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DOE OSTI2021

Theory of subcycle time-resolved photoemission: Application to terahertz photodressing in graphene

Here, motivated by recent experimental progress we revisit the theory of pump–probe time- and angle-resolved photoemission spectroscopy (trARPES), which is one of the most powerful techniques to trace transient pump-driven modifications of the electronic properties. The pump-induced dynamics can be described in different gauges for the light–matter interaction. Standard minimal coupling leads to the velocity gauge, defined by linear coupling to the vector potential. In the context of tight-binding (TB) models, the Peierls substitution is the commonly employed scheme for single-band models. Multi-orbital extensions – including the coupling of the dipole moments to the electric field – have been introduced and tested recently. In this work, we derive the theory of time-resolved photoemission within both gauges from the perspective of nonequilibrium Green’s functions. This approach naturally incorporates the photoelectron continuum, which allows for a direct calculation of the observable photocurrent. Following this route we introduce gauge-invariant expressions for the time-resolved photoemission signal. The theory is applied to graphene pumped with short terahertz pulses, which we treat within a first-principles TB model. We investigate the gauge invariance and discuss typical effects observed in subcycle time-resolved photoemission. Our formalism is an ideal starting point for realistic trARPES simulations including scattering effects.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Poly(4-vinylbenzoic acid): A Re-Engineered Binder for Improved Performance from Water-Free Slurry Processing for Silicon Graphite Composite Electrodes

In silicon-based lithium-ion batteries, polymeric binders play the crucial role of “gluing” the electrode matrix together, providing strong adhesion between the active silicon (Si) and conductive carbon particles and keeping them in electrical contact, despite considerable volumetric changes during cycling. While remarkable progress has been seen in the development of binders, improved cycling performance is still needed to fully enable Si anodes. Achieving that end requires in turn a better understanding of the relationship between binder properties and cell cycling performance. Here, we describe a novel polymer binder, poly(4-vinylbenzoic acid) (P4VBA), developed by re-engineering the widely used poly(acrylic acid) (PAA) binder to explore that relationship. The modified structure produces a binder that is more compatible with 1-methyl-2-pyrrolidinone (NMP) slurries and affords much improved cycling performance of the fabricated cells. Compared with PAA binders, P4VBA provides higher initial and average capacities and better capacity retention. While P4VBA offers an interesting alternative to wet processing of the Si-based electrodes, this re-engineered binder is an initial effort to develop a better binder material by exploring the relationship between binder and cell cycling performance.

25 ENERGY STORAGE↗

DOE OSTI2018

Role of Interfaces in Two-Dimensional Photocatalyst for Water Splitting

Here, we report hydrogen generation from the direct splitting of water by photocatalysis is regarded as a promising and renewable solution for the energy crisis. The key to realize this reaction is to find an efficient and robust photocatalyst that ideally makes use of the energy from sunlight. Recently, due to the attractive properties such as appropriate band structure, ultrahigh specific surface area, and more exposed active sites, two-dimensional (2D) photocatalysts have attracted significant attention for photocatalytic water splitting. This Review attempts to summarize recent progress in the fabrication and applications of 2D photocatalysts including graphene-based photocatalysts, 2D oxides, 2D chalcogenides, 2D carbon nitride, and some other emerging 2D materials for water splitting. The construction strategies and characterization techniques for 2D/2D photocatalysts are summarized. Particular attention has been paid to the role of 2D/2D interfaces in these 2D photocatalysts as the interfaces and heterojunctions are critical for facilitating charge separation and improving photocatalysis efficiency. We also critically discuss their stability as photocatalysts for water splitting. Lastly, we highlight the ongoing challenges and opportunities for the future development of 2D photocatalysts in this exciting and still emerging area of research.

08 HYDROGEN↗

DOE OSTI2016

Overview of the superconducting undulator development program at ANKA

Superconducting undulators (SCUs) have the potential to reach higher brilliance and flux with respect to the state of the art permanent magnet insertion devices. ANKA is collaborating with the industrial partner Babcock Noell GmbH (BNG) to realize NbTi conduction cooled planar devices for low emittance light sources, and is developing the instrumentation to characterize the magnetic field properties and to measure the beam heat load to a cold bore needed for the cryogenic design of SCUs. We present here: the most recent results obtained within the ANKA-BNG collaboration, the progress achieved in the development of the instrumentation, and the in house studies on the application of high temperature superconducting (HTS) tape to the SCU technology.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

