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X-Ray Photoelectron Spectroscopy

The interaction of photon and the electron goes back to the early part of 19th century emanating from the photo-electric effect depicted by none other than Albert Einstein (Ref 1) described in 1905, and the redistribution of kinetic energy resulting from the interaction of x-ray and solids reported during early part of the century (Ref.2). The spectrum resolutions obtained at that time was not sufficient to observe distinct peaks in spectra for materials. Thus, these phenomena hardly attracted any attention for many years following these discoveries. The modern X-ray Photoelectron Spectroscopy (XPS) has been possible by the extensive and significant contribution from Kai Siegbahn and others (Ref.3, 4) of Uppsala University. Siegbahn developed and employed a high-resolution electron spectrometer that revealed electron peaks in a spectrum emerging from the interaction of x-rays and solids. Eventually, Kai Siegbahn received Nobel Prize in 1981 for his contributions to XPS. Around 1958, shifts in elemental peaks were realized in compounds when the same elements are bound to other but different elements. This discovery resulted in the chemical state identification in various chemicals as well as the oxidation states of atoms in compounds. Because of these useful physical effects, the Uppsala group named XPS with a synonymous name of ESCA (Electron Spectroscopy for Chemical Analysis) used widely today and will be used here alternatively. Therefore, XPS or ESCA not only identifies the element, but also the compound these elements form, from their chemical shifts. Compared to other micro-analytical techniques such as Energy Dispersive (EDS) or Wavelength Dispersive (WDS) techniques, XPS analyzes only few atomic layers present on the surface. This was discovered early in 1966 (Ref. 5). While this has awarded a merit to the analytical technique to analyze very thin layers such as films and coatings, it often analyzes the adsorbed superficial gases and contaminations on a sample introduced to its analytical chamber. This necessitates the surface is cleaned and the underlying material, material of interest, is exposed in a clean environment such that the material of interest is analyzed. The cleaning is accomplished by a scanning ion gun within the analytical chamber of the instrument. Ion gun uses an argon gas and is commonly attached in most modern machines. Reliable and efficient vacuum systems employed in modern machines does not allow adsorbed layers to rebuild after the surface is cleaned. Development of efficient and reliable vacuum pumps over these developmental years is yet another important step in the commercialization of XPS machines. Vacuum levels of better than 10-7 torr are essential to increase the mean free path of electrons released from the sample surface. Thus, modern machines are equipped with high capacity ion, turbo or cryogenic pumps in their analytical chambers. Today, XPS has advanced from an applied physics laboratory to industry for use in quality control as well as analysis of contaminants and has taken a dominant role in microanalysis. Its uniqueness arises from the fact that it is considered non-destructive compared to other common micro-analytical techniques using the electron and ion excitation sources. Polymers and plastics could be analyzed since the binding energies of saturated and unsaturated bonds in atoms could be separated. Extremely thin layers could be analyzed including materials with layered structures. The technique, though did not advance for many years, has now opened a new window for research as well as applications in industry due to its ability to separate and measure the chemical shifts in bound elements. Principles

Panda, Binayak↗

Recent advances in chiral EFT based nuclear forces and their applications

During the past two decades, chiral effective field theory has evolved into a powerful tool to derive nuclear forces from first principles. Nearly all two-nucleon interactions have been worked out up to sixth order of chiral perturbation theory, while, with few exceptions, three-nucleon forces, which play a subtle, but crucial role in microscopic nuclear structure calculations, have been derived up to fifth order. We review the current status of these forces as well as their applications in nuclear many-body systems. While the ab initio description of light nuclei is generally very successful, we point out and analyze problems encountered with medium-mass nuclei. We also survey the construction of equations of state for symmetric nuclear matter and neutron-rich matter based on chiral forces. A focal point is the symmetry energy and its impact on neutron skins and systems of astrophysical relevance. The physics of neutron-rich systems, from nuclei to compact stars, is essentially determined by the density dependence of the symmetry energy. Here, we review the status of predictions in comparison with latest empirical constraints, with particular attention to those extracted from parity-violating electron scattering.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Correlation effects in magic-angle twisted bilayer graphene: An auxiliary-field quantum Monte Carlo study

