which corresponds to the temperature to which certain alloys are currently being qualified under DOE’s ARC program. Although similar to the HTGR in just about every respect, the Very High Temperature Reactor (VHTR) may have an outlet temperature in excess of 950 degrees C and is therefore farther from commercialization because of the challenges posed to materials exposed to these temperatures. The VHTR is the focus of R&D under the Generation IV program and its specific R&D needs will be included in this report when appropriate for comparison. The distinguishing features of the HTGR are the refractory (TRISO) coated particle fuel, the low-power density, graphite-moderated core, and the high outlet temperature of the inert helium coolant. The low power density and fuel form effectively eliminate the possibility of core melt, even upon a complete loss of coolant pressure and flow. The graphite, which constitutes the bulk of the core volume and mass, provides a large thermal buffer that absorbs fission heat such that thermal transients occur over a timespan of hours or even days. As chemically-inert helium is already a gas, there is no coolant temperature or void feedback on the neutronics and no phase change or corrosion product that could degrade heat transfer. Furthermore, the particle coatings and interstitial graphite retain fission products such that the source terms at the plant boundary remain well below actionable levels under all anticipated nominal and off-normal operating conditions. These attributes enable the reactor to supply process heat to a collocated industrial plant with negligible risk of contamination and minimal dynamic coupling of the facilities (Figure 1). The exceptional retentive properties of coated particle fuel in a graphite matrix were first demonstrated in the DRAGON reactor, a European research facility that began operation in 1964.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Measurement of spin density matrix elements in Λ ( 1520 ) photoproduction at 8.2–8.8 GeV

We report on the measurement of spin density matrix elements of the $\Lambda(1520)$ in the photoproduction reaction $\gamma p\rightarrow \Lambda(1520)K^+$, via its subsequent decay to $K^{-}p$. The measurement was performed as part of the GlueX experimental program in Hall D at Jefferson Lab using a linearly polarized photon beam with $E_\gamma =$ 8.2-8.8 GeV. These are the first such measurements in this photon energy range. Results are presented in bins of momentum transfer squared, $-(t-t_\text{0})$. We compare the results with a Reggeon exchange model and determine that natural exchange amplitudes are dominant in $\Lambda(1520)$ photoproduction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

First measurements of D{sub α} spectrum produced by anisotropic fast ions in the gas dynamic trap

Angled injection of eight deuterium beams in gas dynamic trap (GDT) plasmas builds up the population of fast ions with the distribution function, which conserves a high degree of initial anisotropy in space, energy, and pitch angle. Unlike the Maxwellian distribution case, the fast ion plasma component in GDT cannot be exhaustively characterized by the temperature and density. The instrumentation complex to study of fast ions is comprised of motional Stark effect diagnostic, analyzers of charge exchange atoms, and others. The set of numerical codes using for equilibrium modeling is also an important tool of analysis. In the recent campaign of summer 2014, we recorded first signals from the new fast ion D-alpha diagnostic on GDT. This paper presents the diagnostic description and results of pilot measurements. The diagnostic has four lines of sight, distributed across the radius of an axially symmetric plasma column in GDT. In the present setup, a line-integrated optical signal is measured in each channel. In the transverse direction, the spatial resolution is 18 mm. Collected light comes to the grating spectrometer with the low-noise detector based on a charge-coupled device matrix. In the regime of four spectra stacked vertically on the sensor, the effective spectral resolution of measurements is approximately 0.015 nm. Exposure timing is provided by the fast optical ferroelectric crystal shutter, allowing frames of duration down to 70 μs. This number represents the time resolution of measurements. A large dynamic range of the camera permits for a measurement of relatively small light signals produced by fast ions on top of the bright background emission from the bulk plasma. The fast ion emission has a non-Gaussian spectrum featuring the characteristic width of approximately 4 nm, which can be separated from relatively narrow Gaussian lines of D-alpha and H-alpha coming from the plasma periphery, and diagnostic beam emission. The signal to noise ratio varies from approximately ten for the central channel to approximately five for the outermost channel. We used the special set of Monte Carlo codes to fit the measured spectra. The shape of model fit shows a good agreement with the experimental fast ion D-alpha spectrum.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2011

