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At least 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Manufactured solutions for an electromagnetic slot model

The accurate modeling of electromagnetic penetration is an important topic in computational electromagnetics. Electromagnetic penetration occurs through intentional or inadvertent openings in an otherwise closed electromagnetic scatterer, which prevent the contents from being fully shielded from external fields. To efficiently model electromagnetic penetration, aperture or slot models can be used with surface integral equations to solve Maxwell's equations. A necessary step towards establishing the credibility of these models is to assess the correctness of the implementation of the underlying numerical methods through code verification. Surface integral equations and slot models yield multiple interacting sources of numerical error and other challenges, which render traditional code-verification approaches ineffective. In this paper, we provide approaches to separately measure the numerical errors arising from these different error sources for the method-of-moments implementation of the electric-field integral equation with a slot model. Finally, we demonstrate the effectiveness of these approaches for a variety of cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Strong Hilbert space fragmentation and fractons from subsystem and higher-form symmetries

Here, we introduce a route to Hilbert space fragmentation in high dimensions leveraging the group-word formalism. We show that taking strongly fragmented models in one dimension and “lifting” to higher dimensions using subsystem symmetries can yield strongly fragmented dynamics in higher dimensions, with subdimensional (e.g., lineonic) excitations. This provides a route to higher-dimensional strong fragmentation, and also a route to fractonic behavior. Meanwhile, lifting one-dimensional fragmented models to higher dimensions using higher-form symmetries yields models with topologically robust fragmentation. In three or more spatial dimensions, one can also “mix and match” subsystem and higher-form symmetries, leading to canonical fracton models such as X cube. We speculate that this approach could also yield a route to non-Abelian fractons. These constructions unify a number of phenomena that have been discussed in the literature, as well as furnishing models with unique properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Operationally induced preferred basis in unitary quantum mechanics

The preferred-basis problem and the definite-outcome aspect of the measurement problem persist even if the detector is modeled unitarily, because experimental data are necessarily represented in a Boolean event algebra of mutually exclusive records whereas the theoretical description is naturally formulated in a noncommutative operator algebra with continuous unitary symmetry. This change of mathematical type constitutes the core of the 'cut': a structurally necessary interface from group-based kinematics to set-based counting. In the presented view the basis relevant for recorded outcomes is not determined by the system Hamiltonian alone; it is induced by the measurement mapping, i.e., by the detector channel together with the coarse-grained readout that defines an instrument. The probabilistic mapping is anchored in symmetry and measure theory: by Gleason-type uniqueness (Gleason for projections in $d>2$ and Busch's extension for Positive Operator-Valued Measures (POVMs) including $d=2$), the trace rule is the unique probability measure consistent with additivity over exclusive events and basis-independence of the unitary sector. A compact qubit--pointer model yields an induced unsharp POVM $E_\pm=\tfrac12(\id\pm η\,σ_z)$ with $η$ fixed by pointer resolution, displaying explicitly how the detector induces the relevant basis. Finally, nested-observer paradoxes are tightened into a non-composability lemma: joint assignment of outcome propositions is obstructed unless a joint instrument exists. This relocates the origin of randomness to the stochasticity of the transition rules.

Pronskikh, Vitaly [Fermilab] (ORCID:00000002518174↗
DOE OSTI2024

Synthesis pathways to thin films of stable layered nitrides

Controlled synthesis of metastable materials away from equilibrium is of interest in materials chemistry. Thin-film deposition methods with rapid condensation of vapour precursors can readily synthesize metastable phases but often struggle to yield the thermodynamic ground state. Growing thermodynamically stable structures using kinetically limited synthesis methods is important for practical applications in electronics and energy conversion. Here, in this study, we reveal a synthesis pathway to thermodynamically stable, ordered layered ternary nitride materials, and discuss why disordered metastable intermediate phases tend to form. We show that starting from elemental vapour precursors leads to a 3D long-range-disordered MgMoN 2 thin-film metastable intermediate structure, with a layered short-range order that has a low-energy transformation barrier to the layered 2D-like stable structure. This synthesis approach is extended to ScTaN 2 , MgWN 2 and MgTa 2 N 3 , and may lead to the synthesis of other layered nitride thin films with unique semiconducting and quantum properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Classical eikonal from Magnus expansion