Magic-angle twisted bilayer graphene (MATBG) presents a fascinating platform for investigating the effects of electron interactions in topological flat bands. The Bistritzer-MacDonald (BM) model provides a simplified quantitative description of the flat bands. Introducing long-range Coulomb interactions leads to an interacting BM (IBM) Hamiltonian, a momentum-space continuum description which offers a very natural starting point for many-body studies of MATBG. Accurate and reliable many-body computations in the IBM model are challenging, however, and have been limited mostly to special fillings or smaller lattice sizes. We employ a state-of-the-art auxiliary-field quantum Monte Carlo (AFQMC) method to study the IBM model, which constrains the sign problem to enable accurate treatment of large system sizes. We determine ground-state properties and quantify errors compared to mean-field theory calculations. Our calculations identify correlated metal states and their competition with the insulating Kramers intervalley-coherent state at both half-filling and charge neutrality. Additionally, we investigate one- and three-quarter fillings, and examine the effect of many-body corrections beyond single Slater determinant solutions. We discuss the effect that details of the IBM Hamiltonian have on the results, including different forms of double-counting corrections, and the need to establish and precisely specify many-body Hamiltonians to allow more direct and quantitative comparisons with experiments in MATBG. Published by the American Physical Society 2025

Xiao, Zhi-Yu (ORCID:0000000219531579)↗

The 3SPACE digitizer: A new input device for solid geometry modeling

The 3SPACE Digitizer is a derivation of SPASYN, which is a patented magnetic transducing system offering an accurate method of calculating the location of one object relative to another. SPASYN uses low-frequency magnetic fields to measure both the position and orientation of its sensor relative to its transmitter. The 3SPACE Digitizer unit consists of a system's electronics unit, a model table, a stylus, and a keypad. In operation, the 3SPACE Digitizer determines the X, Y, Z coordinates of any point located on a low-conductive, three-dimensional model. This data, along with the orientation of the Digitizer's stylus, is immediately available for transmission to a host computer or graphics terminal. Digitization is effected by touching the point to be measured with the tip of a handheld stylus. The 3SPACE Digitizer presents new opportunities for interacting with computers in a large number of engineering and scientific applications. Developed from proven military technology, the 3SPACE Digitizer significantly simplifies three-dimensional digitization and overcomes many of the problems that once plagued such procedures. Its ability to digitize solid objects makes it a valuable new tool for computer-aided design and manufacturing.

Scully, J.↗

Compton Scattering by Static and Moving Media: The Transfer Equation and its Moments - Part 1

Compton scattering of photons by nonrelativistic particles is thought to play an important role in forming the radiation spectrum of many astrophysical systems. Here we derive the time-dependent photon kinetic equation that describes spontaneous and induced Compton scattering, as well as absorption and emission by static and moving media, the corresponding radiative transfer equation, and their zeroth and first angular moments, both in the system frame and in the frame comoving with the medium. We show that it is necessary to use the correct relativistic differential scattering cross section in order to obtain a photon kinetic equation that is correct to first order in Epsilon/m(sub e), T(sub e)/m(sub e), and V, where Epsilon is the photon energy, T(sub e) and m(sub e) are the electron temperature and rest mass, and V is the electron bulk velocity in units of the speed of light. We also demonstrate that the terms in the radiative transfer equation that are second order in V should usually be retained, because if the radiation energy density is sufficiently large, compared to the radiation flux, the effects of bulk Comptonization described by the terms that are second order in V can be as important as the effects described by the terms that are first order in V, even when V is small. The system- and fluid-frame equations that we derive are correct to first order in Epsilon/m(sub e). Our system-frame equations, which are correct to second order in V, may be used when V is not too large. Our fluid-frame equations, which are exact in V, may be used when V approaches 1. Both sets of equations are valid for systems of arbitrary optical depth and can therefore be used in both the free-streaming and diffusion regimes. We demonstrate that Comptonization by the electron bulk motion occurs whether or not the radiation field is isotropic or the bulk flow converges and that it is more important than thermal Comptonization if V(sup 2) is greater than 3T(sub e)/m(sub e).