Beyond quantum cluster theories: multiscale approaches for strongly correlated systems

The degrees of freedom that confer to strongly correlated systems their many intriguing properties also render them fairly intractable through typical perturbative treatments. For this reason, the mechanisms responsible for their technologically promising properties remain mostly elusive. Computational approaches have played a major role in efforts to fill this void. In particular, dynamical mean field theory and its cluster extension, the dynamical cluster approximation have allowed significant progress. However, despite all the insightful results of these embedding schemes, computational constraints, such as the minus sign problem in quantum Monte Carlo (QMC), and the exponential growth of the Hilbert space in exact diagonalization (ED) methods, still limit the length scale within which correlations can be treated exactly in the formalism. A recent advance aiming to overcome these difficulties is the development of multiscale many body approaches whereby this challenge is addressed by introducing an intermediate length scale between the short length scale where correlations are treated exactly using a cluster solver such QMC or ED, and the long length scale where correlations are treated in a mean field manner. At this intermediate length scale correlations can be treated perturbatively. This is the essence of multiscale many-body methods. Furthermore, we will review various implementations of these multiscale many-body approaches, the results they have produced, and the outstanding challenges that should be addressed for further advances.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Strongly correlated electrons: Ground states, excited states, and transport. Final report

The research supported by this grant focused on the quantum mechanical theory of the electrons in materials and molecules. Progress was made in dealing with electronic correlation effects in the ground state energy of molecular systems, and with topological concepts to classify the electronic state of molecules and materials, including excitation and transport properties. The physical and chemical properties of molecules and materials derive from their electronic structure, but the latter cannot be calculated exactly even with the most powerful computers because the computational cost of solving the exact equations of quantum mechanics increases exponentially with the number of electrons. The exponential cost originates from the correlations among the electrons that repel each other via Coulombic forces. In this project we have developed a new functional approximation for the ground state electronic energy that includes explicitly, and in a controllable way, the effects of the interelectronic correlations. In addition we have further developed topological concepts for classifying the electronic states of periodic ring molecules and solids. Topological concepts are very powerful because they allow us to predict subtle properties of materials and molecules using very general geometrical properties of the electron wavefunctions that do not depend on the quantitative details of the electronic interactions, which are very difficult to calculate with high accuracy. The development of a new class of controlled functional approximations for the ground state energy of molecules and materials was the main goal of the project. It has been fulfilled with the formulation of the occupation-probabilities natural orbital functional theory (OP-NOFT). This approach introduces new theoretical concepts but practical application has proved to be harder than anticipated. So far it has been utilized only at its lowest level of approximation in the context of relatively small molecules (with up to 16 atoms). The study of topological properties of the electron wavefunctions in materials was not proposed in the original proposal but was prompted during the funding period by our interaction with leading experimental groups in materials chemistry and physics at Princeton University.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

An Exchange-Correlation Functional Capturing Bulk Surface and Confinement Physics

Due to its balance of accuracy and computational cost, density functional theory has become the method of choice for computing the electronic structure and related properties of materials. However, present-day semilocal approximations to the exchange-correlation energy of density functional theory break down for materials containing d and f electrons. In this report we summarize our progress in addressing this issue. We describe the construction of the BSC exchange-correlation functional within the subsystem functional formalism which enables us to capture bulk, surface, and confinement physics with a single exchange-correlation functional. We report on the initial assessment of this functional within the jellium surface system and demonstrate that the BSC functional captures the confinement physics more accurately than standard semilocal exchange-correlation functionals. We conclude by outlining our future research objectives which focus on refining the functional form of the BSC functional and achieving significantly more accurate energetics of materials containing f and d electrons than existing semilocal functionals.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

In-situ Characterizations of Microstructural Degradation of Perovskite Solar Cells

