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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

On the validity of using the Debye model to quantitatively correlate the shear modulus with vibrational properties in cubic metals

The relationship between the shear modulus and the flexibility volume has been examined using molecular dynamics simulations in fifteen cubic metallic elements over a range of temperatures. Here we have observed a universal correlation, and identified the applicability range in which this correlation is quantitatively consistent with the prediction based on the Debye model. Deviation is observed for high modulus metals, and its origin is discussed in terms of the Debye assumptions regarding the vibrational mean squared displacement and the phonon density of states.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electronic structure prediction of medium and high entropy alloys across composition space

We propose machine learning (ML) models to predict the electron density — the fundamental unknown of a material’s ground state — across the composition space of concentrated alloys. From this, other physical properties can be inferred, enabling accelerated exploration. A significant challenge is that the number of descriptors and sampled compositions required for accurate prediction grows rapidly with species. To address this, we employ Bayesian Active Learning (AL), which minimizes training data requirements by leveraging uncertainty quantification capabilities of Bayesian Neural Networks. Compared to the strategic tessellation of the composition space, Bayesian-AL reduces the number of training data points by a factor of 2.5 for ternary (SiGeSn) and 1.7 for quaternary (CrFeCoNi) systems. We also introduce easy-to-optimize, body-attached-frame descriptors, which respect physical symmetries while keeping descriptor-vector size nearly constant as alloy complexity increases. Our ML models demonstrate high accuracy and generalizability in predicting both electron density and energy across composition space.

materials science↗
DOE OSTI2025

Search for a new pseudoscalar decaying into a pair of bottom and antibottom quarks in top-associated production in $\sqrt{s} = 13$ TeV proton–proton collisions with the ATLAS detector

A search for a pseudoscalar a produced in association with a top-quark pair, or in association with a single top quark plus a W boson, with the pseudoscalar decaying into b-quarks $(a → b\bar{b})$, is performed using the full Run 2 data sample using a dileptonic decay mode signature. The search covers pseudoscalar boson masses between 12 and 100 GeV and involves both the kinematic regime where the decay products of the pseudoscalar are reconstructed as two standard b-tagged small-radius jets, or merged into a large-radius jet due to its Lorentz boost. No significant excess relative to expectations is observed. Assuming a branching ratio BR$(a → b\bar{b})$ = 100%, the range of pseudoscalar masses between 50 and 80 GeV is excluded at 95% confidence level for a coupling of the pseudoscalar to the top quark of 0.5, while a coupling of 1.0 is excluded at 95% confidence level for the masses considered, with the coupling defined as the strength modifier of the Standard Model Yukawa coupling.

Aad, G. [Aix-Marseille Univ., Marseille (France)] ↗
DOE OSTI2025

Search for electroweak production of vector-like leptons in $\tau$-lepton and b-jet final states in pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search for pair-production of vector-like leptons is presented, considering their decays into a third-generation Standard Model (SM) quark and a vector leptoquark ( U 1 ) as predicted by an ultraviolet-complete extension of the SM, referred to as the ‘4321’ model. Given the assumed decay of U 1 into third-generation SM fermions, the final state can contain multiple τ-leptons and b-quarks. This search is based on a dataset of pp collisions at $\sqrt{s}=13$ TeV recorded with the ATLAS detector during Run 2 of the Large Hadron Collider, corresponding to an integrated luminosity of up to $140~\textrm{fb}^{-1}$. No significant excess above the SM background prediction is observed, and 95% confidence level limits on the cross-section times branching ratio are derived as a function of the vector-like lepton mass. A lower observed (expected) limit of 910 GeV (970 GeV) is set on the vector-like lepton mass. Additionally, the results are interpreted for a supersymmetric model with an R-parity violating coupling to the third-generation quarks and leptons. Lower observed (expected) limits are obtained on the higgsino mass at 880 GeV (940 GeV) and on the wino mass at 1170 GeV (1170 GeV).