In a classical scattering problem, the classical eikonal is defined as the generator of the canonical transformation that maps in-states to out-states. It can be regarded as the classical limit of the log of the quantum S-matrix. In a classical analog of the Born approximation in quantum mechanics, the classical eikonal admits an expansion in oriented tree graphs, where oriented edges denote retarded/advanced worldline propagators. The Magnus expansion, which takes the log of a time-ordered exponential integral, offers an efficient method to compute the coefficients of the tree graphs to all orders. We exploit a Hopf algebra structure behind the Magnus expansion to develop a fast algorithm which can compute the tree coefficients up to the 12th order (over half a million trees) in less than an hour. In a relativistic setting, our methods can be applied to the post-Minkowskian (PM) expansion for gravitational binaries in the worldline formalism. We demonstrate the methods by computing the 3PM eikonal and find agreement with previous results based on amplitude methods. Importantly, the Magnus expansion yields a finite eikonal, while the naïve eikonal based on the time-symmetric propagator is infrared-divergent from 3PM on.

Black Holes↗
DOE OSTI2024

Search for baryon junctions in e+A collisions at the electron ion collider

Constituent quarks in a nucleon are the essential elements in the standard “quark model” associated with the electric charge, spin, mass, and baryon number of a nucleon. Quantum chromodynamics (QCD) describes nucleon as a composite object containing current quarks (valence quarks and sea (anti-)quarks) and gluons. These subatomic elements and their interactions are known to contribute in complex ways to the overall nucleon spin and mass. In the early development of QCD theory in the 1970s, an alternative hypothesis postulated that the baryon number might manifest itself through a non-perturbative configuration of gluon fields forming a Y-shaped topology known as the gluon junction. In this work, we propose to test such hypothesis by measuring (i) the Regge intercept of the net-baryon distributions for e+(p)Au collisions, (ii) baryon and charge transport in the isobaric ratio between e+Ru and e+Zr collisions, and (iii) target flavor dependence of proton and antiproton yields at large rapidity, transported from the hydrogen and deuterium targets in e+p(d) collisions. Our study indicates that these measurements at the EIC can help determine what carries the baryon number.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1977

Measurements of the reaction e/+/e/-/ yielding gamma-gamma at center-of-mass energies in the range 6.2-7.4 GeV

The cross section for the pair-annihilation reaction e(+)e(-) yields gamma-gamma were measured at center-of-mass energies in the range 6.2-7.4 GeV and at production angles close to 90 deg. The experimental apparatus consisted of two identical spectrometers which were set to view the luminous region at SPEAR-II from opposite directions at an azimuthal angle of 45 deg. In each spectrometer there was a NaI(TI) crystal 20 radiation lengths thick and 30 in. in diameter to measure the gamma-ray energies. Annihilation events were detected by an electronic trigger which required only the observation in coincidence of more than 0.2 GeV in each NaI(TI) crystal within + or - 15 nsec of the crossing beams. The observed rates of pair-annihilation events were found to be in agreement with those expected from quantum electrodynamics (QED) at all the center-of-mass energies used.

Hilger, E.↗
DOE OSTI2024

Three-dimensional hard X-ray ptychographic reflectometry imaging on extended mesoscopic surface structures