Measurement of CP Violation in B Anti-B Mixing on the Recoil of Partially Reconstructed Anti-B0 to D* L- Anti-Nu/L Using Kaon Tags

After its formulation in 1960's the Standard Model of Fundamental Interactions has gone through an impressive series of successes, begun with the discovery of neutral weak currents [1] and the experimental observations of the massive carriers of weak interactions, the W ± and Z 0 bosons [2], [3]. High precision measurements performed at LEP and SLAC test the validity of the theory to an unprecedented level of accuracy and do not show any significant deviations with respect to the Standard Model predictions. One of the attractive features of the Standard Model is the description of the phenomena which violate the matter-antimatter symmetry (CP), and this violation uniquely depends (in the quark sector) on a weak phase in the matrix describing the couplings among different quark flavors. CP-violation was discovered in 1964 as a tiny effect in the mixing of the K 0 - $\bar{K}$ 0 system [12] but, after a few decades of study of the physics of K mesons, no strong confirmation of the Standard Model can be obtained on the mechanism which generates CP-violation. On the other hand the physics of B mesons is suitable for a pretty large number of measurements which can confirm or disprove this aspect of the theory. The main goal of the BABAR and Belle experiments physics program is to test the description of CP-violation and flavor physics mainly from the decays of B u and B d mesons. Soon after the beginning of data-taking in 1999, CP-violation was discovered in the interference between mixing and decay in the golden channel B 0 → J/Ψ}K 0 [17] [18], while in 2004 a large direct charge asymmetry was observed in the B 0 → K + π - channel [16]. There is a third kind of CP-violation which can be exhibited by the B d - $\bar{B}$ d system, the so called CP-violation in mixing. The Standard Model predicts this asymmetry to be small, possibly out of reach of current experiments, but several New Physics models contain new particles and couplings which can enhance it up to detectable levels. In this thesis we search for CP-violation in B d - $\bar{B}$ d mixing at the BABAR experiment. We reconstruct one of the two B mesons produced at the PEP-II electromagnetic collider using the partial reconstruction technique, while the flavor of the other B is inferred by the charge of a kaon identified among its decay products. Given the smallness of the physical asymmetry we want to measure, a crucial aspect of this analysis is the control of spurious charge asymmetries arising from the interaction of particles with the detector material. We accomplish this by using a control sample of charged kaons on the same data we use in our analysis. After a brief introduction of the theoretical framework and the phenomenology of the decays of B mesons at a B-factory (chapters 1 and 2), we will review in chapter 3 the current experimental results on this topic. We will then describe the characteristics of the collider and the experimental apparatus (chapter 4) used to perform our measurement. The available dataset and the event pre-selection techniques are treated in chapter 5, while the analysis method is discussed in detail in the following one. In chapters 7 and 8 the definitions of the probability density functions used to model each component of our sample are given and then they are tested in samples of simulated data. Toy and reweighted Monte Carlo data are used in chapter 9 to test the sensitivity of our fitting procedure to the physical parameters related to CP violation; chapter 10 discusses the possibility of modeling some of the components of our sample directly on the data. Finally the fit on the real data sample is described in chapter 11 and the treatment of systematic uncertainties is done in chapter 12, while the final result is given in chapter 13.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Spinor $GW$ Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density-functional theory. However, accurate treatment of materials with strong spin-orbit coupling (such as many topological materials of recent interest, and thermoelectrics) often requires a nonperturbative approach using spinor wave functions in the Kohn-Sham equation and GW/BSE. Such calculations have only recently become available, in particular for the BSE. Here, we have implemented this approach in the plane-wave pseudopotential GW/BSE code BerkeleyGW, which is highly parallelized and widely used in the electronic-structure community. We present reference results for quasiparticle band structures and optical absorption spectra of solids with different strengths of spin-orbit coupling, including Si, Ge, GaAs, GaSb, CdSe, Au, and Bi 2 Se 3 . The calculated quasiparticle band gaps of these systems are found to agree with experiment to within a few tens of meV. SOC splittings are found to be generally in better agreement with experiment, including quasiparticle corrections to band energies. The absorption spectrum of GaAs is not significantly impacted by the inclusion of spin-orbit coupling due to its relatively small value (0.2 eV) in the Λ direction, while the absorption spectrum of GaSb calculated with the spinor GW/BSE captures the large spin-orbit splitting of peaks in the spectrum. For the prototypical topological insulator Bi 2 Se 3 , we find a drastic change in the low-energy band structure compared to that of DFT, with the spinorial treatment of the GW approximation correctly capturing the parabolic nature of the valence and conduction bands after including off-diagonal self-energy matrix elements. We present the detailed methodology, approach to spatial symmetries for spinors, comparison against other codes, and performance compared to spinless GW/BSE calculations and perturbative approaches to SOC. This work aims to spur further development of spinor GW/BSE methodology in excited-state research software and enables a more accurate and detailed exploration of electronic and optical properties of materials containing elements with large atomic numbers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Cosmic shear measurements with Dark Energy Survey Science Verification data