Aad, G. [CPPM, Aix-Marseille Université, CNRS/IN2P↗
DOE OSTI2025

Search for a light charged Higgs boson in $t \rightarrow H^{\pm } b$ decays, with $H^{\pm } \rightarrow cs$, in $pp$ collisions at $\sqrt{s}={13}\hbox { TeV}$ with the ATLAS detector

A search for a light charged Higgs boson produced in decays of the top quark, $t \rightarrow H^{\pm } b$ with $H^{\pm } \rightarrow cs$, is presented. This search targets the production of top-quark pairs $t\bar{t} \rightarrow WbH^{\pm } b$, with $W \rightarrow ℓv(ℓ = e, μ)$, resulting in a lepton-plus-jets final state characterised by an isolated electron or muon and at least four jets. The search exploits b-quark and c-quark identification techniques as well as multivariate methods to suppress the dominant $t\bar{t}$ background. The data analysed correspond to 140 fb -1 of $pp$ collisions at $\sqrt{s}$ = 13 TeV recorded with the ATLAS detector at the LHC between 2015 and 2018. Observed (expected) 95% confidence-level upper limits on the branching fraction $\mathscr{B}(t \rightarrow H^{\pm } b)$, assuming $\mathscr{B}(t \rightarrow Wb) + \mathscr{B}(t \rightarrow H^{\pm }(\rightarrow cs)b$, are set between 0.066% (0.077%) and 3.6% (2.3%) for a charged Higgs boson with a mass between 60 and 168 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Feasibility of DEIM for retrieving the initial field via dimensionality reduction

When parameter estimation is solved in a high-dimensional space, the dimensionality reduction strategy becomes the primary consideration for alleviating the tremendous computational cost. Here, the discrete empirical interpolation method (DEIM) is explored to retrieve the initial condition (IC) by combining the polynomial chaos (PC) based ensemble Kalman filter (i.e. PC-EnKF), where a non-intrusive PC expansion is considered as a surrogate model in place of the forward model in the prediction step of the ensemble Kalman filter, resulting in fewer forward model integrations but with a comparable accuracy as Monte Carlo-based approaches. The DEIM acts as a hyper-reduction tool to provide the low-dimensional input for the high-dimensional initial field, which can be reconstructed using the information on the sparse interpolation grid points that is adaptively obtained through PC-EnKF data assimilation method. Thus an innovative framework to reconstruct the IC is developed. The detailed procedure at each assimilation iteration includes: the determination of the spatial interpolation points, the estimation of the initial values on the interpolation locations using the optimal observations, and the reconstruction of IC in the full space. The current study uses the reconstruction field of initial conditions of the Navier-Stokes equations as an example to illustrate the efficacy of our method. The experimental results demonstrate the proposed algorithm achieves a satisfactory reconstruction for the initial field. The proposed method helps to extend the applicable area of DEIM in solving inverse problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Precision Polishing of Ablator Capsules via in situ Process Monitoring and Machine Learning–Based Optimization

In inertial confinement fusion (ICF) experiments seeking output gains of unity and beyond, the quality of the ablator capsule is paramount for minimizing the hydrodynamic mix that quenches the central hot spot. Defects in the form of foreign particles or missing mass on the surface and within the wall of the capsule are primary offenders. High-density carbon capsules made for ICF experiments at the National Ignition Facility are precision polished to achieve surface smoothness on the order of a few nanometers as well as to minimize isolated defects in the form of pits. Given the critical role of this process, we are developing smart manufacturing techniques with the goal of elevating the efficiency of this process. Our approach is to use MEMS (micro-electromechanical systems)–based sensors to capture the fine vibration signals generated during the polishing process and combine them with synchronized visual feedback as needed. Beyond using these sensors for process monitoring, we use specific deep learning methods to analyze the data and extract correlations with both the process parameters and the final performance of the polishing run. Here, in this work, we describe the multiple fronts we have explored in this regard and the results we have gotten so far. This approach promises to have the potential to ultimately provide real-time feedback that can be used to ensure the progress of the run as well as a means for faster optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Search for long-lived charged particles using large specific ionisation loss and time of flight in 140 fb −1 of pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

