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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Nonequilibrium Lattice Dynamics in Photoexcited 2D Perovskites

Abstract Interplay between structural and photophysical properties of metal halide perovskites is critical to their utility in optoelectronics, but there is limited understanding of lattice response upon photoexcitation. Here, 2D perovskites butylammonium lead iodide, (BA) 2 PbI 4 , and phenethylammonium lead iodide, (PEA) 2 PbI 4 , are investigated using ultrafast transient X‐ray diffraction as a function of optical excitation fluence to discern structural dynamics. Both powder X‐ray diffraction and time‐resolved photoluminescence linewidths narrow over 1 ns following optical excitation for the fluence range studied, concurrent with slight redshifting of the optical bandgaps. These observations are attributed to transient relaxation and ordering of distorted lead iodide octahedra stimulated mainly by electron–hole pair creation. The c axis expands up to 0.37% over hundreds of picoseconds; reflections sampling the a and b axes undergo one tenth of this expansion with the same timescale. Post‐photoexcitation appearance of the (110) reflection in (BA) 2 PbI 4 would suggest a transient phase transition, however, through new single‐crystal XRD, reflections are found that violate glide plane conditions in the reported Pbca structure. The static structure space group is reassigned as P 2 1 2 1 2 1 . With this, a nonequilibrium phase transition is ruled out. These findings offer increased understanding of remarkable lattice response in 2D perovskites upon excitation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Singular Hall Response from a Correlated Ferromagnetic Flat Nodal‐Line Semimetal

Abstract Topological quantum phases are largely understood in weakly correlated systems, which have identified various quantum phenomena, such as the spin Hall effect, protected transport of helical fermions, and topological superconductivity. Robust ferromagnetic order in correlated topological materials particularly attracts attention, as it can provide a versatile platform for novel quantum devices. Here, a singular Hall response arising from a unique band structure of flat topological nodal lines in combination with electron correlation in a van der Waals ferromagnetic semimetal, Fe 3 GaTe 2 , with a high Curie temperature ofT c = 347 K is reported. High anomalous Hall conductivity violating the conventional scaling, resistivity upturn at low temperature, and a large Sommerfeld coefficient are observed in Fe 3 GaTe 2 , which implies heavy fermion features in this ferromagnetic topological material. The scanning tunneling microscopy, circular dichroism in angle‐resolved photoemission spectroscopy, and theoretical calculations support the original electronic features of the material. Thus, low‐dimensional Fe 3 GaTe 2 with electronic correlation, topology, and room‐temperature ferromagnetic order appears to be a promising candidate for robust quantum devices.

Chemistry↗
DOE OSTI2025

Bulk‐Boundary Correspondence of Semimetal Ru 3 Sn 7 and Topological Surface States on Chemically Realistic Terminations

Ru 3 Sn 7 is experimentally demonstrated as an efficient catalyst, with potential utilization of topological surface states for hydrogen evolution reaction. Despite its promising catalytic performance, the topological nature of Ru 3 Sn 7 remains uncertain. Particularly, the bulk-boundary correspondence has not yet been established, hence hindering a rigorous justification of its topologically-protected surface states. In this work, the bulk topology of Ru 3 Sn 7 is detailed using first-principles calculations and the topological quantum chemistry formalism. Ru3Sn7 turns out to be an enforced semimetal possessing symmetry-protected crossings within a set of bands near the Fermi level, which are enforced and prescribed by the violations of symmetry-prescribed compatibility relations. Moreover, the surface states and the associated origin from the same set of entangled bands are identified, thereby establishing the bulk-boundary correspondence. To evaluate the effects of chemical modifications, the response of topological surface states to various surface terminations, stoichiometry, and oxidation is examined. The surface structures are globally optimized, and the phase diagrams for various experimental conditions are built. It is shown that, due to changes in the local chemical environment, the original surface states are significantly altered. Modified surface bands can be observed near the Fermi level on surface terminations that preserve the C 4v symmetry.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Higher Flavor Symmetries in the Standard Model

