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DOE OSTI2025

Bridging Experiment and Theory to Reveal Compounds in K–Zn(Cd)–Bi Systems

This study investigates the facile hydride synthesis method guided by theoretical predictions to explore the K–T–Bi (T = Zn, Cd) phase spaces. Using an adaptive genetic algorithm (AGA) and density functional theory (DFT), candidate compositions are identified for experimental validation via a facile hydrides route, permitting experimental screening of K–Zn–Bi and “empty” K–Cd–Bi systems. The previously reported KZnBi and KZn 2 Bi 2 are synthesized alongside newly discovered KCdBi and KCd 2 Bi 2 . While the AGA and DFT predict the stability of these compounds, structural predictions align with the experiment only for KZnBi and KZn 2 Bi 2 . Single-crystal X-ray structure refinements confirm that KZnBi and KZn 2 Bi 2 adopt the hexagonal ZrBeSi- and tetragonal ThCr 2 Si 2 -structure types, respectively. KCdBi has tetragonal PbClF-structure type and KCd 2 Bi 2 belongs to the ThCr 2 Si 2 -structure type. A trend based on the ratio of the metal ionic radii allows to rationalize variation in the structure types within the ATBi family (A = Li–Cs), correctly identifying KCdBi as isostructural to NaZnBi. Thermal stability studied by high-temperature powder X-ray diffraction reveals that Zn-containing compounds melt at higher temperatures (821 K for KZn 2 Bi 2 ) than Cd-containing KCd 2 Bi 2 (635 K). This study highlights the efficacy of combining rapid synthesis techniques with predictive modeling, though structural predictions show some limitations in accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Spinning black hole scattering at $ \mathcal{O} $(G 3 S 2 )(G 3 S 2 ): Casimir terms, radial action and hidden symmetry

We resolve subtleties in calculating the post-Minksowskian dynamics of binary systems, as a spin expansion, from massive scattering amplitudes of fixed finite spin. In particular, the apparently ambiguous spin Casimir terms can be fully determined from the gradient of the spin-diagonal part of the amplitudes with respect to S 2 = −s(s+1)ħ 2 , using an interpolation between massive amplitudes with different spin representations. From two-loop amplitudes of spin-0 and spin-1 particles minimally coupled to gravity, we extract the spin Casimir terms in the conservative scattering angle between a spinless and a spinning black hole at $ \mathcal{O} $(G 3 S 2 ), finding agreement with known results in the literature. This completes an earlier study [Phys. Rev. Lett. 130 (2023), 021601] that calculated the non-Casimir terms from amplitudes. We also illustrate our methods using a model of spinning bodies in electrodynamics, finding agreement between scattering amplitude predictions and classical predictions in a root-Kerr electromagnetic background up to $ \mathcal{O} $(α 3 S 2 ). For both gravity and electrodynamics, the finite part of the amplitude coincides with the two-body radial action in the aligned spin limit, generalizing the amplitude-action relation beyond the spinless case. Surprisingly, the two-loop amplitude displays a hidden spin-shift symmetry in the probe limit, which was previously observed at one loop. We conjecture that the symmetry holds to all orders in the coupling constant and is a consequence of integrability of Kerr orbits in the probe limit at the first few orders in spin.

Classical Theories of Gravity↗

DOE OSTI2025

Search for excited tau leptons in the ττγ final state in proton-proton collisions at $\sqrt{\text{s}}$ = 13 TeV

Results are presented for a test of the compositeness of the heaviest charged lepton, τ, using data collected by the CMS experiment in proton-proton collisions at a center-of-mass energy of 13 TeV at the CERN LHC. The data were collected in 2016–2018 and correspond to an integrated luminosity of 138 fb −1 . This analysis searches for tau lepton pair production in which one of the tau leptons is produced in an excited state and decays to a ground state tau lepton and a photon. The event selection consists of two isolated tau lepton decay candidates and a high-energy photon. The mass of the excited tau lepton is reconstructed using the missing transverse momentum in the event, assuming the momentum of the neutrinos from each tau lepton decay are aligned with the visible decay products. No excess of events above the standard model background prediction is observed. This null result is used to set lower bounds on the excited tau lepton mass. For a compositeness scale Λ equal to the excited tau lepton mass, excited tau leptons with masses below 4700 GeV are excluded at 95% confidence level; for Λ = 10 TeV this exclusion is set at 2800 GeV. This is the first experimental result covering this production and decay process in the excited tau mass range above 175 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Incoherent diffractive dijet production and gluon Bose enhancement in the nuclear wave function

