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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Ab Initio Design of High-Entropy Thermal/ Environmental Barrier Coatings

Next generation thermal/environmental barrier coatings (TEBC) require carefully balancing various properties including phase stability, thermal conductivity, coefficient of thermal expansion (CTE), mechanical properties, and resistance against hot corrosion and water vapor recession. This work mainly focuses on rapid design of cost-effective high entropy rare-earth disilicates and aluminum garnets to protect SiC-based ceramic matrix composites and nickel-based superalloys in the hot section of gas turbine engines using density functional theory methods. Our calculations identify several low-cost high entropy TEBC exhibiting ultralow thermal conductivity at 1500 K and desirable CTE while maintaining good mechanical properties, including Er1/2Y3/4Yb3/4Si2O7, Gd1/4Er1/4Y3/4Yb3/4Si2O7, Eu1/4Er1/4Y3/4Yb3/4Si2O7, and (Y1/4Gd1/4Er1/4Yb1/4)3Al5O12. This work also aims to gain fundamental understanding of oxygen diffusion in model disilicates. Minimizing oxidizer (such as water vapor and oxygen) permeability through the EBC layer can significantly decrease the growth rate of thermally grown oxide and extend the service life of the coating system. Oxygen diffusion mechanisms including formation energy of defects under varying oxygen conditions and defect migration energy barriers will be presented.

coefficient of thermal expansion↗
DOE OSTI2025

Evidence for triaxial shape coexistence in 74 Ge

The deformation properties of the low-lying states in 74 Ge have been investigated using multistep Coulomb excitation. The measurements were carried out with the advanced 𝛾-ray tracking array, GRETINA, and the CHICO2 particle detector. A comprehensive set of 𝐸⁢2 transition and diagonal matrix elements was deduced following an analysis with the semiclassical coupled-channels code GOSIA. The data were compared with results of calculations carried out within the framework of the generalized triaxial rotor model as well as with the configuration interaction shell model and the symmetric rotor model. Results from calculations with covariant density functional theory were used to construct a five-dimensional collective Hamiltonian for further comparisons with the data. Collectively, the calculations provide an accurate reproduction of the experimental matrix elements and further support an understanding in terms of the coexistence of two axially asymmetric shapes. In conclusion, this leads to an overall interpretation of the underlying structure of 74 Ge requiring triaxiality, as is also the case in the neighboring even-mass Ge isotopes.

59 ≤ A ≤ 89↗
DOE OSTI2026

FLAG review 2024

We review lattice results related to pion, kaon, 𝐷-meson, 𝐵-meson, and nucleon physics with the aim of making them easily accessible to the nuclear and particle physics communities. More specifically, we report on the determination of the light-quark masses, the form factor 𝑓+⁡(0) arising in the semileptonic 𝐾 → 𝜋 transition at zero momentum transfer, as well as the decay-constant ratio 𝑓 𝐾 ⁡/𝑓 𝜋 and its consequences for the Cabibbo–Kobayashi–Maskawa (CKM) matrix elements 𝑉 𝑢⁢𝑠 and 𝑉 𝑢⁢𝑑 . We review the determination of the 𝐵 𝐾 parameter of neutral kaon mixing as well as the additional four 𝐵 parameters that arise in theories of physics beyond the Standard Model. For the heavy-quark sector, we provide results for 𝑚 𝑐 and 𝑚 𝑏 as well as those for the decay constants, form factors, and mixing parameters of charmed and bottom mesons and baryons. These are the heavy-quark quantities most relevant for the determination of CKM matrix elements and the global CKM unitarity-triangle fit. We review the status of lattice determinations of the strong coupling constant 𝛼 𝑠 . We review the determinations of nucleon charges from the matrix elements of both isovector and flavor-diagonal axial, scalar and tensor local quark bilinears, and momentum fraction, helicity moment and the transversity moment from one-link quark bilinears. We also review determinations of scale-setting quantities. Finally, in this review we have added a new section on the general definition of the low-energy limit of the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Efficient real space formalism for hybrid density functionals

We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn–Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space finite-difference Laplacian matrix by leveraging its Kronecker product structure, thereby enabling the time to solution of associated linear systems to be highly competitive with the fast Fourier transform scheme while not imposing any restrictions on the boundary conditions. We implement this formalism for both the unscreened and range-separated variants of hybrid functionals. We verify its accuracy and efficiency through comparisons with established planewave codes for isolated as well as bulk systems. In particular, we demonstrate up to an order-of-magnitude speedup in time to solution for the real space method. We also apply the framework to study the structure of liquid water using ab initio molecular dynamics, where we find good agreement with the literature. Overall, the current formalism provides an avenue for efficient real-space DFT calculations with hybrid density functionals.