Abstract A study of the generalized global flavor symmetries of the Standard Model is initiated. The presence of nonzero triangle diagrams between the U (3) 5 flavor currents and the hypercharge current intertwines them in the form of a higher‐group which mixes the zero‐form flavor symmetries with the one‐form magnetic hypercharge symmetry. This higher symmetry structure greatly restricts the possible flavor symmetries that may remain unbroken in any ultraviolet completion that includes magnetic monopoles. In the context of unification, this implies tight constraints on the combinations of fermion species which may be joined into multiplets. Three of four elementary possibilities are reflected in the classic unification models of Georgi–Glashow, , and Pati–Salam. The final pattern is realized non‐trivially in trinification, which exhibits the sense in which Standard Model Yukawa couplings which violate these flavor symmetries may be thought of as spurions of the higher‐group. Such modifications of the ultraviolet flavor symmetries are possible only if new vector‐like matter is introduced with masses suppressed from the unification scale by the Yukawa couplings.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Tight Bounds from Multiple‐Observable Entropic Uncertainty Relations

Abstract The additivity properties for both bipartite and multipartite systems are investigated by using entropic uncertainty relations (EUR) defined in terms of the joint Shannon entropy of probabilities of local measurement outcomes. In particular, state‐independent and state‐dependent entropic inequalities are introduced. Interestingly, the violation of these inequalities is strictly connected with the presence of quantum correlations. It is shown that the additivity of EUR holds only for EUR that involve two observables, while this is not the case for inequalities that consider more than two observables or the addition of the von Neumann entropy of a subsystem. They are applied to bipartite systems and to several classes of states of a three‐qubit system.

Riccardi, Alberto↗
DOE OSTI2025

Altermagnetism in NiSi and Antiferromagnetic Candidate Materials with Non‐Collinear Spins

Recently, a new class of magnetic phenomenon, called altermagnetism, is proposed where the underlying spin configuration resembles antiferromagnetic structure, but the system violates PT (PT: Parity times Time reversal) symmetry due to the alternation of crystalline symmetry across magnetic ions. Although the original idea is proposed for the collinear spin structure, a recent report by Cheong et al. has suggested that antiferromagnetic materials with non-collinear spin structure and local alternation of crystalline arrangement can also manifest altermagnetism. Besides breaking the PT symmetry, altermagnetic compounds are also expected to exhibit anomalous Hall effects of odd orders. Here, possible candidates are discussed in this regard. One example is nickel monosilicide, which is recently shown to exhibit high temperature antiferromagnetism with non-collinear spin structure. It fulfills both criteria of breaking the PT symmetry and manifesting nonlinear anomalous Hall effect. In addition to NiSi, other potential antiferromagnetic materials are also discussed with non-collinear spin configuration for the exploration of altermagnetic states.

altermagnetism↗
DOE OSTI2022

Removing numerical pathologies in a turbulence parameterization through convergence testing

Discretized numerical models of the atmosphere are usually intended to faithfully represent an underlying set of continuous equations, but this necessary condition is violated sometimes by subtle pathologies that have crept into the discretized equations. Such pathologies can introduce undesirable artifacts, such as sawtooth noise, into the model solutions. The presence of these pathologies can be detected by numerical convergence testing. This study employs convergence testing to verify the discretization of the Cloud Layers Unified By Binormals (CLUBB) model of clouds and turbulence. That convergence testing identifies two aspects of CLUBB's equation set that contribute to undesirable noise in the solutions. First, numerical limiters (i.e. clipping) used by CLUBB introduce discontinuities or slope discontinuities in model fields. Second, this noise can be amplified by an advective term in CLUBB's background diffusion. Smoothing the limiters and removing the advective component of the background diffusion reduces the noise and restores the expected first-order convergence in CLUBB's solutions. These model reformulations improve the results at coarser, near-operational grid spacing and time step in cumulus cloud and dry turbulence tests. In addition, convergence testing is proved to be a valuable tool for detecting pathologies, including unintended discontinuities and grid dependence, in the model equation set.

