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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Local Markers for Crystalline Topology

Over the last few years, crystalline topology has been used in photonic crystals to realize edge- and corner-localized states that enhance light-matter interactions for potential device applications. However, the band-theoretic approaches currently used to classify bulk topological crystalline phases cannot predict the existence, localization, or spectral isolation of any resulting boundary-localized modes. While interfaces between materials in different crystalline phases must have topological states at some energy, these states need not appear within the band gap, and thus may not be useful for applications. Here, we derive a class of local markers for identifying material topology due to crystalline symmetries, as well as a corresponding measure of topological protection. As our real-space-based approach is inherently local, it immediately reveals the existence and robustness of topological boundary-localized states, yielding a predictive framework for designing topological crystalline heterostructures. In conclusion, beyond enabling the optimization of device geometries, we anticipate that our framework will also provide a route forward to deriving local markers for other classes of topology that are reliant upon spatial symmetries.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Pinning of energy transitions of defects, complexes, and surface states in AlGaN alloys

In this work, we determine the dependence of the defect transition energies, electronic bands, and surface charge neutrality levels in AlGaN. With Vacuum level as reference, we show that energy transitions of localized defects and the surface Fermi level are independent of the alloy composition as electronic bands diverge with the increase in the bandgap as a function of alloy composition. The invariance of localized states on the alloy composition creates a convenient internal reference energy with respect to which other energy states may be measured. We demonstrate a higher generality to the universality rule with the independence of deep transition states of otherwise shallow donor type defects [(+1/+3) transition for VN] and defect complexes (C N +Si III ) in addition to the earlier predicted independent nature of mid-gap states when they are either the antibonding state between cationic impurities and host anion or acceptors at anion sites.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Optical Cycling Functionalization of Arenes

Closed, laser-induced optical transitions (“optical cycling transitions”) of molecules can be used for state preparation and measurement in quantum information science and quantum sensing. Increasingly complex molecular species supporting optical cycling can provide new capabilities for quantum science, and it is not clear if there is a limit on their size or complexity. We explore Ca–O–L molecular constructs to support the optical cycling center, Ca, with ligands, L, being arenes. We find that L can be as large as coronene (i.e., CaOC 24 H 11 ) without losing the diagonality of the Franck–Condon factor (FCF). Furthermore, L can be substituted with electron-withdrawing groups to improve the FCF. Larger L, beyond ~7 rings, can disrupt the diagonality of the FCF by closing the HOMO–LUMO ligand electronic state gap and reordering with the local states on the cycling center. Altogether, we find that optical cycling can be retained for arenes, and we offer a principle for their design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

An Overview on the Local Atomic Displacements and Electronic Structures in BiS{sub 2}/BiSe{sub 2}-Based Superconductors

Superconductivity with layered structure has attracted intensive research interests due to their exotic superconducting properties. In 2012, a new family of BiS{sub 2}-based superconductor with their desired layered structure has been discovered. Recently, the isostructural superconductor with the substitution of Se for all S ions in BiS{sub 2}-based compounds is recognized as the BiSe{sub 2}-based superconductors. To date, enormous efforts were dedicated to explore the physical properties of this new family. Among them, synchrotron radiation-based X-ray absorption spectroscopy (XAS) contributed significantly to the understanding of local atomic structure and the electronic structure of BiS{sub 2}/BiSe{sub 2}-based systems. This article reviewed the progresses in the study of the new BiS{sub 2}/BiSe{sub 2}-based materials revealed by the unique technique XAS, including the determination of valence state, local atomic displacements, as well as the different structural distortion between BiS{sub 2}-based and BiSe{sub 2}-based systems. The superconductivity of BiS{sub 2}- and BiSe{sub 2}-based system is indeed intimately related to valence states and local atomic displacements. Further development of microscopic mechanism of superconductivity in BiS{sub 2}/BiSe{sub 2}-based materials requires synergetic endeavors integrating new experimental, numerical, and theoretical techniques.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Optical properties of nearly lattice-matched GaN/(Al,In)N quantum wells