Chemistry↗
DOE OSTI2025

Perspective on Many-Body Methods for Molecular Polaritonic Systems

Recent advances in strong light–matter interactions have revealed a wealth of new physical phenomena in molecules embedded in optical cavities, including modified chemical reactivity, altered excitation spectra, and novel quantum correlations. To describe these effects from first-principles, the field of ab initio quantum electrodynamics (QED) has emerged as a compelling extension of quantum chemistry that treats electronic and photonic degrees of freedom on equal footing. In this Perspective, we review the growing landscape of many-body QED methods, including Hartree–Fock, density functional theory (QEDFT), time-dependent DFT (QED-TDDFT), configuration interaction (QED-CI), complete active space (QED-CASSCF), coupled cluster (QED-CC), quantum Monte Carlo (QED-QMC), and density matrix renormalization group (QED-DMRG), highlighting recent developments and implementations. We further explore real-time methods, gradient and Hessian formalisms, and the integration of nonadiabatic nuclear dynamics. Applications range from benchmark simulations of polaritonic chemistry to quantum simulations on emerging quantum hardware. We conclude by outlining future directions for theory development and interdisciplinary efforts at the interface of quantum chemistry, condensed matter, and quantum optics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Kernel polynomial method for linear spin wave theory

Calculating dynamical spin correlations is essential for matching model magnetic exchange Hamiltonians to momentum-resolved spectroscopic measurements. A major numerical bottleneck is the diagonalization of the dynamical matrix, especially in systems with large magnetic unit cells, such as those with incommensurate magnetic structures or quenched disorder. In this paper, we demonstrate an efficient scheme based on the kernel polynomial method for calculating dynamical correlations of relevance to inelastic neutron scattering experiments. This method reduces the scaling of numerical cost from cubic to linear in the magnetic unit cell size.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Gauge invariance and color charge fluctuations

The nature of confinement is connected with color charge. Unfortunately, the color charge densities in QCD, the Noether charge densities associated with the global color invariance, are not invariant under local color rotations. This implies that the expectation values of the net color charge in any region of any physical state in QCD—states that satisfy the color Gauss law—are automatically zero for all components of color. In this Letter, it is shown that the expectation value of the square of the net color charge in a region—a measure of the color charge fluctuations—is necessarily nonzero when evaluated in physical states and the result, while depending on the scheme and scale by which the theory is regulated, is gauge invariant. This holds despite the formal lack of gauge invariance of the operator. Moreover, there is a particular combination of the color charge fluctuations for the vacuum and for a system describable by a nontrivial density matrix that is independent that has a well-defined continuum limit.

color confinement↗
DOE OSTI2026

Position Operators in Terms of Converging Finite-Dimensional Matrices and Their Intertwining with Geometry, Transport, and Gauge

The position operator 𝑟̂ appears as 𝑖∂ 𝑝 in wave mechanics, while its matrix form (e.g., under a Bloch basis) is well known diverging in diagonals, causing difficulties in basis transformation, observable yielding, etc. We aim to find a convergent r-matrix (CRM) to improve the existing divergent r-matrix (DRM), and investigate its influence at both the conceptual and the application levels. A key modification is increasing the familiar substitution of 𝑟̂ by 𝑖∂ 𝑝 to 𝑖∑ 𝑗 ∂ 𝑘 𝑗 , namely the N-th Weyl algebra. Resolving the divergence makes r-matrix rigorously defined, and we are able to show r-matrix is distinct from a spin matrix in terms of its defining principles, transformation behavior, and the observable it yields. Conceptually, the CRM fills the logical gap between the r-matrix and the Berry connection (this unremarked vagueness has caused the diagonal divergence). In application, we focus on transport, and discover that the Hermitian matrix is not identical with the associative Hermitian operator, i.e., 𝑟 𝑚,𝑛 = 𝑟$^∗_{𝑛,𝑚}$ ⇎ 𝑟̂ = 𝑟̂ † , which subtly affects the celebrated Berry curvature formula for adiabatic current. We also discuss how such a non-representation CRM can contribute to building a unified transport theory.