Many nanodevices and quantum devices, with their sizes often spanning from millimeters down to sub-nanometer, have intricate low-dimensional, non-uniform, or hierarchical structures on surfaces and interfaces. Since their functionalities are dependent on these structures, high-resolution surface-sensitive characterization becomes imperative to gain a comprehensive understanding of the function–structure relationship. We thus developed hard x-ray ptychographic reflectometry imaging, a new technique that merges the high-resolution two-dimensional imaging capabilities of hard x-ray ptychography for extended objects, with the high-resolution depth profiling capabilities of x-ray reflectivity for layered structures. The synergy of these two methods fully leverages both amplitude and phase information from ptychography reconstruction to not only reveal surface topography and localized structures, such as shapes and electron densities, but also yields statistical details, such as interfacial roughness that is not readily accessible through coherent imaging solely. The hard x-ray ptychographic reflectometry imaging is well-suited for three-dimensional imaging of mesoscopic samples, particularly those comprising planar or layered nanostructures on opaque supports, and could also offer a high-resolution surface metrology and defect analysis on semiconductor devices, such as integrated nanocircuits and lithographic photomasks for microchip fabrications.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Magnetoelastic-coupling-assisted first-order antiferromagnetic transitions in the corrugated honeycomb-lattice compounds (Ca, Sr) ⁢Mn 2 ⁢ P 2

Understanding the origin of unconventional magnetic order is a central theme in the research field of functional quantum materials for spin-dependent applications. In general, a paramagnetic (PM) to antiferromagnetic (AFM) transition is of thermodynamically second order in nature in the absence of a magnetic field. In the magnetically frustrated corrugated-honeycomb lattice compounds (Ca, Sr) ⁢Mn 2 ⁢ P 2 , electrical resistivity 𝜌 measurements in the 𝑎⁢𝑏 plane are reported to exhibit sharp discontinuities at the respective PM to AFM ordering temperatures 𝑇 N = 69.5 and 53 K, respectively, signifying the unusual first-order nature of the AFM transition. To reveal the origin of such anomalous transitions, high-resolution linear thermal-expansion measurements are reported for both CaMn 2 ⁢P 2 and SrMn 2 ⁢ P 2 in the 𝑎⁢𝑏 plane and along the 𝑐 axis using capacitance dilatometry. The thermal expansion measurements show a sharp discontinuity in Δ⁢𝐿/𝐿 at 𝑇 N , yielding a diverging behavior in the thermal expansion coefficient 𝛼⁡(𝑇) associated with strong magnetoelastic coupling, driving the first-order AFM transition in CaMn 2 ⁢P 2 . However, this effect is weaker in SrMn 2 ⁢P 2 , consistent with the magnetic entropy changes 𝑆⁡(𝑇) obtained from the heat-capacity measurements. Temperature-dependent 𝑎⁢𝑏-plane x-ray diffraction measurements for CaMn 2 ⁢ P 2 near its 𝑇 N yield a volume thermal expansion coefficient consistent with literature data for other materials. The uniaxial pressure derivatives of 𝑇 N in the two compounds are found to be respectively opposite in sign, presumably due to the different magnetic structures.

Pakhira, Santanu [Maulana Azad National Institute ↗
DOE OSTI2024

A Quantum Mechanical MP2 Study of the Electronic Effect of Nonplanarity on the Carbon Pyramidalization of Fullerene C 60

Among C 60 ’s diverse functionalities, its potential application in CO 2 sequestration has gained increasing interest. However, the processes involved are sensitive to the molecule’s electronic structure, aspects of which remain debated and require greater precision. To address this, we performed structural optimization of fullerene C 60 using the QM MP2/6–31G* method. The nonplanarity of the optimized icosahedron is characterized by two types of dihedral angles: 138° and 143°. The 120 dihedrals of 138° occur between two hexagons intersecting at C–C bonds of 1.42 Å, while the 60 dihedrals of 143° are observed between hexagons and pentagons at C–C bonds of 1.47 Å. NBO analysis reveals less pyramidal sp 1.78 hybridization for carbons at the 1.42 Å bonds and more pyramidal sp 2.13 hybridization for the 1.47 Å bonds. Electrostatic potential charges range from -0.04 a.u. to 0.04 a.u. on the carbon atoms. Second-order perturbation analysis indicates that delocalization interactions in the C–C bonds of 1.42 Å (143.70 kcal/mol) and 1.47 Å (34.98 kcal/mol) are 22% and 38% higher, respectively, than those in benzene. MP2/Def2SVP calculations yield a correlation energy of 13.49 kcal/mol per electron for C 60 , slightly higher than the 11.68 kcal/mol for benzene. However, the results from HOMO-LUMO calculations should be interpreted with caution. This study may assist in the rational design of fullerene C 60 derivatives for CO 2 reduction systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Molecular Dynamics Simulations of Supercritical Carbon Dioxide and Water using TraPPE and SWM4-NDP Force Fields