Here, we present measurements of weak gravitational lensing cosmic shear two-point statistics using Dark Energy Survey Science Verification data. We also demonstrate that our results are robust to the choice of shear measurement pipeline, either ngmix or im3shape, and robust to the choice of two-point statistic, including both real and Fourier-space statistics. Our results pass a suite of null tests including tests for B-mode contamination and direct tests for any dependence of the two-point functions on a set of 16 observing conditions and galaxy properties, such as seeing, airmass, galaxy color, galaxy magnitude, etc. We furthermore use a large suite of simulations to compute the covariance matrix of the cosmic shear measurements and assign statistical significance to our null tests. We find that our covariance matrix is consistent with the halo model prediction, indicating that it has the appropriate level of halo sample variance. We also compare the same jackknife procedure applied to the data and the simulations in order to search for additional sources of noise not captured by the simulations. We find no statistically significant extra sources of noise in the data. We determined that the overall detection significance with tomography for our highest source density catalog is 9.7 σ. Cosmological constraints from the measurements in this work are presented in a companion paper [DES et al., Phys. Rev. D 94, 022001 (2016).].

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

AGR-5/6/7 Fuel Fabrication Report

The U.S. Department of Energy Office of Nuclear Energy (DOE NE) and the Idaho National Laboratory (INL) Advanced Reactor Technologies (ART) Advanced Gas Reactor (AGR) Fuel Development and Qualification program (referred to as AGR Fuel program hereafter) are pursuing qualification of tristructural isotropic (TRISO) coated particle fuel for use in high temperature gas cooled reactors (HTGRs). The AGR Fuel program was established to provide a fuel qualification data set in support of the licensing and operation of an HTGR. BWX Technologies Nuclear Operations Group (BWXT-NOG) was subcontracted to fabricate the fuel for the AGR program. Several investments and innovations were realized in preparation to fabricate fuel for the AGR-5/6/7 irradiation experiments that brought fuel fabrication fully out of the laboratory and into engineering-scale operations. These included: • Increased the kernel fabrication line capacity and uniformity • Upgraded ancillary support equipment and processes for the tristructural isotropic (TRISO) coating furnace • Demonstrated efficient production of the matrix precursor powder by dry jet milling of co mingled components • Demonstrated an engineering-scale method for quick and efficient overcoating TRISO particles with the matrix precursor • Demonstrated an automated, multi cavity compacting system with a volumetric feed system • Demonstrated a combined-cycle thermal treatment furnace These changes increased production rates of some of these processes by an order of magnitude or more while eliminating the use of flammable solvents, multiple grinding and sorting operations, and the weighing out of individual die charges. Three fuel kernel lots were fabricated for production of the fuel for AGR-5/6/7. The initial lot (J52R-16-39316) was certified to fuel specifications but was not used because the kernels had a high fraction of internal fissures that caused an unacceptable fraction of the kernels to fragment when charged to the coating furnace where the TRISO coating would be deposited. Fragmented kernels increased the dispersed uranium in the particles and produced a worrisome fraction of dimpled particles with an elevated probability of in-pile failure. After some efforts to identify the cause of the fissure formation, two additional lots were produced with much lower fissure fractions, J52R-16-69317 and 69318. The latter kernel lot was a backup to the first and was not needed. Multiple kernel batches were composited to form each of the lots so as to simulate a commercial-scale operation where kernel batches would also be composited. Multiple TRISO coating runs were performed and the product characterized so that several could be composited into a TRISO lot. TRISO lot J52R-16-98005 conformed to all fuel specifications except the mean outer pyrocarbon (OPyC) layer thickness was thinner than specified. Furthermore, it