Mathematics and Computing, Geosciences↗
DOE OSTI2021

Structure-Property Relationships and Idiosyncrasies of Bulk, 2D Hybrid Lead Bromide Perovskites

Bulk, 2D hybrid lead bromide perovskites comprise a robust family of halide perovskites with a rich structural and photophysical chemistry witnessed thus far. In an attempt to boost focus on systematically charting the phase space of 2D lead bromide perovskites, it is timely and critical to review the structure-property relationships that are emerging in this family of materials. In this review, we assess the multitude of (100)-orientated lead bromide perovskites, as well as the idiosyncratic (110)-orientated members. We examine the underpopulated phase space of bulk, thick-layer (n>1) lead bromide perovskites, highlighting several examples of structures violating Goldschmidt's tolerance factor with large organic spacers in the cuboctahedral perovskite cages. The narrow and broadband emission is discussed, along with the developed optoelectronic profile of bulk, lead bromide perovskites, as yet. Lastly, we summarize the integration of 2D lead bromide perovskites in optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Enhancing Early Systems R&D Capabilities with Systems —Theoretic Process Analysis

Systems engineering today faces a wide array of challenges, ranging from new operational environments to disruptive technological — necessitating approaches to improve research and development (R&D) efforts. Yet, emphasizing the Aristotelian argument that the “whole is greater than the sum of its parts” seems to offer a conceptual foundation creating new R&D solutions. Invoking systems theoretic concepts of emergence and hierarchy and analytic characteristics of traceability, rigor, and comprehensiveness is potentially beneficial for guiding R&D strategy and development to bridge the gap between theoretical problem spaces and engineering-based solutions. In response, this article describes systems–theoretic process analysis (STPA) as an example of one such approach to aid in early-systems R&D discussions. STPA—a ‘top-down’ process that abstracts real complex system operations into hierarchical control structures, functional control loops, and control actions—uses control loop logic to analyze how control actions (designed for desired system behaviors) may become violated and drive the complex system toward states of higher risk. By analyzing how needed controls are not provided (or out of sequence or stopped too soon) and unneeded controls are provided (or engaged too long), STPA can help early-system R&D discussions by exploring how requirements and desired actions interact to either mitigate or potentially increase states of risk that can lead to unacceptable losses. This article will demonstrate STPA's benefit for early-system R&D strategy and development discussion by describing such diverse use cases as cyber security, nuclear fuel transportation, and US electric grid performance. Together, the traceability, rigor, and comprehensiveness of STPA serve as useful tools for improving R&D strategy and development discussions. In conclusion, leveraging STPA as well as related systems engineering techniques can be helpful in early R&D planning and strategy development to better triangulate deeper theoretical meaning or evaluate empirical results to better inform systems engineering solutions.

42 ENGINEERING↗
DOE OSTI2026

Characteristics of Fluid‐Solid Interaction Constitutive Models Within Poroelastodynamics at Higher Strain‐Rates and Large Deformations Implemented in 1D

The large deformation, mixed formulation, finite element (FE) modeling approach presented in Irwin et al. 2024 is extended herein to include improved constitutive models for representing dynamic solid-fluid interactions at higher strain rates (𝒪⁢(1⁢0 2 −1⁢0 3 )⁢s −1 ) and larger overpressure magnitudes (𝒪⁡(1⁢0 2 )⁢kPa) within a biphasic soft porous material using Theory of Porous Media (TPM) at finite strain. Specifically, these constitutive modeling improvements are the following: (i) a more physically robust constitutive model for pore fluid seepage velocity via inclusion of pore fluid viscous stress, and (ii) a modified deformation-dependent-permeability model and updated hyperelastic constitutive model better suited for handling larger volumetric compressions and extensions. The novelty of the present work is mainly the contribution (i): inclusion of pore fluid viscous stress at higher strain-rate and large deformations, which requires 𝐶 1 continuity in the weak formulation, accomplished by employing Hermite cubic interpolation functions within a mixed nonlinear poromechanical finite element formulation. In (ii), the model is updated to weakly enforce solid phase incompressibility, such that this assumption is not violated numerically, which provides improved numerical stability for achieving larger overpressure magnitudes on 𝒪⁡(1⁢0 2 ) kPa, which were not achievable with the previous Kozeny–Carman model in Irwin et al. 2024. Also in (ii), the volumetric part of the solid skeleton free energy function is modified to ensure proper bounds on the solid skeleton Jacobian of deformation 𝐽 s related to incompressibility of the solid phase. Uniaxial strain, unidirectional flow examples at higher strain rates (𝒪⁢(1⁢0 2 −1⁢0 3 )⁢s −1 ) and larger deformations (up to 0.2 (or 20%) nominal axial strain) demonstrate the improved physical representation—and numerical stability—of these constitutive model improvements.