The increased levels of carbon dioxide (CO 2 ) emissions due to the combustion of fossil fuels and the consequential impact on global climate change have made CO 2 capture, storage, and utilization a significant area of focus for current research. In most electrochemical CO 2 applications, water is used as a proton donor due to its high availability and mobility and use as a polar solvent. Additionally, supercritical CO 2 is a promising avenue for electrochemical applications due to its unique chemical and physical properties. Consequently, understanding the interactions between water and supercritical CO 2 is of great importance for future electrochemical applications. Molecular dynamics (MD) simulation is a powerful tool that enables atomistic-resolution dynamics of molecular systems, which can complement and guide future experimental investigations. This study employed atomistic MD to study the cosolubilities, codiffusivities, and structure of supercritical CO 2 and water systems, with a polarizable water model (SWM4-NDP) and a nonpolarizable CO 2 model (TraPPE). Additionally, ab initio MD simulations were used to better understand how atomistic polarizable/nonpolarizable models compare to explicit modeling of electron densities. The polarizable water model exhibited substantial improvement in water-associated properties. In conclusion, we anticipate the development of a compatible polarizable CO 2 model to yield similar improvement, providing a pathway for realizing novel high-pressure electrochemical systems.

25 ENERGY STORAGE↗
NASA NTRS2000

Modeling of Ternary Element Site Substitution in NiAl

It is well recognized that ternary alloying additions can have a dramatic impact on the behavior of ordered intermetallic alloys such as nickel aluminides. Properties as diverse as yield strength, fracture strength, fracture mode, cyclic oxidation resistance, creep strength, and thermal and electrical diffusivity can change by orders of magnitude when a few percent or less of a ternary element is added. Yet our understanding of the resulting point defect structures and the simple site preferences of ternary alloying additions is poor because these are extremely difficult characteristics to determine. This disconnection between the understanding of the structure and properties in ordered alloys is at least in part responsible for the limited development and commercialization of these materials. Theoretical methods have provided useful but limited insight in this area, since most techniques suffer from constraints in the type of elements and the crystallographic structures that can be modeled. In an effort to overcome these limitations, the Bozzolo-Ferrante-Smith (BFS) method for alloys was designed. After a brief description of this approximate quantum mechanical approach, we use BFS to investigate the energetics of Si, Ti, V, Cr, Fe, Co, Cu, Zr, Nb, Mo, Ru, Hf, Ta and W additions to B2-ordered, stoichiometric NiAl. In addition to determining the site preference for these alloying additions over a range of compositions, we include results for the concentration dependence of the lattice parameter. In this introductory paper, we performed our analyses in the absence of constitutional and thermal vacancies for alloys of the form Ni50(Al,X)50. Where data exist, a comparison between experimental, theoretical, and BFS results is also included.

Bozzolo, Guillermo↗
NASA NTRS1972

Magnetostriction and magnetoelastic quantum oscillations in P-type lead telluride

A detailed experimental and theoretical study of quantum oscillations in the magnetostriction and Young's modulus of p-PbTe is presented. The valance band of PbTe is approximated by a spheroidal, nonparabolic model in which the effects of strain on the valance band parameters are described by a deformation potential model. Using appropriate thermodynamic derivatives of the modified Lifshitz-Kosevich expression for the oscillatory parts of the electronic free energy, it is shown that both types of oscillations arise mainly from relative shifts of the valance band maxima due to shear strains, accompanied by intervalley charge transfer. Band parameters derived from the periods, phases, and spin splitting of the oscillations are in generally good agreement with values reported by other workers. A detailed comparison is made of the experimentally observed oscillation amplitudes with those predicted by theory, and satisfactory agreement is found. The ratio of the amplitudes of the two effects yields a value of the valance band deformation potential in good agreement with a value found from piezoresistance experiments by Burke.