was determined that the TRISO lot had a dispersed uranium fraction (DUF) that might result in the compacts not meeting the DUF specification. A review of the role of the OPyC layer and consequences of the DUF by the Technical Coordination Team and INL concluded that the fuel was acceptable for use in the AGR-5/6/7 irradiation experiment. The TRISO particles were overcoated with the matrix precursor that had been produced in a jet-milling operation. The overcoating was performed in equipment originally designed to coat pharmaceuticals. The overcoating process performed well; producing highly spherical and uniform overcoats requiring little upgrading and no recycle or rework. TRISO particles were overcoated with the matrix precursor to achieve nominal volumetric packing fractions (PFs) of TRISO particles of 25% and 40% for the irradiation experiments. The 40% PF compacts occupy the first and fifth test capsule in the test train while the inner three capsules are loaded with 25% PF compacts. The resinated graphite matrix precursor powder was a derivative of the German A3-27 matrix formulation, which differs from previous AGR irradiation campaigns that used an A3-3 formulation. Jet milling of the matrix powder precursor produced a finer mean graphite particle size than the milling operations used for the A3-3 matrix powder precursor. Changes made in the matrix formula and equipment yielded compacts with significantly higher matrix density than was attained in previous AGR irradiation campaigns. The changes in the matrix formulation and the means of milling the powders also complicated resolution of the three fuel compact defect fractions, DUF, exposed kernel fraction (EKF), and the silicon carbide defect fraction (SDF). Characterization data from BWXT-NOG had some anomalous results, so samples of the fuel compacts and overcoated TRISO particles were also analyzed by Oak Ridge National Laboratory (ORNL) to ensure that the defect fractions were accurately characterized.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Multiscale model of metal alloy oxidation at grain boundaries

High temperature intergranular oxidation and corrosion of metal alloys is one of the primary causes of materials degradation in nuclear systems. In order to gain insights into grain boundary oxidation processes, a mesoscale metal alloy oxidation model is established by combining quantum Density Functional Theory (DFT) and mesoscopic Poisson-Nernst-Planck/classical DFT with predictions focused on Ni alloyed with either Cr or Al. Analysis of species and fluxes at steady-state conditions indicates that the oxidation process involves vacancy-mediated transport of Ni and the minor alloying element to the oxidation front and the formation of stable metal oxides. The simulations further demonstrate that the mechanism of oxidation for Ni-5Cr and Ni-4Al is qualitatively different. Intergranular oxidation of Ni-5Cr involves the selective oxidation of the minor element and not matrix Ni, due to slower diffusion of Ni relative to Cr in the alloy and due to the significantly smaller energy gain upon the formation of nickel oxide compared to that of Cr{sub 2}O{sub 3}. This essentially one-component oxidation process results in continuous oxide formation and a monotonic Cr vacancy distribution ahead of the oxidation front, peaking at alloy/oxide interface. In contrast, Ni and Al are both oxidized in Ni-4Al forming a mixed spinel NiAl{sub 2}O{sub 4}. Different diffusivities of Ni and Al give rise to a complex elemental distribution in the vicinity of the oxidation front. Slower diffusing Ni accumulates in the oxide and metal within 3 nm of the interface, while Al penetrates deeper into the oxide phase. Ni and Al are both depleted from the region 3–10 nm ahead of the oxidation front creating voids. The oxide microstructure is also different. Cr{sub 2}O{sub 3} has a plate-like structure with 1.2–1.7 nm wide pores running along the grain boundary, while NiAl{sub 2}O{sub 4} has 1.5 nm wide pores in the direction parallel to the grain boundary and 0.6 nm pores in the perpendicular direction providing an additional pathway for oxygen diffusion through the oxide. The proposed theoretical methodology provides a framework for modeling metal alloy oxidation processes from first principles and on the experimentally relevant length scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