42 ENGINEERING↗
DOE OSTI2024

Shape restricted additive hazards models: Monotone, unimodal, and U‐shape hazard functions

We consider estimation of the semiparametric additive hazards model with an unspecified baseline hazard function where the effect of a continuous covariate has a specific shape but otherwise unspecified. Such estimation is particularly useful for a unimodal hazard function, where the hazard is monotone increasing and monotone decreasing with an unknown mode. A popular approach of the proportional hazards model is limited in such setting due to the complicated structure of the partial likelihood. Our model defines a quadratic loss function, and its simple structure allows a global Hessian matrix that does not involve parameters. Thus, once the global Hessian matrix is computed, a standard quadratic programming method can be applicable by profiling all possible locations of the mode. However, the quadratic programming method may be inefficient to handle a large global Hessian matrix in the profiling algorithm due to a large dimensionality, where the dimension of the global Hessian matrix and number of hypothetical modes are the same order as the sample size. We propose the quadratic pool adjacent violators algorithm to reduce computational costs. The proposed algorithm is extended to the model with a time‐dependent covariate with monotone or U‐shape hazard function. In simulation studies, our proposed method improves computational speed compared to the quadratic programming method, with bias and mean square error reductions. We analyze data from a recent cardiovascular study.

Mathematical & Computational Biology↗
DOE OSTI2023

U.S. Commercial Building Stock Analysis of COVID-19 Mitigation Strategies

The COVID-19 pandemic highlights the importance of improving building indoor air quality to reduce occupants' chances of contracting airborne illness. The ASHRAE Epidemic Task Force (ASHRAE-ETF) released several COVID-19 mitigation strategies at the onset of the pandemic. This study explores four of those recommendations for reducing transmission of COVID-19 inside buildings: (1) 100% outdoor air ventilation, (2) MERV-13 or better filters, (3) demand control ventilation removal, and (4) HVAC flushing mode. These recommendations were simulated and assessed using ComStock, a model of the U.S. commercial building stock. The study showed the 100% outdoor air ventilation recommendation had the largest impact on energy consumption, noncoincident peak demand, and thermostat violations. Removing demand control ventilation had the smallest national aggregate impact, installing MERV-13 filters led to slight increases in energy use and peak demand, and HVAC outdoor air flushing led to modest energy use and peak demand increases.

building energy modelling↗
DOE OSTI2021

Witten effect, anomaly inflow, and charge teleportation

We study a phenomenon that electric charges are “teleported” between two spatially separated objects without exchanging charged particles at all. For example, this phenomenon happens between a magnetic monopole and an axion string in four dimensions, two vortices in three dimensions, and two M5-branes in M-theory in which M2-charges are teleported. This is realized by anomaly inflow into these objects in the presence of cubic Chern-Simons terms. In particular, the Witten effect on magnetic monopoles can be understood as a general consequence of anomaly inflow, which implies that some anomalous quantum mechanics must live on them. Charge violation occurs in the anomalous theories living on these objects, but it happens in such a way that the total charge is conserved between the two spatially separated objects. We derive a formula for the amount of the charge which is teleported between the two objects in terms of the linking number of their world volumes in spacetime.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Phases of $ \mathcal{N} $ = 2 Sachdev-Ye-Kitaev models

We study N = 2 supersymmetric Sachdev-Ye-Kitaev (SYK) models with com- plex fermions at non-zero background charge. Motivated by multi-charge supersymmetric black holes, we propose a new N = 2 SYK model with multiple U(1) symmetries, integer charges, and a non-vanishing supersymmetric index, realizing features not present in known SYK models. In both models, a conformal solution with a super-Schwarzian mode emerges at low temperatures, signaling the appearance of nearly AdS2/BPS physics. However, in contrast to complex SYK, the fermion scaling dimension depends on the background charge in the conformal limit. For a critical charge, we find a high to low entropy phase transition in which the conformal solution ceases to be valid. This transition has a simple interpretation– the fermion scaling dimension violates the unitarity bound. We offer some comments on a holographic interpretation for supersymmetric black holes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Even-point multi-loop unitarity and its applications: exponentiation, anomalies and evanescence