Thompson, T. E.↗
DOE OSTI2025

Improved loss functions for machine-learned atomic potentials

Machine learning (ML) has become an invaluable tool across a wide array of domains in science as researchers find new ways to leverage its predictive power. This is especially true in chemistry, where ML is used to fit chemical properties or desirable attributes to the local structure of molecules and materials. In the pursuit of greater accuracy, it is relatively simple to increase the size or complexity of such models, although this often requires simultaneously seeking larger datasets in order to both fit and interpret the larger number of parameters. However, it is equally important to assess the quality and relative importance of the data and how these factors impact the training process. We, therefore, investigate the impact of using different loss functions for training neural network potentials (NNPs), as the loss function defines the error and parameter gradients used to train the NNP. In particular, we test the mean-squared error and Huber loss functions and, using insight from these functions, derive a new loss function based on the Asinh function, which yields significant improvement in the accuracy and generality of NNPs. We show that by discounting/minimizing errors and anomalies in the optimization process, both the Huber and Asinh loss functions improve the training of NNPs, leading to a final potential with a greater effective dimensionality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

High-Performance Semiempirical Excited-State Molecular Dynamics Powered by Graphics Processing Units

Here, this Letter introduces excited-state molecular dynamics in PYSEQM, a GPU-accelerated semiempirical quantum chemistry engine implemented in PyTorch. The new module enables Born–Oppenheimer molecular dynamics (BOMD) using configuration-interaction singles and random phase approximation for excited states, allowing long trajectories and large statistical ensembles to be simulated efficiently on a single GPU. We also implement an extended Lagrangian excited-state BOMD (XL-ESMD) scheme that propagates auxiliary electronic variables, enabling relaxed ground and excited-state convergence thresholds without compromising energy conservation. The excited-state BOMD implementation scales smoothly from small chromophores to a nearly 900-atom dendrimer (taking 6.5 s per MD step). PYSEQM also supports batched execution, allowing many geometries or trajectories to be evaluated in a single GPU launch, substantially increasing throughput and making ensemble-based protocols routine. As a demonstration, we compute absorption, emission, and infrared spectra from trajectories propagated on the ground and first excited states. The XL-ESMD scheme yields identical spectra at significantly lower computational cost, establishing the role of extended Lagrangian based dynamics for efficient excited-state BOMD simulations. Beyond raw performance, PYSEQM’s PyTorch foundation provides automatic differentiation for forces, efficient GPU batching, and seamless interfacing with machine learning models. These capabilities position PYSEQM as a practical platform for machine learning-augmented excited-state dynamics and lay the foundation for future data-driven nonadiabatic excited-state dynamics modeling of ultrafast spectroscopic probes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Triboplasma assisted chemical conversion in granular systems: a semi-analytic model

We present a semi-analytic model for a novel plasma-assisted chemical conversion pathway using triboplasmas generated in granular flows. Triboelectric charge relaxation is a well known phenomena where the potential generated from contact charging of particles exceeds the breakdown voltage of the background gas. In this work, we extend the triboelectric charge relaxation theory to include non equilibrium plasma energy and particle balance equations to predict the formation of dissociated and excited species that act as precursors to chemical conversion, for example in plasma-assisted ammonia synthesis. Our example case study with nitrogen background gas and teflon/aluminum tribomaterial system yielded high excited nitrogen species densities per collision that are comparable to current plasma-assisted conversion pathways. We also present a regime diagram for various gases where Paschen breakdown parameters are used to determine whether triboplasmas can be formed for a given effective work-function difference between two materials. Our sensitivity studies indicate particle velocity, particle radius, solids fraction and space charge effects play a critical role in overall plasma densities and excited species production.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2021

What it Takes to Compute Highly Accurate Rovibrational Line Lists for Use in Astrochemistry