Psaltis, Dimitrios↗

Fault-Tolerant, Multiple-Zone Temperature Control

A computer program has been written as an essential part of an electronic temperature control system for a spaceborne instrument that contains several zones. The system was developed because the temperature and the rate of change of temperature in each zone are required to be maintained to within limits that amount to degrees of precision thought to be unattainable by use of simple bimetallic thermostats. The software collects temperature readings from six platinum resistance thermometers, calculates temperature errors from the readings, and implements a proportional + integral + derivative (PID) control algorithm that adjusts heater power levels. The software accepts, via a serial port, commands to change its operational parameters. The software attempts to detect and mitigate a host of potential faults. It is robust to many kinds of faults in that it can maintain PID control in the presence of those faults.

Granger, James↗

Overcoming the Critical Shortage of STEM - Prepared Secondary Students Through Modeling and Simulation

In developing understanding of technological systems - modeling and simulation tools aid significantly in the learning and visualization processes. In design courses we sketch , extrude, shape, refine and animate with virtual tools in 3D. Final designs are built using a 3D printer. Aspiring architects create spaces with realistic materials and lighting schemes rendered on model surfaces to create breathtaking walk-throughs of virtual spaces. Digital Electronics students design systems that address real-world needs. Designs are simulated in virtual circuits to provide proof of concept before physical construction. This vastly increases students' ability to design and build complex systems. We find students using modeling and simulation in the learning process, assimilate information at a much faster pace and engage more deeply in learning. As Pre-Engineering educators within the Career and Technical Education program at our school division's Technology Academy our task is to help learners in their quest to develop deep understanding of complex technological systems in a variety of engineering disciplines. Today's young learners have vast opportunities to learn with tools that many of us only dreamed about a decade or so ago when we were engaged in engineering and other technical studies. Today's learner paints with a virtual brush - scenes that can aid significantly in the learning and visualization processes. Modeling and simulation systems have become the new standard tool set in the technical classroom [1-5]. Modeling and simulation systems are now applied as feedback loops in the learning environment. Much of the study of behavior change through the use of feedback loops can be attributed to Stanford Psychologist Alfred Bandura. "Drawing on several education experiments involving children, Bandura observed that giving individuals a clear goal and a means to evaluate their progress toward that goal greatly increased the likelihood that they would achieve it."

Spencer, Thomas↗

Energy Frontier Research Centers: Center for the Computational Design of Functional Layered Materials (CCDM) August 1, 2014 - July 31, 2018; Center for Complex Materials from First Principles (CCM) August 1, 2018 - July 31, 2021 (Final Report)

The mission of the DOE Energy Frontier Research Centers CCDM (2014-2018) and CCM (2018-2021) was to theoretically develop, computationally apply, and experimentally validate electronic structure methods for all materials, with a focus on the complex materials, especially layered and two-dimensional materials, strongly-correlated materials, and liquid water. This was achieved by over 200 published journal articles authored by about 17 senior investigators from physics and chemistry and from theory, computation, and experiment, plus their collaborators. In particular, the Centers confirmed the predictive power of the SCAN (strongly constrained and appropriately normed) density functional, which was constructed to satisfy 17 known exact constraints and several appropriate norms. Without being fitted to real bonded systems, and at a modest computational cost, SCAN correctly predicted covalent, ionic, metallic, hydrogen, and van der Waals bonds in many challenging materials. SCAN gave an improved description of defects in semiconductors, surface properties of metals, seven phases of ice, liquid water, liquid and supercooled silicon, subtle structural distortions in ferroelectrics, formation energies and structural predictions for solids, and critical pressures for structural phase transitions. Perhaps most remarkably, SCAN correctly described some strongly-correlated materials that were previously believed to be beyond the reach of density-functional approximations. SCAN is the only density functional that correctly predicts the band gap closing under chemical doping of the cuprate high-temperature superconducting materials. SCAN also predicts a landscape of competing stripe and magnetic phases in the cuprates. For some materials with some codes, SCAN has convergence problems that are greatly reduced by the CCM-developed r 2 SCAN, without loss of accuracy or rigor. SCAN and r 2 SCAN still make some self-interaction error, which is greatly reduced by the CCDM/ CCM-developed local orbital scaling correction (LOSC). These Centers further proved that the fundamental energy gaps of a solid from an orbital energy difference and from total energy differences are the same for a large class of generalized Kohn-Sham (GKS) functionals, including SCAN and standard hybrid functionals, and that symmetry breaking arises when a dynamic density fluctuation drops to zero frequency. The Centers identified new mechanisms for catalysis in layered materials with ions intercalated between the layers, investigated charge density waves both in model systems and in real layered materials, studied changes of band gap with the number of layers, and explored topological ultrathin films, bent nanoribbons, and defects.