We report a systematic study of the photoluminescence (PL) properties of a series of nearly lattice-matched (LM) GaN/(Al,In)N single quantum well (SQW) samples, with well thickness ranging from 1.5 to 5 nm, grown by metalorganic vapor phase epitaxy. Temperature dependent PL and time-resolved PL measurements reveal similar trends among the studied SQW samples, which also indicate strong localization effects. The observed PL energy behavior, akin to the S-shape, accompanied first by a narrowing and then a broadening of the PL line width with increasing temperature, closely resemble previous observations made on the more established (In,Ga)N/GaN QW system. The similar trends observed in the PL features of those two QW systems imply that the PL properties of LM GaN/(Al,In)N SQW samples are also governed by localized states. The effects of carrier transfer among these localization sites are clearly observed for the 3 nm thick QW, evidenced by an increasing PL intensity in the lower energy spectral window and a concomitant increase in the corresponding PL decay time. Time-resolved data corroborate the picture of strongly localized carriers and also indicate that above a well thickness dependent delocalization temperature carrier distribution across the localized sites reaches thermal equilibrium, as the PL decay times over different spectral regions converge to the same value. Based on the difference between the calculated QW ground state transition energy, obtained using the envelope wave function formalism, and the measured PL energy, a localization energy of at least a few hundreds of meV has been extracted for all of the studied SQW samples. This rather large value also implies that In-related localization effects are more pronounced in the GaN/(Al,In)N system with respect to those in the (In,Ga)N/GaN one for a similar In content.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Onshore U.S. Carbon Pipeline Deployment: Siting, Safety, and Regulation

Carbon capture, utilization, and storage technology has significant potential to reduce greenhouse gas emissions and mitigate the impact of climate change, particularly in hard-to-decarbonize industrial and commercial sectors. Unless utilization or storage occurs at the same location as carbon capture, which is rare, carbon must be transported from a point source to a utilization or storage site. Pipelines offer significant advantages for large-scale transportation of carbon dioxide over other methods. While studies show that reaching net-zero carbon emissions in the United States by 2050 will require between 29,000 and 66,000 miles of carbon pipelines, the U.S. had deployed fewer than 6,000 miles of carbon pipelines by 2022. Although closing this gap is important to achieving low-carbon goals, carbon pipelines operate in a complex and uncertain local, state and federal regulatory landscape and face public concerns about safety and siting. This report covers numerous regulatory issues surrounding carbon pipeline development, including the current narrow federal definition of carbon dioxide and the considerable variation in state and local governments’ laws and regulations. The report serves as a primer for regulators and stakeholders who seek to better understand the regulatory challenges and opportunities facing this critical infrastructure

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS2007

Solutions Network Formulation Report. Landsat Data Continuity Mission Simulated Data Products for Bureau of Land Management and Environmental Protection Agency Abandoned Mine Lands Decision Support

Presently, the BLM (Bureau of Land Management) has identified a multitude of abandoned mine sites in primarily Western states for cleanup. These sites are prioritized and appropriate cleanup has been called in to reclaim the sites. The task is great in needing considerable amounts of agency resources. For instance, in Colorado alone there exists an estimated 23,000 abandoned mines. The problem is not limited to Colorado or to the United States. Cooperation for reclamation is sought at local, state, and federal agency level to aid in identification, inventory, and cleanup efforts. Dangers posed by abandoned mines are recognized widely and will tend to increase with time because some of these areas are increasingly used for recreation and, in some cases, have been or are in the process of development. In some cases, mines are often vandalized once they are closed. The perpetrators leave them open, so others can then access the mines without realizing the danger posed. Abandoned mine workings often fill with water or oxygen-deficient air and dangerous gases following mining. If the workings are accidentally entered into, water or bad air can prove fatal to those underground. Moreover, mine residue drainage negatively impacts the local watershed ecology. Some of the major hazards that might be monitored by higher-resolution satellites include acid mine drainage, clogged streams, impoundments, slides, piles, embankments, hazardous equipment or facilities, surface burning, smoke from underground fires, and mine openings.

Estep, Leland↗
DOE OSTI2018

Formation of Bound States in the Continuum in Hybrid Plasmonic-Photonic Systems

A bound state in the continuum (BIC) is a localized state of an open structure with access to radiation channels, yet it remains highly confined with, in theory, an infinite lifetime and quality factor. There have been many realizations of such exceptional states in dielectric systems without loss. However, realizing BICs in lossy systems such as those in plasmonics remains a challenge. In this Letter, we explore the possibility of realizing BICs in a hybrid plasmonic-photonic structure consisting of a plasmonic grating coupled to a dielectric optical waveguide with diverging radiative quality factors. The plasmonic-photonic system supports two distinct groups of BICs: symmetry-protected BICs at the Γ point and off-Γ Friedrich-Wintgen BICs. The photonic waveguide modes are strongly coupled to the gap plasmons in the grating, leading to an avoided crossing behavior with a high value of Rabi splitting of 150 meV. Furthermore, we show that the strong coupling significantly alters the band diagram of the hybrid system, revealing opportunities for supporting stopped light at an off-Γ wide angular span.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