Rapid progress has been achieved in perovskite solar cells (PSCs), and their efficiencies have improved from 3.8 % to 24.2 % in less than a decade. With low-cost processing, PSCs have shown exciting photovoltaic (PV) properties, such as effective optical absorption, a long carrier lifetime, and unique defect tolerance. While recent studies demonstrated improved stability up to 100 days, PSC technology is still challenged to meet the stringent industry requirements for commercialization. Despite considerable efforts, the underlying physical mechanisms for the inferior stability of PSCs are not well understood. One reason for this divergence is that many established measurement techniques (e.g., quantum efficiency, photoluminescence) probe the properties on length scales far greater than that of electronic and/or structural inhomogeneity (i.e., < 1 μm near grain boundaries) and therefore characterize convoluted and/or averaged properties. Ion/electron beam-based techniques have been extensively used to access the microstructures of PSCs, enabling atomic/nanoscale structural, chemical, optical, and electrical characterizations. For example, focused ion beam (FIB) milling produces an atomically smooth surface that minimizes the artifacts attributed to the surface roughness. FIB techniques can also create a well-defined cross-section of PSCs without mechanical damage in a physical cleaving sample preparation. While powerful, there are some concerns about possible beam damage of inorganic-organic perovskites via chemical-bond breakage and local heating. This project aims to comprehensively understand how the microstructural/interfacial properties of PSCs (e.g., Methylammonium Lead Iodide [MAPbI 3 ]) are modified under the irradiating ion beams. Specifically, we investigate the sub-surface properties of PSCs before and after Ar-ion beam injections. Kelvin probe force microscopy (KPFM) measures the contact potential differences (CPDs). Photoluminescence (PL) microscopy in conjunction with Finite-Difference Time-Domain (FDTD) simulations infers the formation of a “dead layer” (< 15 nm) on the subsurface of MAPbI 3 during Ar+ milling processes while preserving the initial bulk properties. The x-ray photoemission spectroscopy (XPS) confirms this modified surface is a lead-rich and iodine-deficient surface. We initiate customizing in-situ measurement setup while measuring the local optical and electrical properties of PSC under thermal (cooling, heating) and light stressors. Our results provide in-depth knowledge of the ion-beam impact on metal-halide perovskites and how this modified sub-surface impacts their properties under accelerated stressors of light and heat. Intensive Monte Carlo simulations of an electron beam interacting with PSCs provide the beam energy distribution in PSCs, proposing possible measurement conditions of using e-beam with minimizing beam damage. Our in-situ measurement platform can accommodate the diverse architecture of PSC devices for studying deterioration mechanisms under mixed environmental stressors.

14 SOLAR ENERGY↗

DOE OSTI2018

High-Entropy Alloys (HEA): Fundamentals and Applications

This book provides a systematic and comprehensive description of high-entropy alloys (HEAs). The authors summarize key properties of HEAs from the perspective of both fundamental understanding and applications, which are supported by in-depth analyses. The book also contains computational modeling in tackling HEAs, which help elucidate the formation mechanisms and properties of HEAs from various length and time scales.<br>High-entropy alloys (HEAs) [1,2] loosely refer to multi-principal-element solid solution alloys due to their high configurational entropy, in contrast to traditional alloys, which focus on the edge or corner of phase diagrams with one principal component. The unique compositions and the resulting attractive properties of HEAs have stimulated growing research interest due to scientific curiosity and potential industrial applications [3,4]. In order to balance the properties for targeted applications, the microstructure of HEAs can be a single phase or multiphases, and traditional physical metallurgy principles have been applied to develop a variety of HEAs, including high-entropy stainless steels, high-entropy superalloys, high-entropy refractory alloys, high-entropy light-weight alloys, high-entropy oxides, high-entropy metallic compounds, etc. However, great challenges still remain in the fundamental understanding of HEAs formation and their properties, and potential high-performance HEAs are yet to be explored. This special issue is meant to collect contributions from authors working in the various fields of HEAs to timely disseminate the rapid progress in this fascinating and expanding class of advanced materials.

Gao, Michael↗

NASA NTRS1982

A study of fiber materials for use in temperature resistant fiber reinforced composites

This study has been directed at characterizing the micro-properties of candidate ceramics and glasses for use in making fibers used in fiber reinforced material composites. Particular emphasis has been given into developing techniques to guide the optimization of fiber properties. The Scanning Electron Microscope (SEM) and X-ray Diffractometer (XRD) have been used to help collate the method of synthesis, crystal structure and surface morphology with physical performance parameters. As a result, progress has been made in characterizing such materials. This increased understanding makes the previous research worthy of further study.

Bachowsky, M. J.↗

NASA NTRS1987

Limitations on relating ocean surface chlorophyll to productivity

An important potential use of ocean color chlorophyll data is to determine other important properties of the marine biosphere, such as primary productivity, new production, and particulate fluxes at spatial scales larger and temporal scales longer than those possible with ground-based observations. Such determinations will likely progress from relatively simple empirical correlations to algorithms that are actually predictive models of ecosystem dynamics. As an example, this paper demonstrates how an empirical correlation between nitrate concentration and new production can be understood by a simple productivity model. Several models are then constructed to examine the functional relationship between total production and surface chlorophyll. The empirical correlation is substantially different than the analogous relation in the model. Understanding the relationship between surface chlorophyll and productivity on a global scale will probably require families of models for various marine ecosystems.