We investigate the effect of gluon Bose enhancement in the nuclear wave function on the dijet production in incoherent diffractive processes in DIS and ultraperipheral collisions. We demonstrate that Bose enhancement leads to an enhancement of diffractive dijet production cross section when the transverse momenta of the two jets are aligned at zero relative angle. This enhancement is maximal when the magnitude of the transverse momenta of the two jets are equal, and disappears rather quickly as a function of the ratio of the two momenta. We study both the dilute limit and fully nonlinear dense regime where the nuclear wave function is evolved with the leading order JIMWLK equation. In both cases we observe a visible effect, with it being enhanced by the evolution due to the dynamical generation of the color neutralization scale.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Entanglement maximization and mirror symmetry in two-Higgs-doublet models

We consider 2-to-2 scatterings of Higgs bosons in a CP-conserving two-Higgs-doublet model (2HDM) and study the implication of maximizing the entanglement in the flavor space, where the two doublets Φ a , a = 1, 2, can be viewed as a qubit: Φ 1 = |0⟩ and Φ 2 = |1⟩. More specifically, we compute the scattering amplitudes for Φ a Φ b → Φ c Φ d and require the outgoing flavor entanglement to be maximal for a full product basis such as the computational basis, which consists of {|00⟩, |01⟩, |10⟩, |11⟩}. In the unbroken phase and turning off the gauge interactions, entanglement maximization results in the appearance of an U(2) × U(2) global symmetry among the quartic couplings, which in general is broken softly by the mass terms. Interestingly, once the Higgs bosons acquire vacuum expectation values, maximal entanglement enforces an exact U(2) × U(2) symmetry, which is spontaneously broken to U(1) × U(1). As a byproduct, this gives rise to Higgs alignment as well as to the existence of 6 massless Nambu-Goldstone bosons. The U(2) × U(2) symmetry can be gauged to lift the massless Goldstones, while maintaining maximal entanglement demands the presence of a discrete Z 2 symmetry interchanging the two gauge sectors. The model is custodially invariant in the scalar sector, and the inclusion of fermions requires a mirror dark sector, related to the standard one by the Z 2 symmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

The three-point energy correlator in the coplanar limit

Energy correlators are a type of observables that measure how energy is distributed across multiple detectors as a function of the angles between pairs of detectors. In this paper, we study the three-point energy correlator (EEEC) at lepton colliders in the three-particle near-to-plane (coplanar) limit. The leading-power contribution in this limit is governed by the three-jet (trijet) configuration. We introduce a new approach by projecting the EEEC onto the volume of the parallelepiped formed by the unit vectors aligned with three detected final-state particles. Analogous to the back-to-back limit of the two-point energy correlator probing the dijet configuration, the small-volume limit of the EEEC probes the trijet configuration. We derive a transverse momentum dependent (TMD) based factorization theorem that captures the soft and collinear logarithms in the coplanar limit, which enables us to achieve the next-to-next-to-next-to-leading logarithm (N 3 LL) resummation. To our knowledge, this is the first N 3 LL result for a trijet event shape. Additionally, we demonstrate that a similar factorization theorem can be applied to the fully differential EEEC in the three-particle coplanar limit, which provides a clean environment for studying different coplanar trijet shapes.

Effective Field Theories of QCD↗

DOE OSTI2024

Gravitational production of heavy particles during and after inflation

Abstract We investigate the gravitational production of a scalar fieldχwith a mass exceeding the Hubble scale during inflationm χ ≳H I , employing both analytical and numerical approaches. We demonstrate that the steepest descent method effectively captures the epochs and yields of gravitational production in a compact and simple analytical framework. These analytical results align with the numerical solutions of the field equation. Our study covers three spacetime backgrounds: de Sitter, power-law inflation, and the Starobinsky inflation model. Within these models, we identify two distinct phases of particle production: during and after inflation. During inflation, we derive an accurate analytic expression for the particle production rate, accounting for a varying Hubble rate. After inflation, the additional burst of particle production depends on the inflaton mass around its minimum. When this mass is smaller than the Hubble scale during inflation,H I , there is no significant extra production. However, if the inflaton mass is larger, post-inflation production becomes the dominant contribution. Furthermore, we explore the implications of gravitationally produced heavy fields for dark matter abundance, assuming their cosmological stability.