08 HYDROGEN↗

Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals

As quantum chemistry calculations deal with molecular systems of increasing size, the memory requirement to store electron-repulsion integrals (ERIs) greatly outpaces the physical memory available in computing hardware. Here, the Cholesky decomposition of ERIs provides a convenient yet accurate technique to reduce the storage requirement of integrals. Recent developments of a two-step algorithm have drastically reduced the memory operation (MOP) count, leaving the floating operation (FLOP) count as the last frontier of cost reduction in the Cholesky ERI algorithm. In this report, we introduce a dynamic integral tracking, reusing, and compression/elimination protocol embedded in the two-step Cholesky ERI method. Benchmark studies suggest that this technique becomes particularly advantageous when the basis set consists of many computationally expensive high-angular-momentum basis functions. With this dynamic ERI improvement, the Cholesky ERI approach proves to be a highly efficient algorithm with minimal FLOP and MOP count.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Outer planets and icy satellites

The resources offered by the outer bodies in the Solar System, starting with the main belt asteroids and Jovian System, are not only larger and more diverse but may even be easier to reach than, say, those of Mars. The use of their material, including water and organic matter, depends exclusively on the general strategy of exploration of the Solar System. Of major interest in this respect are the large ice satellites - Titan, Ganymede, and Callisto. Motion through the planetary magnetospheres excites in their ice envelopes megampere currents which, in the presence of rocky, etc., inclusions with electronic conduction should lead to the bulk electrolysis of ice and accumulation in it of 2H2 + O2 in the form of a solid solution. With the concentration of 2H2 + O2 reaching about 15 wt. percent, the solution becomes capable of detonation by a strong meteoritic impact. An explosion of Ganymede's ice envelope about 0.5 By ago could account for the formation of the Trojans and irregular satellites, all known differences between Ganymede and Callisto, and many other things. The explosion of a small icy planet with M approx less than 0.5 Moon created the asteroid belt. Two to three explosions occurred on Io, and two on Europa. The specific features of the longperiod comets close to Saturn's orbit permit dating Titan's envelope explosion as 10,000 yr ago, which produced its thick atmosphere, young Saturn's rings, as well as a reservoir of ice fragments saturated by 2H2 + O2, i.e., cometary nuclei between the orbits of Jupiter and Saturn. Thus these nuclei should contain, besides organic matter, also 2H2 + O2, which could be used for their transportation as well as for fuel for spaceships. Ices of such composition can reside deep inside Deimos, the Trojans, C-asteroids, etc. The danger of a future explosion of Callisto's electrolyzed ices, which would result in a catastrophic bombardment of the Earth by comets, may be high enough to warrant a revision of the priorities and strategy of space exploration.

Drobyshevski, E. M.↗

Automation technology using Geographic Information System (GIS)

Airport Surface Movement Area is but one of the actions taken to increase the capacity and safety of existing airport facilities. The System Integration Branch (SIB) has designed an integrated system consisting of an electronic moving display in the cockpit, and includes display of taxi routes which will warn controllers and pilots of the position of other traffic and warning information automatically. Although, this system has in test simulation proven to be accurate and helpful; the initial process of obtaining an airport layout of the taxi-routes and designing each of them is a very tedious and time-consuming process. Other methods of preparing the display maps are being researched. One such method is the use of the Geographical Information System (GIS). GIS is an integrated system of computer hardware and software linking topographical, demographic and other resource data that is being referenced. The software can support many areas of work with virtually unlimited information compatibility due to the system's open architecture. GIS will allow us to work faster with increased efficiency and accuracy while providing decision making capabilities. GIS is currently being used at the Langley Research Center with other applications and has been validated as an accurate system for that task. GIS usage for our task will involve digitizing aerial photographs of the topology for each taxi-runway and identifying each position according to its specific spatial coordinates. The information currently being used can be integrated with the GIS system, due to its ability to provide a wide variety of user interfaces. Much more research and data analysis will be needed before this technique will be used, however we are hopeful this will lead to better usage of man-power and technological capabilities for the future.