This paper presents a search for massive, charged, long-lived particles with the ATLAS detector at the Large Hadron Collider using an integrated luminosity of 140 fb −1 of proton-proton collisions at $\sqrt{s}$ = 13 TeV. These particles are expected to move significantly slower than the speed of light. In this paper, two signal regions provide complementary sensitivity. In one region, events are selected with at least one charged-particle track with high transverse momentum, large specific ionisation measured in the pixel detector, and time of flight to the hadronic calorimeter inconsistent with the speed of light. In the other region, events are selected with at least two tracks of opposite charge which both have a high transverse momentum and an anomalously large specific ionisation. The search is sensitive to particles with lifetimes greater than about 3 ns with masses ranging from 200 GeV to 3 TeV. The results are interpreted to set constraints on the supersymmetric pair production of long-lived R-hadrons, charginos and staus, with mass limits extending beyond those from previous searches in broad ranges of lifetime.

beyond Standard Model↗
DOE OSTI2024

Search for supersymmetry using vector boson fusion signatures and missing transverse momentum in pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

This paper presents a search for supersymmetric particles in models with highly compressed mass spectra, in events consistent with being produced through vector boson fusion. The search uses 140 fb −1 of proton-proton collision data at $\sqrt{s}$ = 13 TeV collected by the ATLAS experiment at the Large Hadron Collider. Events containing at least two jets with a large gap in pseudorapidity, large missing transverse momentum, and no reconstructed leptons are selected. A boosted decision tree is used to separate events consistent with the production of supersymmetric particles from those due to Standard Model backgrounds. The data are found to be consistent with Standard Model predictions. The results are interpreted using simplified models of R-parity-conserving supersymmetry in which the lightest supersymmetric partner is a bino-like neutralino with a mass similar to that of the lightest chargino and second-to-lightest neutralino, both of which are wino-like. Lower limits at 95% confidence level on the masses of next-to-lightest supersymmetric partners in this simplified model are established between 117 and 120 GeV when the lightest supersymmetric partners are within 1 GeV in mass.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Software and computing for Run 3 of the ATLAS experiment at the LHC

The ATLAS experiment has developed extensive software and distributed computing systems for Run 3 of the LHC. These systems are described in detail, including software infrastructure and workflows, distributed data and workload management, database infrastructure, and validation. The use of these systems to prepare the data for physics analysis and assess its quality are described, along with the software tools used for data analysis itself. An outlook for the development of these projects towards Run 4 is also provided.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Search for boosted low-mass resonances decaying into hadrons produced in association with a photon in pp collisions at $ \sqrt{s}$ = 13 TeV with the ATLAS detector

Many extensions of the Standard Model, including those with dark matter particles, propose new mediator particles that decay into hadrons. This paper presents a search for such low mass narrow resonances decaying into hadrons using 140 fb −1 of proton-proton collision data recorded with the ATLAS detector at a centre-of-mass energy of 13 TeV. The resonances are searched for in the invariant mass spectrum of large-radius jets with two-pronged substructure that are recoiling against an energetic photon from initial state radiation, which is used as a trigger to circumvent limitations on the maximum data recording rate. This technique enables the search for boosted hadronically decaying resonances in the mass range 20–100 GeV hitherto unprobed by the ATLAS Collaboration. The observed data are found to agree with Standard Model predictions and 95% confidence level upper limits are set on the coupling of a hypothetical new spin-1 Z′ resonance with Standard Model quarks as a function of the assumed Z′-boson mass in the range between 20 and 200 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Search for single-production of vector-like quarks decaying into Wb in the fully hadronic final state in pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search for T and Y vector-like quarks produced in proton-proton collisions at a centre-of-mass energy of 13 TeV and decaying into Wb in the fully hadronic final state is presented. The search uses 139 fb −1 of data collected by the ATLAS detector at the LHC from 2015 to 2018. The final state is characterised by a hadronically decaying W boson with large Lorentz boost and a b-tagged jet, which are used to reconstruct the invariant mass of the vector-like quark candidate. The main background is QCD multijet production, which is estimated using a data-driven method. Upon finding no significant excess in data, mass limits at 95% confidence level are obtained as a function of the global coupling parameter, κ. The observed lower limits on the masses of Y quarks with κ = 0.5 and κ = 0.7 are 2.0 TeV and 2.4 TeV, respectively. For T quarks, the observed mass limits are 1.4 TeV for κ = 0.5 and 1.9 TeV for κ = 0.7.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Differential cross-section measurements of Higgs boson production in the H → τ + τ - decay channel in pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