Physics↗

DOE OSTI2024

Interpretations of the ATLAS measurements of Higgs boson production and decay rates and differential cross-sections in pp collisions at $\sqrt{s}$ = 13 TeV

Measurements of the Higgs boson production times decay rates and differential cross-sections have recently been performed by the ATLAS experiment in several decay channels using up to 139 fb -1 of proton-proton collision data at $\sqrt{s}$ = 13 TeV recorded at the Large Hadron Collider. This paper presents multiple interpretations of these Higgs boson measurements. Measurements of production-mode cross-sections, simplified template cross-sections and fiducial differential cross-sections in different decay channels are reparameterised in terms of the impact of Standard Model effective field theory operators, and constraints are reported on the corresponding Wilson coefficients. Production and decay rate measurements are interpreted in UV-complete extensions of the Standard Model, namely the two-Higgs-doublet model (2HDM) near the alignment limit and the Minimal Supersymmetric Standard Model (MSSM) for various MSSM benchmark scenarios. The constraints on the 2HDM parameters (cos(β - α), tanβ) and the MSSM parameters (m A , tanβ) are complementary to those obtained from direct searches for additional Higgs bosons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Mixed gauge-global symmetries, elliptic modes, and black hole thermodynamics in Hořava-Lifshitz gravity

In Hořava-Lifshitz gravity, a putative consistent theory of quantum gravity for which there is evidence for both black hole thermodynamics and a holographic construction, spacetime is endowed with a preferred dynamical spacelike foliation. The theory has a leaf reparameterization symmetry that is neither global nor local gauge, hyperbolic and elliptic equations of motion, a lack of splittability, and universal horizon black hole solutions. The reparameterization symmetry is “mixed”: it is a local symmetry in one coordinate yet global on each leaf. More broadly it is an example of both unfree and projectable gauge symmetries. The mixed symmetry and associated charge has not yet been accounted for in calculations of universal horizon thermodynamics in Hořava-Lifshitz gravity. This has led to problems, in particular the failure of the first law in a class of asymptotically AdS solutions where the normal to the leaves of the foliation is not aligned with the time translation Killing vector at infinity. We show how the dynamics of the charge corresponding to this symmetry coupled with the other features above resolves this issue. We then briefly comment how this mixed symmetry, the corresponding charge, and the elliptic equations of motion also conspire to evade recent holographic arguments for only local gauge fields in consistent theories of quantum gravity due to the lack of splittability of the elliptic equation and associated mode.

Global Symmetries↗

DOE OSTI2024

Search for a light CP-odd Higgs boson decaying into a pair of τ -leptons in proton-proton collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

This paper reports a search for a light CP-odd scalar resonance with a mass of 20 GeV to 90 GeV in 13 TeV proton-proton collision data with an integrated luminosity of 140 fb -1 collected with the ATLAS detector at the Large Hadron Collider. The analysis assumes the resonance is produced via gluon-gluon fusion and decays into a $τ^+ τ^-$ pair which subsequently decays into a fully leptonic $µ^+ ν_µ \overline{ν}_τ e^- \overline{ν}_ e ν_τ$ or $e^+ ν_e \overline{ν}_τ µ^- \overline{ν}_µ ν_τ$ final state. No significant excess of events above the predicted Standard Model background is observed. The results are interpreted within a favour-aligned two-Higgs-doublet model, and a model independent cross-section interpretation is also given. Upper limits at 95% confidence level between 3.0 pb and 68 pb are set on the cross-section for producing a CP-odd Higgs boson that decays into a $τ^+ τ^-$ pair.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Microfibril orientation and compositional heterogeneity in fiber and vessel cell walls of poplar xylem studied by AFM-IR and SFG spectroscopy