Abstract We identify novel structure in newly computed multi-loop amplitudes and quantum actions for even-point effective field theories, including both the nonlinear sigma model (NLSM) and double-copy gauge theories such as Born-Infeld and its supersymmetric generalizations. We exploit special properties of all even-point theories towards establishing an efficient unitarity based amplitude construction. In doing so, we find evidence that the leading IR divergence of NLSM amplitudes exponentiates when the target space is$$ \mathbbm{CP} $$ CP 1 ≅ SU(2)/U(1). We then systematically compute the two-loop anomalous behavior of Born-Infeld, and find that the counterterms needed to restore U(1) invariant behavior at loop-level can be constructed via a symmetric-structure double-copy. We also demonstrate that the divergent part of the one-minus (−+++) two-loop anomaly vanishes upon introducing an evanescent operator. In addition to these purely photonic counterterms, we verify through explicit calculation that the anomalous matrix elements that violate U(1) duality invariance can be alternatively cancelled by summing over internal$$ \mathcal{N} $$ N = 4 DBIVA superfields. Finally we find that$$ \mathcal{N} $$ N = 4 Dirac-Born-Infeld-Volkov-Akulov (DBIVA) amplitudes admit double-copy construction through two-loop order by reproducing our unitarity based result with a double copy between color-dual$$ \mathcal{N} $$ N = 4 super-Yang-Mills and our two-loop NLSM amplitudes. This result supports the possibility of color-dual representations for NLSM beyond one-loop. We conclude with an overview of howD-dimensional four-photon counterterms can be constructed in generality with the symmetric-structure double-copy, and outline a convenient way of counting evanescent operators using Hilbert series as generating functions.

Physics↗
DOE OSTI2025

A two-loop four-point form factor at function level

Recently, the maximally-helicity-violating four-point form factor for the chiral stress-energy tensor in planar $\mathcal{N}$ = 4 super Yang-Mills was computed to three loops at the level of the symbol associated with multiple polylogarithms. It exhibits antipodal self-duality, or invariance under the combined action of a kinematic map and reversing the ordering of letters in the symbol. Here we lift the two-loop form factor from symbol level to function level. We provide an iterated representation of the function’s derivatives (coproducts). In order to do so, we find a three-parameter limit of the five-parameter phase space where the symbol’s letters are all rational. We also use function-level information about dihedral symmetries and the soft, collinear, and factorization limits, as well as limits governed by the form-factor operator product expansion (FFOPE). We provide plots of the remainder function on several kinematic slices, and show that the result is compatible with the FFOPE data. We further verify that antipodal self-duality is valid at two loops beyond the level of the symbol.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Splitting amplitudes at N 3 LO in QCD

In the limit where partons become collinear to each other, scattering amplitudes factorize into a product of universal, process-independent building blocks and scattering amplitudes involving fewer partons. We compute these universal building blocks — known as splitting amplitudes — for two collinear QCD partons up to third loop order in QCD. Our results describe arbitrary time-like splitting processes. Due to the violation of strict collinear factorization in space-like splitting processes, we specifically present space-like splitting amplitudes for three-parton QCD scattering amplitudes at third loop order. To achieve our results, we perform a collinear expansion of three-loop scattering amplitudes using a new expansion-by-subgraph technology, which is based on the method of regions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

The Juno mission as a probe of long-range new physics

Orbits of celestial objects, especially the geocentric and heliocentric ones, have been well explored to constrain new long-range forces beyond the Standard Model (SM), often referred to as fifth forces. In this paper, for the first time, we apply the motion of a spacecraft around Jupiter to probe fifth forces that don’t violate the equivalence principle. The spacecraft is the Juno orbiter, and ten of its early orbits already allow a precise determination of the Jovian gravitational field. We use the shift in the precession angle as a proxy to test non-gravitational interactions between Juno and Jupiter. Requiring that the contribution from the fifth force does not exceed the uncertainty of the precession shift inferred from data, we find that a new parameter space with the mass of the fifth-force mediator around 10 −14 eV is excluded at 95% C.L.

new light particles↗