We review the Best Theory + Reliable High-resolution Experiment (BTRHE) strategy for obtaining highly accurate molecular rovibrational line lists with InfraRed (IR) intensities. The need for highly accurate molecular rovibrational line lists is two-fold: a) assignment of the many rovibrational lines for common stable molecules especially those that exhibit a large amplitude motion, such as NH3, or have a high density of states such as SO2; and b) characterization of the atmospheres of exoplanets which will be one of the main areas of research in astronomy in the coming decades. The first motivation arises due to the need to eliminate lines due to common molecules in an astronomical observation in order to identify lines from new molecules, while the second motivation arises due to the need to obtain accurate molecular opacities in order to characterize the atmosphere of an exoplanet. The BTRHE strategy first consists of using high quality ab initio quantum chemical methods to obtain a global potential energy surface (PES) and dipole moment surface (DMS) that contains the proper physics. The global PES is then refined using a subset of the reliable high-resolution experimental data. The refined PES then gives energy level predictions to an accuracy similar to the reproduction accuracy of the experimental data used in the refinement step in the interpolation region (i.e., within the range of the experimental data used in the refinement step). The accuracy of the energy levels will slowly degrade as they are extrapolated to spectral regions beyond the high-resolution experimental data used in the refinement step. However, because the degradation is slow, the predicted energy levels can be used to assign new high-resolution experiments, and the data from these can then be used in a subsequent refinement step. In this way, the global PES eventually can yield highly accurate energy levels for all desired spectral regions including to very high energies and high J values. We show that IR intensities computed with the BTRHE rovibrational wavefunctions and the DMS can be very accurate provided one has minimized the fitting error of the DMS and tested the completeness of the DMS. Some examples of our work on NH3, CO2, and SO2 are given to highlight the usefulness of the BTRHE strategy and to provide ideas on how to further improve its predictive power in the future. In particular, it is shown how successive refinement steps, once new high-resolution data is available, can lead to PESs that yield highly accurate transition energies to larger spectral regions. The importance of including non-adiabatic corrections to reduce the J-dependence of errors for H-containing molecules is shown with work on NH3. Another very important aspect of the BTRHE approach is the consistency across isotopologues, which allows for highly accurate line lists for any isotopologue once one is obtained for the main isotopologue (which has more high-resolution data available for refinement).

Xinchuan Huang↗
DOE OSTI2026

Pressure-Stabilized MnSb2 with Complex Incommensurate Magnetic Order

Marcasite-type compounds have been proposed as promising hosts of exotic magnetic quantum states, yet experimental realizations in stoichiometric, disorder-free systems remain limited. Here, we report the high-pressure stabilization and magnetic characterization of MnSb2, a marcasite-type compound that is thermodynamically metastable under ambient pressure. Single crystals were synthesized using a cubic multianvil press at 3.3 GPa and 490 °C for 24 h, and powder and single-crystal X-ray diffraction confirm the orthorhombic Pnnm structure. These crystals are stable at ambient pressure for a long time up to between 450 and 500 K. Heat-capacity measurements reveal phase transitions at approximately T0 ∼ 118 K and T1 ∼ 220 K. Neutron diffraction uncovers an unconventional magnetic state below T1 ∼ 220 K. Magnetic powder neutron diffraction refinements reveal possible multiple magnetic configurations that provide comparably acceptable fits to the experimental data. While most solutions are consistent with a spin-density-wave (SDW) description, helical models systematically yield inferior agreement factors. Across a broad range of models, the Mn ordered moment reaches a maximum value of approximately 2 μB and remains predominantly collinear, with minimal canting along the c-axis. At 200 K, the magnetic propagation vector is q = (0, 0.3975, 0.3783); upon cooling, the b component increases toward 0.5, reflecting a temperature-dependent evolution of the modulation. The need for modification of the magnetic model between high and low temperatures further highlights the complex and strongly temperature-dependent nature of the magnetic order in this system. These results establish MnSb2 as a pressure-stabilized marcasite magnet with a tunable, complex magnetic state and a compelling stoichiometric platform for exploring unconventional magnetic behavior, including potential altermagnetism.

Xu, Mingyu [Michigan State University , , , ,; Iow↗