When energy doesn’t add up: use of an energyshed framework in assessing progress towards renewable energy transitions

Global progress in energy transitions to support climate mitigation goals has been slower than anticipated; this has prompted shifts away from traditional paradigms of regulated energy ownership towards a model of energy democratization by local communities and individuals. For example, in the United States, local communities in over 250 cities, counties, and states have made pledges to reach 100% renewable electrification by target dates ranging from 2020 to 2050. However, the availability of infrastructure and the competition for renewable energy resources, as well as lack of awareness of these limitations, present significant barriers to overcome. In this study, we explored a subset of 31 of these cities to assess their current electricity generation and how much further they have to go to meet their goals. Through an energyshed framework, we estimated powerplant electricity allocation to each city assuming competition for power from various renewable and non-renewable resource types, as well as look at the ‘best case scenario’ assuming 100% allocation of renewable-sourced electricity for a handful of cities in order to understand the existing and planned energy mixes for 2021 and the following 20 years. It is likely most cities will meet 10% of their energy demand with renewable energy, with best cases scenarios reaching between 35% and 65% renewable penetration, within the next 20–30 years. This highlights the need for infrastructural development in the energy sector, as well as intentional planning efforts in order to make these energy goals a reality.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

National Virtual Biotechnology Laboratory: Report on Rapid R&D Solutions to the COVID-19 Crisis

With funding from the CARES Act, the U.S Department of Energy (DOE) established the National Virtual Biotechnology Laboratory (NVBL) in March 2020 to address key challenges associated with the COVID-19 crisis. NVBL brought together the broad scientific and technical expertise and resources of DOE’s 17 national laboratories to help tackle medical supply short ages, discover potential drugs to fight the virus, develop and validate COVID-19 testing methods, model disease spread and impact across the nation, and understand virus transport in buildings and the environment. National laboratory resources leveraged for this effort include a suite of world-leading user facilities broadly available to the research community, such as light and neutron sources, nanoscale science research centers, sequencing and biocharacterization facilities, and high-performance computing facilities. Within months, NVBL teams produced innovations in materials and advanced manufacturing that mitigated shortages in test kits and personal protective equipment (PPE), creating nearly 1,000 new jobs. They used DOE’s high-performance computers and light and neutron sources to identify promising candidates for antibodies and antivirals that universities and drug companies are now evaluating. NVBL researchers also developed new diagnostic targets and sample collection approaches, and supported U.S. Food and Drug Administration (FDA), Centers for Disease Control and Prevention (CDC), and U.S. Department of Defense (DoD) efforts to establish national guidelines used in administering millions of tests. Researchers used artificial intelligence and high-performance computing to produce near-real-time data analysis to forecast disease transmission, stress on public health infrastructure, and economic impact, which supported decision-makers at the local, state, and national levels. NVBL teams also studied how to control indoor virus movement to minimize uptake and protect human health. NVBL’s accomplishments demonstrate not only the powerful resource represented by DOE’s national laboratories working together to meet national needs, but also the effectiveness of the integrated NVBL framework for rapidly responding to emergencies with research and development (R&D) solutions. As the fight against COVID continues, sustained efforts are needed to confront this pandemic as well as future threats. Examples include: 1) Establishing “supply chains on demand” to meet emergency production needs by leveraging the materials and manufacturing expertise of DOE national laboratories and developing advances in electronics, sensing, robotics, and automation capabilities; 2) Improving the speed and robustness of drug discovery by integrating experimental platforms with DOE’s computational and experimental user facilities, which provide unique resources to support the discovery of high-potential therapeutic agents; 3) Protecting public, environmental, and animal health by developing new testing protocols and instrumentation adaptable to diverse sample types (both physiological and environmental) to quickly detect a wide range of pathogens and monitor other biorisks; 4) Supporting near-real-time data needs of decision-makers at the local, regional, state, and national levels by advancing data curation, analysis, and modeling using artificial intelligence and new data science tools for managing and evaluating large diverse datasets; 5) Harnessing DOE’s expertise in environmental modeling to design rooms and air handling for offices, classrooms, restaurants, and other structures to minimize biorisk transmissions. Going forward, NVBL is poised to apply the unique capabilities and expertise of the national laboratory complex to future national and international emergencies, both natural and engineered. Through this framework, the Office of Science will continue to be an integral component of agency wide efforts to prepare for and respond to biorisks and other crises.