Weyl algebras↗
DOE OSTI2024

Bootstrapping gauge theories

We consider asymptotically free gauge theories with gauge group S U ( N c ) and N f quarks with mass m q ≪ Λ QCD that undergo chiral symmetry breaking and confinement. We propose a bootstrap method to compute the S matrix of the pseudo-Goldstone bosons (pions) that dominate the low-energy physics. For the important case of N c = 3 , N f = 2 , a numerical implementation of the method gives the phase shifts of the S 0 , P 1 and S 2 waves in good agreement with experimental results. The method incorporates gauge theory information ( N c , N f , m q , Λ QCD ) by using the form-factor bootstrap recently proposed by Karateev, Kuhn and Penedones together with a finite energy version of the Shifman-Vainshtein-Zakharov (SVZ) sum rules. At low energy we impose constraints from chiral symmetry breaking. The only low-energy numerical inputs are the pion mass m π and the quark and gluon condensates. Published by the American Physical Society 2024

He, Yifei (ORCID:0000000213666157)↗
DOE OSTI2025

Xenon–metal pair formation in UO 2 investigated using DFT + U

A recent experimental study on a spent uranium dioxide (UO 2 ) fuel sample from Belgium Reactor 3 identified a unique pair structure formed by the noble metal phase (NMP) and fission gas [xenon (Xe)] precipitate. However, the fundamental mechanism behind this structure remains unclear. The present study aims to provide an understanding of the interaction between five different metal precipitates [molybdenum (Mo), ruthenium (Ru), palladium (Pd), technetium (Tc), and rhodium (Rh)] and the Xe fission gas atoms in UO 2 , by using density functional theory (DFT) in combination with the Hubbard U correction to compute the formation energies involved. All DFT + U calculations were performed with occupation matrix control to ensure antiferromagnetic ordering of UO 2 . The calculated formation and binding energies of the Xe and solid fission products in the NMP reveal that these metal precipitates form stable pair structures with Xe. Notably, the formation energy of Xe–metal pairs is lower than that of the isolated single defects in all instances, with Pd and Mo showing the most favorable binding energy, likely accounting for the observed pair structure formation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Lattice QCD calculation of the pion distribution amplitude with domain wall fermions at physical pion mass

We present a direct lattice QCD calculation of the x-dependence of the pion distribution amplitude (DA), which is performed using the quasi-DA in large momentum effective theory on a domain-wall fermion ensemble at physical quark masses and spacing a ≈ 0.084 fm. The bare quais-DA matrix elements are renormalized in the hybrid scheme and matched to $\overline{MS}$ with a subtraction of the leading renormalon in the Wilson-line mass. For the first time, we include threshold resummation in the perturbative matching onto the light-cone DA, which resums the large logarithms in the soft gluon limit at next-to-next-to-leading log. The resummed results show controlled scale-variation uncertainty within the range of momentum fraction x ϵ [0.25, 0.75] at the largest pion momentum P z ≈ 1.85 GeV. In addition, we apply the same analysis to quasi-DAs from a highly-improved-staggered-quark ensemble at physical pion mass and a = 0.076 fm. By comparison we find with 2σ confidence level that the DA obtained from chiral fermions is flatter and lower near x = 0.5.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Bottomonium suppression in pNRQCD and open quantum system approach

By employing the potential non-relativistic quantum chromodynamics (pNRQCD) effective field theory within an open quantum system framework, we derive a Lindblad equation governing the evolution of the heavy-quarkonium reduced density matrix, accurate to next-to-leading order (NLO) in the ratio of the state's binding energy to the medium's temperature [1]. The derived NLO Lindblad equation provides a more reliable description of heavy-quarkonium evolution in the quark-gluon plasma at low temperatures compared to the leading-order truncation. For phenomenological applications, we numerically solve this equation using the quantum trajectories algorithm. By averaging over Monte Carlo-sampled quantum jumps, we obtain solutions without truncation in the angular momentum quantum number of the considered states. Our analysis highlights the importance of quantum jumps in the nonequilibrium evolution of bottomonium states within the quark-gluon plasma [2]. Additionally, we demonstrate that the quantum regeneration of singlet states from octet configurations is essential to explain experimental observations of bottomonium suppression. The heavy-quarkonium transport coefficients used in our study align with recent lattice QCD determinations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Exploring the energy landscape of RBMs: reciprocal space insights into bosons, hierarchical learning and symmetry breaking