First-principles study of inert gas incorporation and migration in zirconium nitride

Uranium-Molybdenum alloy based fuels are the most promising fuel for the future high performance research reactors using low enriched uranium (LEU). However, when used in dispersion with aluminum, significant amount of interaction products form at the interface between the UMo fuel particle and the surrounding Al during in-pile tests which leads to non-acceptable swelling. To reduce the swelling in U-Mo/Al dispersion fuel at high burnups, different diffusion barrier coatings, e.g., ZrN, were deposited on the U-Mo particles to avoid the interaction between fuel particles and the Al matrix. These diffusion barrier coatings are very effective in reducing the formation of interaction layer and therefore the fuel swelling. So far, ZrN is selected as the candidate coating material for the European Dispersion Fuel program due to the superior thermophysical properties of ZrN. The thermodynamic and kinetic stability of ZrN coating with respect to Al and U-Mo has been studied by the current authors using density functional theory calculations. So far there are very few studies of the diffusion behaviors of inert gases in ZrN. A recent publication on irradiated (Pu,Zr)N reveals that the majority of fission-induced Xe is retained in the material, while He is release to the fuel pin to a large extent. This raises the questions on the underlying differences of inert gas behavior in nitride fuel. Therefore, the purpose of this study is to understand the incorporation and migration behavior of inert gases He, Kr and Xe in ZrN using density functional theory (DFT) based first-principles calculations. Using density-functional theory calculations we provided a systematic study of the incorporation and migration of fission gases in ZrN. We investigated the formation energies of several defects (vacancies, interstitials, divacancies, Frenkel pairs, and Schottky defects) and the incorporation energies of inert gases in these defects. Results show that the formation energies of point defects are strongly affected by the chemical potentials of N and Zr species. The energetically most favorable incorporation site for fission gases is found to be the first nearest neighbor Schottky defect, in which the fission gas atom sits at somewhere between the Zr and N vacancies. The predicted solution energies of rare gases, i.e, He, Kr and Xe, in ZrN, is almost linearly dependent on the atom size of inert gases. We compared the solution energy Xe in ZrN with several other nuclear materials with the same B1 structure (MX), e.g., TiN, UN and UC. The solution energies of Xe in MX are closely related to the size of vacancy sites. The potential migration mechanisms of Xe in ZrN include interstitial and vacancy-assisted diffusion. The calculations show that vacancies essentially act as Xe trapping sites. The migration behavior of Xe in N and Zr divacancy and Schottky defects were compared with that through tetrahedral interstitials. It is found that the migration barrier is much lower with the interstitial mechanism than those with the vacancy mechanism. Therefore, at low temperatures Xe diffusion in ZrN is mostly through the interstitial mechanism or existing grain boundaries while at high temperature volume diffusion could be preferred, i.e., diffusion with Zr and N vacancies. (authors)