42 ENGINEERING↗
DOE OSTI2013

In-situ observation of inhomogeneous degradation in large format Li-ion cells by neutron diffraction

This work presents a non-destructive in-situ method for probing degradation mechanisms in large format, operating, commercial lithium-ion batteries by neutron diffraction. A fresh battery (15 Ah capacity) was shown to have a uniform (homogeneous) local state of charge (SOC) at 4.0 V (9 Ah SOC) and 4.2 V (15 Ah SOC), with 1.33 C and 2.67 C charging rates, respectively. This battery was then aggressively cycled until it retained only a 9 Ah capacity, 60% of its original value. Inhomogeneous deterioration in the battery was observed: near the edges, both the graphite anode and the spinel-based cathode showed a significant loss of capacity, while near the central area, both electrodes functioned properly. An SOC mapping measurement of the degraded battery in the fully charged state (4.2 V) indicated that the loss of local capacity of the anode and cathode is coupled.

25 ENERGY STORAGE↗
DOE OSTI2016

Controlling Directionality and Dimensionality of Radiation by Perturbing Separable Bound States in the Continuum

Here, a bound state in the continuum (BIC) is an unusual localized state that is embedded in a continuum of extended states. Here, we present the general condition for BICs to arise from wave equation separability. Then we show that by exploiting perturbations of certain symmetry such BICs can be turned into resonances that radiate with a tailorable directionality and dimensionality. Using this general framework, we construct new examples of separable BICs and resonances that can exist in optical potentials for ultracold atoms, photonic systems, and systems described by tight binding. Such resonances with easily reconfigurable radiation allow for applications such as the storage and release of waves at a controllable rate and direction, as well systems that switch between different dimensions of confinement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1993

Control of nonlinear systems with applications to constrained robots and spacecraft attitude stabilization

This thesis is organized in two parts. In Part 1, control systems described by a class of nonlinear differential and algebraic equations are introduced. A procedure for local stabilization based on a local state realization is developed. An alternative approach to local stabilization is developed based on a classical linearization of the nonlinear differential-algebraic equations. A theoretical framework is established for solving a tracking problem associated with the differential-algebraic system. First, a simple procedure is developed for the design of a feedback control law which ensures, at least locally, that the tracking error in the closed loop system lies within any given bound if the reference inputs are sufficiently slowly varying. Next, by imposing additional assumptions, a procedure is developed for the design of a feedback control law which ensures that the tracking error in the closed loop system approaches zero exponentially for reference inputs which are not necessarily slowly varying. The control design methodologies are used for simultaneous force and position control in constrained robot systems. The differential-algebraic equations are shown to characterize the slow dynamics of a certain nonlinear control system in nonstandard singularly perturbed form. In Part 2, the attitude stabilization (reorientation) of a rigid spacecraft using only two control torques is considered. First, the case of momentum wheel actuators is considered. The complete spacecraft dynamics are not controllable. However, the spacecraft dynamics are small time locally controllable in a reduced sense. The reduced spacecraft dynamics cannot be asymptotically stabilized using continuous feedback, but a discontinuous feedback control strategy is constructed. Next, the case of gas jet actuators is considered. If the uncontrolled principal axis is not an axis of symmetry, the complete spacecraft dynamics are small time locally controllable. However, the spacecraft attitude cannot be asymptotically stabilized using continuous feedback, but a discontinuous stabilizing feedback control strategy is constructed. If the uncontrolled principal axis is an axis of symmetry, the complete spacecraft dynamics cannot be stabilized. However, the spacecraft dynamics are small time locally controllable in a reduced sense. The reduced spacecraft dynamics cannot be asymptotically stabilized using continuous feedback, but again a discontinuous feedback control strategy is constructed.