Volk, Tyler↗

NASA NTRS1999

High Speed Civil Transport Design Using Collaborative Optimization and Approximate Models

The design of supersonic aircraft requires complex analysis in multiple disciplines, posing, a challenge for optimization methods. In this thesis, collaborative optimization, a design architecture developed to solve large-scale multidisciplinary design problems, is applied to the design of supersonic transport concepts. Collaborative optimization takes advantage of natural disciplinary segmentation to facilitate parallel execution of design tasks. Discipline-specific design optimization proceeds while a coordinating mechanism ensures progress toward an optimum and compatibility between disciplinary designs. Two concepts for supersonic aircraft are investigated: a conventional delta-wing design and a natural laminar flow concept that achieves improved performance by exploiting properties of supersonic flow to delay boundary layer transition. The work involves the development of aerodynamics and structural analyses, and integration within a collaborative optimization framework. It represents the most extensive application of the method to date.

Manning, Valerie Michelle↗

NASA NTRS2007

Polymeric Materials for Aerospace Power and Propulsion: Overview of Polymer Research at NASA Glenn

Weight, durability and performance are all major concerns for any NASA mission. Use of lightweight materials, such as fiber reinforced polymer matrix composites can lead to significant reductions in vehicle weight and improvements in vehicle performance. Research in the Polymeric Materials Branch at NASA Glenn is focused on improving the durability, properties, processability and performance of polymeric materials by utilizing both conventional polymer science and engineering as well as nanotechnology and bioinspired approaches. This presentation will provide an overview of these efforts and highlight recent progress.

Meador, Michael A.↗

NASA NTRS2014

Calculation of State Specific Rate Coefficients for Non-Equilibrium Hypersonics Applications: from H(Psi) = E(Psi) to k(T) = A *exp(-E(sub a)/RT)

Development of High-Fidelity Physics-Based Models to describe hypersonic flight through the atmospheres of Earth and Mars is underway at NASA Ames Research Center. The goal is to construct chemistry models of the collisional and radiative processes that occur in the bow shock and boundary layers of spacecraft during atmospheric entry that are free of empiricism. In this talk I will discuss our philosophy and describe some of our progress. Topics to be covered include thermochemistry, internal energy relaxation, collisional dissociation and radiative emission and absorption. For this work we start by solving the Schrodinger equation to obtain accurate interaction potentials and radiative properties. Then we invoke classical mechanics to compute state-specific heavy particle collision cross sections and reaction rate coefficients. Finally, phenomenological rate coefficients and relaxation times are determined from master equation solutions.

aerothermodynamics↗

NASA NTRS2015

3D Progressive Damage Modeling for Laminated Composite Based on Crack Band Theory and Continuum Damage Mechanics

A simple continuum damage mechanics (CDM) based 3D progressive damage analysis (PDA) tool for laminated composites was developed and implemented as a user defined material subroutine to link with a commercially available explicit finite element code. This PDA tool uses linear lamina properties from standard tests, predicts damage initiation with an easy-to-implement Hashin-Rotem failure criteria, and in the damage evolution phase, evaluates the degradation of material properties based on the crack band theory and traction-separation cohesive laws. It follows Matzenmiller et al.'s formulation to incorporate the degrading material properties into the damaged stiffness matrix. Since nonlinear shear and matrix stress-strain relations are not implemented, correction factors are used for slowing the reduction of the damaged shear stiffness terms to reflect the effect of these nonlinearities on the laminate strength predictions. This CDM based PDA tool is implemented as a user defined material (VUMAT) to link with the Abaqus/Explicit code. Strength predictions obtained, using this VUMAT, are correlated with test data for a set of notched specimens under tension and compression loads.