Brooks, Cynthia L.↗

Hydrogen Analysis by Gas Chromatography–Mass Spectrometry

The detection of hydrogen in complex gas mixtures is essential for many applications. Conventional approaches such as gas chromatography (GC) with thermal conductivity detection (TCD) and residual gas analyzers (RGAs) face significant limitations: TCD exhibits poor response when helium is used as a carrier gas, whereas RGAs lack chromatographic separation, preventing reliable quantification of hydrogen because of interference from other species. Traditional GC methods rely on dual-column configurations with packed or molecular-sieve porous layer open tubular (PLOT) columns to separate hydrogen from O2, N2, CO, CO2, CH4, and other hydrocarbons, increasing system complexity and limiting compatibility with mass spectrometry (MS) detection. In this work, we developed and validated a robust GC–MS method capable of directly detecting and quantifying hydrogen using electron ionization (EI) without dopants, reagent gases, or ion–molecule reaction schemes. By integrating a modified EI source and a cryogenically cooled single capillary column configuration, we achieved baseline separation of hydrogen from all major permanent gases and hydrocarbons in a refinery gas mixture using helium as the carrier gas. The method demonstrated excellent linearity, high sensitivity, and exceptional reproducibility. Adjustable sample-loop volumes and split ratios enabled optimization of peak shape and signal-to-noise performance for trace-level and percent-level hydrogen concentrations. Beyond hydrogen quantitation, the method provides simultaneous compositional profiling of other gases in a mixture in a single run, making it valuable for a wide range of tasks.

Lobodin, Vlad [ORNL]↗

Global simulation of auroral arcs

Numerical simulation of global formation of auroral arcs is carried out for a three-dimensional coupled ionosphere-magnetosphere system. With the presence of the stationary convection electric field, the field-aligned current driven by the polarization and drift of the ionospheric conductivity enhancement is shown to be responsible for the feedback instability of the shear Alfven wave. The simulation result demonstrates the dynamic process of auroral arc formation, where an ionospheric perturbation nearly resonant with the magnetospheric Alfven wave (toroidal mode) can eventually grow into auroral arcs. Many of the important characteristics of quiet auroral arcs are demonstrated, and it is shown that the overall distribution of auroras depends critically on the stationary state of the auroral oval characterized by the large-scale Birkeland current, the electric field, and the electron density distribution.

Miura, A.↗

Reconfigurable Very Long Instruction Word (VLIW) Processor

Future NASA missions will depend on radiation-hardened, power-efficient processing systems-on-a-chip (SOCs) that consist of a range of processor cores custom tailored for space applications. Aries Design Automation, LLC, has developed a processing SOC that is optimized for software-defined radio (SDR) uses. The innovation implements the Institute of Electrical and Electronics Engineers (IEEE) RazorII voltage management technique, a microarchitectural mechanism that allows processor cores to self-monitor, self-analyze, and selfheal after timing errors, regardless of their cause (e.g., radiation; chip aging; variations in the voltage, frequency, temperature, or manufacturing process). This highly automated SOC can also execute legacy PowerPC 750 binary code instruction set architecture (ISA), which is used in the flight-control computers of many previous NASA space missions. In developing this innovation, Aries Design Automation has made significant contributions to the fields of formal verification of complex pipelined microprocessors and Boolean satisfiability (SAT) and has developed highly efficient electronic design automation tools that hold promise for future developments.

Velev, Miroslav N.↗

Interaction-expansion inchworm Monte Carlo solver for lattice and impurity models

Multiorbital quantum impurity models with general interaction and hybridization terms appear in a wide range of applications, including embedding, quantum transport, and nanoscience. However, most quantum impurity solvers are restricted to a few impurity orbitals, discretized baths, diagonal hybridizations, or density-density interactions. We generalize the inchworm quantum Monte Carlo method to the interaction expansion, and we explore its application to typical single- and multiorbital problems encountered in investigations of impurity and lattice models. Our implementation generically outperforms bare and bold-line quantum Monte Carlo algorithms in the interaction expansion. For the systems studied here, our implementation remains inferior to the more specialized hybridization expansion and auxiliary field algorithms. So, the problem of convergence to unphysical fixed points, which hampers so-called bold-line methods, is not encountered in inchworm Monte Carlo.