Understanding the structural organization of cellulose microfibrils (CMFs) within individual plant cell walls is essential for connecting cell wall architecture to its mechanical and physiological functions. However, due to the complex hierarchical structure and nanoscale heterogeneity of cell walls, it remains technically challenging to resolve detailed compositional and orientational information at subcellular levels of individual cell walls. This study investigates the internal 3D structure, chemical composition, and sublayer organization of fiber and vessel cell walls in the xylem tissue of a two-year-old field-grown hybrid poplar tree (Populus alba × P. glandulosa) using photothermal atomic force microscopy coupled with infrared spectroscopy (AFM-IR) and sum frequency generation (SFG) hyperspectral microscopy. AFM-IR provided nanoscale chemical imaging, revealing localized compositional heterogeneity, including variations between adjacent cell walls and transitional layers beyond the traditional S1, S2, and S3 sublayers. SFG microscopy revealed that CMFs in fiber walls are highly aligned along the stem axis, consistent with their role in mechanical support, while vessel cell walls exhibited slightly tilted CMFs, reflecting their function in hydraulic transport. Together, these results offer new insights into cell-type-specific CMF organization and compositional gradients in hybrid poplar xylem. These findings highlight the structural and chemical complexity of secondary cell walls in woody plants and demonstrate the value of AFM-IR and SFG spectroscopy in elucidating plant cell wall architecture.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

On the Departure from Monin–Obukhov Surface Similarity and Transition to the Convective Mixed Layer

Large-eddy simulations are used to evaluate mean profile similarity in the convective boundary layer (CBL). Particular care is taken regarding the grid sensitivity of the profiles and the mitigation of inertial oscillations in the simulation spin-up. The nondimensional gradients Φ for wind speed and air temperature generally align with Monin–Obukhov similarity across cases but have a steeper slope than predicted within each profile. The same trend has been noted in several other recent studies. The Businger-Dyer relations are modified here with an exponential cutoff term to account for the decay in Φ to first-order approximation, yielding improved similarity from approximately 0.05z i to above 0.3z i , where z i is the CBL depth. The necessity for the exponential correction is attributed to an extended transition from surface scaling to zero gradient in the mixed layer, where the departure from Monin–Obukhov similarity may be negligible at the surface but becomes substantial well below the conventional surface layer height of 0.1 z i .

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

What drives embodied carbon policy? A global perspective on adoption

Abstract Embodied carbon refers to the greenhouse gas emission associated with the lifecycle of buildings. Embodied carbon policies are critical for addressing the environmental impact of construction materials and advancing climate goals. Despite their importance, the adoption of embodied carbon policies has been limited globally, influenced by economic, environmental, institutional, and trade factors. This study employs structural equation modeling to analyze 37 countries, testing ten hypotheses across four categorical factors. The base model reveals the significant influence of environmental vulnerability and institutional frameworks on policy adoption, while robustness models confirm the critical role of trade dependencies and economic competitiveness in shaping national embodied carbon strategies. Findings underscore that countries with high climate vulnerability and strong institutional support are more likely to adopt embodied carbon policies. Conversely, trade-reliant nations face challenges balancing competitiveness and sustainability. Policy implications suggest the need for international collaboration to align trade policies with carbon reduction goals, targeted support for vulnerable nations, and the integration of embodied carbon considerations into existing climate frameworks. These results offer a roadmap for policymakers to design more effective and equitable embodied carbon policies, fostering global progress toward sustainable construction and decarbonization.

Hu, Ming (ORCID:0000000325831161)↗

DOE OSTI2024

Electron–Phonon Coupling in Copper-Substituted Lead Phosphate Apatite

Recent reports of room-temperature, ambient pressure superconductivity in copper-substituted lead phosphate apatite, commonly referred to as LK99, have prompted numerous theoretical and experimental studies into its properties. As the electron–phonon interaction is a common mechanism for superconductivity, the electron–phonon coupling strength is an important quantity to compute for LK99. In this work, we compare the electron–phonon coupling strength among the proposed compositions of LK99. The results of our study are in alignment with the conclusion that LK99 is a candidate for low-temperature, not room-temperature, superconductivity if electron–phonon interaction is to serve as the mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Radioisotope dating of nuclear materials using cryogenic decay energy spectrometry