Krishnan, Hariharan↗
NASA NTRS1994

Submillimeter Source Needs for NASA Missions

Submillimeter source needs for the NASA astrophysics Submillimeter Intermediate Mission (SMIM) and the Earth Observing System Microwave Limb Sounder (EOS MLS) instrument are presented. Solid state local oscillators using planar devices are planned. State-of-the-art performance for these components is reviewed

Submillimeter↗
DOE OSTI2022

Size Effect of Local Current-Voltage Characteristics of MX 2 Nanoflakes: Local Density of States Reconstruction from Scanning Tunneling Microscopy Experiments

Local current-voltage characteristics for low-dimensional transition-metal dichalcogenides (LDTMD), as well as the reconstruction of their local density of states (LDOS) from scanning tunneling microscopy (STM) experiments, are of fundamental interest and can be useful for advanced applications. Most of the existing models either have limited applicability for complex-shaped LDTMDs (e.g., those based on the Simmons approach) or require solving of an ill-defined integral equation to deconvolute the unknown LDOS (e.g., those based on the Tersoff approach). Using a serial expansion of the Tersoff formulas, we propose a flexible method to reconstruct the LDOS from local current-voltage characteristics measured in STM experiments. We establish a set of key physical parameters, which characterize the tunneling current of a STM-probe–sample contact and the sample LDOS expanded in Gaussian functions. Using a direct variational method coupled with probabilistic analysis, we determine these parameters from the STM experiments for MoS2 nanoflakes with different numbers of layers. The main result is the reconstruction of the LDOS in a relatively wide energy range around the Fermi level, which allows us to gain insight into the local band structure of LDTMDs. The reconstructed LDOS reveal pronounced size effects for the single-layer, two-layer, and three-layer MoS 2 nanoflakes, which we relate to the low dimensionality and strong bending or corrugation of the nanoflakes. We hope that the proposed elaboration of the Tersoff approach, allowing LDOS reconstruction, will be of critical interest for the quantitative description of STM experiments and also of use to better understand the microscopic physical aspects of the surface, strain, and bending contributions to the LDTMDs’ electronic properties.

42 ENGINEERING↗
DOE OSTI2015

Hole traps in sodium silicate: First-principles calculations of the mobility edge

Here, the structure and properties of (Na 2 O) 0.30 (SiO 2 ) 0.70 sodium silicate glass are studied by combined ab-initio and classical molecular dynamics simulations to identify the sources of electronic traps in the band gap. Structures from classical molecular dynamics melt-quench simulations are taken as initial configurations for first-principles density functional theory structural relaxation, from which electronic properties are determined. An ensemble of thirty glass structures, each containing 660 atoms, is prepared in order to perform statistical analyses. The inverse participation ratio is used as a metric to characterize localized states in the band gap and determine the mobility edge. Structures with varying amounts of local disorder (traps) are compared. The most localized and highest energy trap states are due to Si atoms with 2–3 non-bridging oxygen atoms. Control of the electronic properties of amorphous insulators and semiconductors is essential for the advancement of many technologies, such as photovoltaics and scintillators, for which the present analysis is indispensable.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Engineering a non-Hermitian second-order topological insulator state in quasicrystals

Non-Hermitian topological phases have gained immense attention due to their potential to unlock novel features beyond Hermitian bounds. PT -symmetric (parity time-reversal symmetric) non-Hermitian models have been studied extensively over the past decade. In recent years, the topological properties of general non-Hermitian models, regardless of the balance between gains and losses, have also attracted vast attention. Here, we propose a non-Hermitian second-order topological (SOT) insulator that hosts gapless corner states on a two-dimensional quasicrystalline lattice (QL). We first construct a non-Hermitian extension of the Bernevig-Hughes-Zhang model on a QL generated by the Amman-Beenker tiling. This model has real spectra and supports helical edge states. Corner states emerge by adding a proper Wilson-mass term that gaps out the edge states. We propose two variations of the mass term that result in fascinating characteristics. In the first variation, we obtain a purely real spectra for the second-order topological phase. In the latter, we get a complex spectra with corner states localized at only two corners due to the higher-order non-Hermitian skin effect of the edge modes. Furthermore, our findings pave a path to engineering exotic SOT phases where corner states can be localized at designated corners.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Single electron states in polyethylene

We report computer simulations of an excess electron in various structural motifs of polyethylene at room temperature, including lamellar and interfacial regions between amorphous and lamellae, as well as nanometre-sized voids. Electronic properties such as density of states, mobility edges, and mobilities are computed on the different phases using a block Lanczos algorithm. Our results suggest that the electronic density of states for a heterogeneous material can be approximated by summing the single phase density of states weighted by their corresponding volume fractions. Additionally, a quantitative connection between the localized states of the excess electron and the local atomic structure is presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