36 MATERIALS SCIENCE↗

Persistent flat band splitting and strong selective band renormalization in a kagome magnet thin film

Magnetic kagome materials provide a fascinating playground for exploring the interplay of magnetism, correlation and topology. Many magnetic kagome systems have been reported including the binary Fe m X n (X = Sn, Ge; m:n = 3:1, 3:2, 1:1) family and the rare earth RMn 6 Sn 6 (R = rare earth) family, where their kagome flat bands are calculated to be near the Fermi level in the para magnetic phase. While partially filling a kagome flat band is predicted to give rise to a Stoner-type ferromagnetism, experimental visualization of the mag netic splitting across the ordering temperature has not been reported for any of these systems due to the high ordering temperatures, hence leaving the nature of magnetism in kagome magnets an open question. Here, we probe the electronic structure with angle-resolved photoemission spectroscopy in a kagome magnet thin film FeSn synthesized using molecular beam epitaxy. We identify the exchange-split kagome flat bands, whose splitting persists above the magnetic ordering temperature, indicative of a local moment picture. Such local moments in the presence of the topological flat band are consistent with the compact molecular orbitals predicted in theory. We further observe a large spin-orbital selective band renormalization in the Fe d xy + d x 2 -y 2 spin majority channel reminiscent of the orbital selective correlation effects in the iron based superconductors. Our discovery of the coexistence of local moments with topological flat bands in a kagome system echoes similar findings in magic-angle twisted bilayer graphene, and provides a basis for theoretical effort towards modeling correlation effects in magnetic flat band systems.

36 MATERIALS SCIENCE↗

Thermal transport in warm dense matter revealed by refraction-enhanced x-ray radiography with a deep-neural-network analysis

Abstract Transport properties of high energy density matter affect the evolution of many systems, ranging from the geodynamo in the Earth’s core, to hydrodynamic instability growth in inertial confinement fusion capsules. Large uncertainties of these properties are present in the warm dense matter regime where both plasma models and condensed matter models become invalid. To overcome this limit, we devise an experimental platform based on x-ray differential heating and time-resolved refraction-enhanced radiography coupled to a deep neural network. We retrieve the first measurement of thermal conductivity of CH and Be in the warm dense matter regime and compare our measurement with the most commonly adopted models. The discrepancies observed are related to the estimation of a correction term from electron-electron collisions. The results necessitate improvement of transport models in the warm dense matter regime and could impact the understanding of the implosion performance for inertial confinement fusion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

PROS: An IRAF based system for analysis of x ray data

PROS is an IRAF based software package for the reduction and analysis of x-ray data. The use of a standard, portable, integrated environment provides for both multi-frequency and multi-mission analysis. The analysis of x-ray data differs from optical analysis due to the nature of the x-ray data and its acquisition during constantly varying conditions. The scarcity of data, the low signal-to-noise ratio and the large gaps in exposure time make data screening and masking an important part of the analysis. PROS was developed to support the analysis of data from the ROSAT and Einstein missions but many of the tasks have been used on data from other missions. IRAF/PROS provides a complete end-to-end system for x-ray data analysis: (1) a set of tools for importing and exporting data via FITS format -- in particular, IRAF provides a specialized event-list format, QPOE, that is compatible with its IMAGE (2-D array) format; (2) a powerful set of IRAF system capabilities for both temporal and spatial event filtering; (3) full set of imaging and graphics tasks; (4) specialized packages for scientific analysis such as spatial, spectral and timing analysis -- these consist of both general and mission specific tasks; and (5) complete system support including ftp and magnetic tape releases, electronic and conventional mail hotline support, electronic mail distribution of solutions to frequently asked questions and current known bugs. We will discuss the philosophy, architecture and development environment used by PROS to generate a portable, multimission software environment. PROS is available on all platforms that support IRAF, including Sun/Unix, VAX/VMS, HP, and Decstations. It is available on request at no charge.

Conroy, M. A.↗