Cryogenic decay energy spectrometry provides high energy resolution and enables absolute decay counting, offering an alternative measurement technique for radiochronometry. A cryogenic decay energy spectrometry experiment was conducted using a magnetic microcalorimeter to determine the age of a plutonium sample. The energy resolution was measured at 0.05% from 5 to 6 MeV. The time since sample purification was determined using the measured concentration ratio of the 241 Am/ 241 Pu radiochronometer. Sample age estimates based on 241 Pu alpha-decay and beta-decay counts, along with 241 Am decay counts, align with the expected sample age within expanded uncertainty (k = 2), supporting the accuracy of cryogenic decay energy spectrometry as a radiochronometric method.

and nuclear chemistry↗

DOE OSTI2025

Enhancing Interpretability in Generative Modeling: Statistically Disentangled Latent Spaces Guided by Generative Factors in Scientific Datasets

This study addresses the challenge of statistically extracting generative factors from complex, high-dimensional datasets in unsupervised or semi-supervised settings. We investigate encoder-decoder-based generative models for nonlinear dimensionality reduction, focusing on disentangling low-dimensional latent variables corresponding to independent physical factors. Introducing Aux-VAE, a novel architecture within the classical Variational Autoencoder framework, we achieve disentanglement with minimal modifications to the standard VAE loss function by leveraging prior statistical knowledge through auxiliary variables. These variables guide the shaping of the latent space by aligning latent factors with learned auxiliary variables. We validate the efficacy of Aux-VAE through comparative assessments on multiple datasets, including astronomical simulations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Commuting embeddings for parallel strategies in non-local games

Non-local games provide a versatile framework for probing quantum correlations and for benchmarking the power of entanglement. In finite dimensions, the standard method for playing several games in parallel requires a tensor product of the local Hilbert spaces, which scales additively in the number of qubits. In this work, we show that this additive cost can be reduced by exploiting algebraic embeddings. We introduce two forms of compressions. First, when a referee selects one game from a finite collection of games at random, the game quantum strategy can be implemented using a maximally entangled state of dimension equal to the largest individual game, thereby eliminating the need for repeated state preparations. Second, we establish conditions under which several games can be played simultaneously in parallel on fewer qubits than the tensor product baseline. These conditions are expressed in terms of commuting embeddings of the game algebras. Moreover, we provide a constructive framework for building such embeddings. Using tools from Lie theory, we show that aligning the various game algebras into a common Cartan decomposition enables such a qubit reduction. Beyond the theoretical contribution, our framework casts NLGs as algebraic primitives for distributed and resource-constrained quantum computations and suggested NLGs as a comparable device-independent dimension witness.

Commuting embeddings↗

DOE OSTI2026

Mixed-precision numerics in scientific applications: survey and perspectives

The explosive demand for artificial intelligence (AI) workloads has led to a significant increase in silicon area dedicated to lower-precision computations on recent high-performance computing hardware designs. However, mixed-precision capabilities, which can achieve performance improvements of up to 8x compared to double-precision in extreme compute-intensive workloads, remain largely untapped in most scientific applications. A growing number of efforts have shown that mixed-precision algorithmic innovations can deliver superior performance without sacrificing accuracy. These developments should prompt computational scientists to seriously consider whether their scientific modeling and simulation applications could benefit from the acceleration offered by new hardware and mixed-precision algorithms. In this survey, we (1) review progress across diverse scientific domains—fluid dynamics, weather and climate, quantum chemistry, and computational genomics—that have begun adopting mixed-precision strategies; (2) examine state-of-the-art algorithmic techniques such as iterative refinement, splitting and emulation schemes, and adaptive precision solvers; (3) assess their implications for accuracy, performance, and resource utilization; and (4) survey the emerging software ecosystem that enables mixed-precision methods at scale. We conclude with perspectives and recommendations on cross-cutting opportunities, domain-specific challenges, and the role of co-design between application scientists, numerical analysts, and computer scientists. Collectively, this survey underscores that mixed-precision numerics can reshape computational science by aligning algorithms with the evolving landscape of hardware capabilities.

Graphics processing units↗