Wang, John T.↗

NASA NTRSDate not supplied

Development of a Combined Cohesive and Virtual Crack-Closure Technique Approach to Represent R-Curves

Resistance curve (R-curve) effects due to fiber bridging, crack migration, and other blunting mechanisms are common in composite laminates. These mechanisms can dramatically increase the resistance to crack propagation but can be challenging to simulate. Delamination with R-curves can be analyzed using cohesive zone modeling (CZM) or the virtual crack closure technique (VCCT). Large fracture process zones can be simulated with CZM, but they require highly refined meshes. Coarser meshes can be used with VCCT, but this method is only applicable to small fracture process zones with R-curves defined as functions of position. Therefore, a technique with the computational efficiency of VCCT and the natural ability of cohesive elements to represent large fracture process zones is desirable. An approach is proposed that starts as a CZM in which the cohesive traction separation law (TSL) is separated into high-strength (HS) and low-strength (LS) components. The HS part, which is responsible for the mesh requirements of the CZM analysis, is replaced by VCCT. The combined method is evaluated by analyzing the response of double cantilevered beam specimens. Two specimen layup configurations, [0/90/90/0] 3s and [0/90/90/0] 9s , are evaluated. The R-curve response from each configuration is determined and applied to the constitutive properties of models built with CZM and with VCCT. The results and computational efficiency of the CZM, VCCT, and combined approaches are compared. The results are indicative that a combined cohesive/VCCT approach can enable progressive failure analyses to retain the computational efficiency of VCCT with the ability of the cohesive elements to capture R-curve effects.

Virtual Crack-Closure Technique↗

DOE OSTI2017

Science-Driven Optimization of the LSST Observing Strategy

The Large Synoptic Survey Telescope is designed to provide an unprecedented optical imaging dataset that will support investigations of our Solar System, Galaxy and Universe, across half the sky and over ten years of repeated observation. However, exactly how the LSST observations will be taken (the observing strategy or "cadence") is not yet finalized. In this dynamically-evolving community white paper, we explore how the detailed performance of the anticipated science investigations is expected to depend on small changes to the LSST observing strategy. Using realistic simulations of the LSST schedule and observation properties, we design and compute diagnostic metrics and Figures of Merit that provide quantitative evaluations of different observing strategies, analyzing their impact on a wide range of proposed science projects. This is work in progress: we are using this white paper to communicate to each other the relative merits of the observing strategy choices that could be made, in an effort to maximize the scientific value of the survey. The investigation of some science cases leads to suggestions for new strategies that could be simulated and potentially adopted. Notably, we find motivation for exploring departures from a spatially uniform annual tiling of the sky: focusing instead on different parts of the survey area in different years in a "rolling cadence" is likely to have significant benefits for a number of time domain and moving object astronomy projects. The communal assembly of a suite of quantified and homogeneously coded metrics is the vital first step towards an automated, systematic, science-based assessment of any given cadence simulation, that will enable the scheduling of the LSST to be as well-informed as possible.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2018

Interfacial and Transport Property Measurements of Liquid Sodium within a Porous Structure

The sodium thermal electrochemical converter (Na-TEC) is a heat engine that generates electricity via the isothermal expansion of sodium ions through a beta”-alumina solid-electrolyte. The transfer of liquid sodium from a low-pressure condenser to a high-pressure evaporator is necessary to complete the thermodynamic cycle for this conversion process. A unique sodium capillary pump for the Na-TEC is proposed, whereby low-pressure sodium vapor is condensed within a non-wetting (i.e. contact angle > π/2) porous sample. The curvature created at this non-wetting condensation interface supplies a directed force upon the liquid sodium that effectively “pushes” it towards a high pressure region, rather than a traditional capillary wick that “pulls” the liquid. Porous structures made of stainless steel 316 are commercially available, and this material is non-wetting to sodium at the relevant temperature range of the Na-TEC condenser (500K – 673K). An experimental set-up is used to measure several interfacial and transport properties of the condensed sodium within this porous structure. These properties include the temperature dependent Laplace pressure generated at the phase change interface and the permeability of the porous structure. For the former, liquid sodium is in contact with the porous structure and is progressively pressurized with argon gas in increments of ~ 5 kPa until the sodium “breaks through” and the liquid begins to flow. This breakthrough pressure is determined when electrical contact is established between the flowing liquid metal and a set of electrodes cemented into the flow path. The velocity of the flowing sodium can also be measured with these electrodes, and the permeability is then determined by fitting velocity data to the classical Darcy law. Statistically significant results of these measurements, taken at multiple sodium temperatures, are presented. Furthermore, contact angle measurements of sessile sodium drops on stainless steel 316 are demonstrated. This contact angle information is used to define an effective pore radius for the porous structure, which is then validated with microscopy. All the physical parameters described herein are used as inputs in a condensation model to predict the mass flowrate of condensing sodium under a given pressure gradient across the porous structure. This condensation model is used to design the capillary pump for the Na-TEC.

14 SOLAR ENERGY↗