Differential measurements of Higgs boson production in the τ-lepton-pair decay channel are presented in the gluon fusion, vector-boson fusion (VBF), VH and $t\overline{t}H$ associated production modes, with particular focus on the VBF production mode. The data used to perform the measurements correspond to 140 fb -1 of proton-proton collisions collected by the ATLAS experiment at the LHC. Two methods are used to perform the measurements: the Simplified Template Cross-Section (STXS) approach and an Unfolded Fiducial Differential measurement considering only the VBF phase space. For the STXS measurement, events are categorized by their production mode and kinematic properties such as the Higgs boson’s transverse momentum (${p}_{\textrm{T}}^{\textrm{H}}$ ), the number of jets produced in association with the Higgs boson, or the invariant mass of the two leading jets (mjj). For the VBF production mode, the ratio of the measured cross-section to the Standard Model prediction for m jj > 1.5 TeV and ${p}_{\textrm{T}}^{\textrm{H}}$ > 200 GeV (${p}_{\textrm{T}}^{\textrm{H}}$ < 200 GeV) is ${1.29}_{-0.34}^{+0.39}$ (${0.12}_{-0.33}^{+0.34}$ ). This is the first VBF measurement for the higher-${p}_{\textrm{T}}^{\textrm{H}}$ criteria, and the most precise for the lower-${p}_{\textrm{T}}^{\textrm{H}}$ criteria. The fiducial cross-section measurements, which only consider the kinematic properties of the event, are performed as functions of variables characterizing the VBF topology, such as the signed ΔΦ jj between the two leading jets. The measurements have a precision of 30%–50% and agree well with the Standard Model predictions. These results are interpreted in the SMEFT framework, and place the strongest constraints to date on the CP-odd Wilson coefficient ${c}_{H\overset{\sim }{W}}$ .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Search for the associated production of charm quarks and a Higgs boson decaying into a photon pair with the ATLAS detector

A search for the production of a Higgs boson and one or more charm quarks, in which the Higgs boson decays into a photon pair, is presented. This search uses proton-proton collision data with a centre-of-mass energy of $\sqrt{s}$ = 13 TeV and an integrated luminosity of 140 fb −1 recorded by the ATLAS detector at the Large Hadron Collider. The analysis relies on the identification of charm-quark-containing jets, and adopts an approach based on Gaussian process regression to model the non-resonant di-photon background. The observed (expected, assuming the Standard Model signal) upper limit at the 95% confidence level on the cross-section for producing a Higgs boson and at least one charm-quark-containing jet that passes a fiducial selection is found to be 10.6 pb (8.8 pb). The observed (expected) measured cross-section for this process is 5.3 ± 3.2 pb (2.9 ± 3.1 pb).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance

By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semilocal density functional theory (DFT) and thereby furnish a more accurate and reliable description of the underlying electronic structure in systems throughout biology, chemistry, physics, and materials science. However, the high computational cost associated with the evaluation of all required EXX quantities has limited the applicability of hybrid DFT in the treatment of large molecules and complex condensed-phase materials. To overcome this limitation, we describe a linear-scaling approach that utilizes a local representation of the occupied orbitals (e.g., maximally localized Wannier functions (MLWFs)) to exploit the sparsity in the real-space evaluation of the quantum mechanical exchange interaction in finite-gap systems. In this work, we present a detailed description of the theoretical and algorithmic advances required to perform MLWF-based ab initio molecular dynamics (AIMD) simulations of large-scale condensed-phase systems of interest at the hybrid DFT level. We focus our theoretical discussion on the integration of this approach into the framework of Car–Parrinello AIMD, and highlight the central role played by the MLWF-product potential (i.e., the solution of Poisson’s equation for each corresponding MLWF-product density) in the evaluation of the EXX energy and wave function forces. We then provide a comprehensive description of the exx algorithm implemented in the open-source Quantum ESPRESSO program, which employs a hybrid MPI/OpenMP parallelization scheme to efficiently utilize the high-performance computing (HPC) resources available on current- and next-generation supercomputer architectures. Furthermore, this is followed by a critical assessment of the accuracy and parallel performance (e.g., strong and weak scaling) of this approach when AIMD simulations of liquid water are performed in the canonical (NVT) ensemble. With access to HPC resources, we demonstrate that exx enables hybrid DFT-based AIMD simulations of condensed-phase systems containing 500–1000 atoms (e.g., (H₂O)₂₅₆) with a wall time cost that is comparable to that of semilocal DFT. In doing so, exx takes us one step closer to routinely performing AIMD simulations of complex and large-scale condensed-phase systems for sufficiently long time scales at the hybrid DFT level of theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Search for diphoton resonances in the 66 to 110 GeV mass range using pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search is performed for light, spin-0 bosons decaying into two photons in the 66 to 110 GeV mass range, using 140 fb −1 of proton-proton collisions at $\sqrt{s}$ = 13 TeV produced by the Large Hadron Collider and collected by the ATLAS detector. Multivariate analysis techniques are used to define event categories that improve the sensitivity to new resonances beyond the Standard Model. A model-independent search for a generic spin-0 particle and a model-dependent search for an additional low-mass Higgs boson are performed in the diphoton invariant mass spectrum. No significant excess is observed in either search. Mass-dependent upper limits at the 95% confidence level are set in the model-independent scenario on the fiducial cross-section times branching ratio into two photons in the range of 8 fb to 53 fb. Similarly, in the model-dependent scenario upper limits are set on the total cross-section times branching ratio into two photons as a function of the Higgs boson mass in the range of 19 fb to 102 fb.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Benchmarking the performance of uncertainty quantification methods for neural network-based interatomic potentials

Machine-learned interatomic potentials (ML-IAPs) continue to gain popularity as accurate, computationally efficient replacements for traditional, physics-based interatomic potentials and expensive ab initio methods. Uncertainty quantification (UQ) of ML-IAPs is a growing area of research as UQ is critical in many applications of IAPs, such as developing curated datasets, active learning-based data augmentation, self-improving models, and estimating the uncertainty of molecular dynamics simulations. In this paper, we construct and benchmark a series of different neural network potentials (NNPs) with varying network architectures to determine the performance of these models with respect to both the mean and uncertainty calibration error. Each NNP method is specifically designed to predict either epistemic or aleatoric uncertainty with particular focus on the differences in behavior between the epistemic and aleatoric uncertainty estimates. We benchmark these methods using multiple datasets common in the ML-IAP literature. The results show that the aleatoric uncertainty from single-shot model architectures is a competitive alternative to ensemble-based epistemic uncertainty predictions in regions of sufficient data-density. However, in regions where the representative data is sparse, aleatoric uncertainty models tend to overpredict and epistemic methods tend to underpredict the actual model error. We conclude that the type of UQ is crucial when discussing performance of probabilistic model results as different methods have different performance characteristics depending on the regime in which they are evaluated. Therefore, the type of UQ method should be carefully evaluated against both the data characteristics and requirements for the intended application.

97 MATHEMATICS AND COMPUTING↗