36 MATERIALS SCIENCE↗
NASA NTRS2000

TPS Materials and Costs for Future Reusable Launch Vehicles

There is considerable interest in developing new reusable launch vehicles (RLVs) for reducing the cost of transporting payload to and from orbit. This work reviews thirteen candidate thermal protection system (TPS) options currently available for RLVs. It is useful to begin with the current Shuttle TPS layout as a reference. The nose cap and wing leading edge , which reach the highest temperatures, are made of reinforced carbon-carbon (RCC) that is protected from oxidation by an external coating (about 0.020" thick) of silicon-carbide. Most of the windward surface is 9 lb/cubic ft ceramic tiles (LI-900) with a thin (about 0.012") coating of Reaction Cured Glass (RCG). The leeward side of the vehicle is covered largely by AFRSI, a quilted ceramic blanket, and FRSI, a polyamide felt. These four materials can be considered first generation reusable TPS. Since the time of the Shuttle design, considerable progress has been made advancing TPS technologies in terms of thermal performance, robustness, and cost. For each of the major systems, a second generation ceramic TPS has been developed, tested, and characterized. Metallic-based systems have also been developed. For applications requiring RCC in the past, advanced carbon-carbon (ACC) is now available. This material has better mechanical properties, somewhat higher temperature capability to 2900F and greatly increased oxidation resistance. New carbon fiber reinforced silicon-carbide matrix composites (C/SiCs) have shown additional improvement in properties over ACC with use temperatures to 3000F and above. For rigid tiles, NASA Ames has made two significant advancements. The first is a tile substrate called Alumina Enhanced Thermal Barrier, or AETB, that incorporates alumina fibers for improved dimensional stability at high temperatures, to 2600F and above. This material can be made to densities as low as 8 lb/cubic ft. The second is a coating preparation called Toughened Uni-piece Fibrous Insulation, or TUFT, that penetrates about 0.1 in. into the tile substrate. The resulting composite, with a functionally gradient density near the surface, provides orders of magnitude increased damage resistance compared with RCG coated LI-900, with only a small weight increase. The TPS that combines these two developments is called AETB-8/TUFI and has been adopted for high damage areas on the Shuttles. Two notable developments have occur-red in flexible ceramic blanket technology. The first is aluminoborosilicate-based fibers with use temperatures of 2200F and above," in comparison to quartz and silica fiber used in AFRSI which have multi-use temperature limits of 1200 to 1400F. Blankets incorporating these new high temperature fibers are referred to as AFRSI-HT. The second is an integral weaving techniques that produces a fluted core blanket with a smoother surface and greater resistance to aero-acoustic noise, to levels as high as 170 dB. This Ames innovation is called Tailorable Advanced Blanket Insulation, or TABI. Finally, for felt-based TPS, Boeing is developing Polybenzimidazole Blanket Insulation, or PBI, with a multi-use temperature limit of 1000F and above, in contrast to Shuttle FRSI which has a multi-use temperature limit of about 700F. 1.6 NASA Langley and BF Goodrich (formerly Rohr Corp.) have led the development of metallic-based TPS. This activity uses essentially three approaches: metallic tiles which encase a fibrous ceramic batting in a box fabricated largely from metallic honeycombs, typically Nickel based alloys; metallic honeycomb sheets, made of Nickel-based alloys, incorporating a fibrous back-side insulation encapsulated in a metallic foil bag, providing reduced weight; and metallic multi-wall, which is comprised of dimpled Titanium metal sheets, which are stacked and then diffusion bonded at contact points to form the TPS. The Nickel-based systems can be used up to temperatures of about 1800F, and the Titanium system to about 100F. These thirteen TPS materials have pros and cons to their usage in terms of temperature capability, weight, initial cost, and maintenance. Carbon-carbon and C/SiC systems have the highest temperature capability but are relatively expensive and heavy, requiring significant time, expertise, and costly facilities and tools for design and fabrication. Second generation ceramic tiles are relatively light, durable, simple to fabricate and easy to install; however, waterproofing is a concern. Blankets and felts are light, simple, inexpensive, and easy to install over curved vehicle surfaces, but durability and waterproofing are concerns. Metallics are robust and appear to have eliminated waterproofing, but they tend to be heavy and relatively expensive, requiring costly facilities and tools. If thin metal sheets are used to reduce weights, then issues arise from possible metal fatigue and corrosion caused by thermal cycling, pressure oscillations, and environmental exposure. For application to future RLVs, system analyses show that a significant component of the vehicle life cycle cost is from the TPS; however, it is difficult to quantify and to compare the potential savings of advanced systems without performing full vehicle designs using each of the different options. Because this entails a considerable effort and also tends to submerge TPS cost impacts under unrelated vehicle design assumptions, there is a clear need for a simpler quantitative method to evaluate the cost impact of different TPS options. To this end, this work introduces a TPS life-cycle cost parameter which is easily computed and applicable to generic RLVs.

Rasky, Dan J.↗