Deep generative models have become ubiquitous due to their ability to learn and sample from complex distributions. Despite the proliferation of various frameworks, the relationships among these models remain largely unexplored, a gap that hinders the development of a unified theory of AI learning. In this work, we address two central challenges: clarifying the connections between different deep generative models and deepening our understanding of their learning mechanisms. We focus on Restricted Boltzmann Machines (RBMs), a class of generative models known for their universal approximation capabilities for discrete distributions. By introducing a reciprocal space formulation for RBMs, we reveal a connection between these models, diffusion processes, and systems of coupled bosons. Our analysis shows that at initialization, the RBM operates at a saddle point, where the local curvature is determined by the singular values of the weight matrix, whose distribution follows the Marc̆enko-Pastur law and exhibits rotational symmetry. During training, this rotational symmetry is broken due to hierarchical learning, where different degrees of freedom progressively capture features at multiple levels of abstraction. This leads to a symmetry breaking in the energy landscape, reminiscent of Landau’s theory. This symmetry breaking in the energy landscape is characterized by the singular values and the weight matrix eigenvector matrix. We derive the corresponding free energy in a mean-field approximation. We show that in the limit of infinite size RBM, the reciprocal variables are Gaussian distributed. Our findings indicate that in this regime, there will be some modes for which the diffusion process will not converge to the Boltzmann distribution. To illustrate our results, we trained replicas of RBMs with different hidden layer sizes using the MNIST dataset. Our findings not only bridge the gap between disparate generative frameworks but also shed light on the fundamental processes underpinning learning in deep generative models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

The DUNE Far Detector Vertical Drift Technology. Technical Design Report

DUNE is an international experiment dedicated to addressing some of the questions at the forefront of particle physics and astrophysics, including the mystifying preponderance of matter over antimatter in the early universe. The dual-site experiment will employ an intense neutrino beam focused on a near and a far detector as it aims to determine the neutrino mass hierarchy and to make high-precision measurements of the PMNS matrix parameters, including the CP-violating phase. It will also stand ready to observe supernova neutrino bursts, and seeks to observe nucleon decay as a signature of a grand unified theory underlying the standard model. The DUNE far detector implements liquid argon time-projection chamber (LArTPC) technology, and combines the many tens-of-kiloton fiducial mass necessary for rare event searches with the sub-centimeter spatial resolution required to image those events with high precision. The addition of a photon detection system enhances physics capabilities for all DUNE physics drivers and opens prospects for further physics explorations. Given its size, the far detector will be implemented as a set of modules, with LArTPC designs that differ from one another as newer technologies arise. In the vertical drift LArTPC design, a horizontal cathode bisects the detector, creating two stacked drift volumes in which ionization charges drift towards anodes at either the top or bottom. The anodes are composed of perforated PCB layers with conductive strips, enabling reconstruction in 3D. Light-trap-style photon detection modules are placed both on the cryostat's side walls and on the central cathode where they are optically powered. This Technical Design Report describes in detail the technical implementations of each subsystem of this LArTPC that, together with the other far detector modules and the near detector, will enable DUNE to achieve its physics goals.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

LHC EFT WG note: SMEFT predictions, event reweighting, and simulation

This note provides a comprehensive overview of tools for predicting observables in the Standard Model effective field theory (SMEFT) at both tree level and one loop using event generators. We evaluate three primary methodologies–event reweighting, separate simulation of squared matrix elements, and full SMEFT process simulation–focusing on their statistical performance, computational efficiency, and potential biases. Each approach is assessed in terms of its accuracy, highlighting trade-offs between precision and resource demands. Practical insights into their applicability for high-energy physics analyses are offered, with particular attention to processes where SMEFT effects are significant. Additionally, we discuss the role of helicity in reweighting strategies and its impact on the quality of predictions. By comparing the methods across various LHC processes, this note provides guidance for selecting the most effective strategy for various SMEFT studies, ensuring robust predictions while optimizing computational resources.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Rearrangement collision theory of phonon-driven exciton dissociation

Understanding the processes governing the dissociation of excitons to free charge carriers in semiconductors and insulators is of central importance for photovoltaic applications. Dyson's S-matrix formalism provides a framework for computing scattering rates between quasiparticle states derived from the same underlying Hamiltonian, often reducing to familiar Fermi's “golden rule” like expressions at first order. By presenting a rigorous formalism for multichannel scattering, we extend this approach to describe scattering between composite quasiparticles and, in particular, the process of exciton dissociation mediated by the electron-phonon interaction. Subsequently, we derive rigorous expressions for the exciton dissociation rate, a key quantity of interest in optoelectronic materials, which enforce correct energy conservation and may be readily used in ab initio calculations. We apply our formalism to a three-dimensional model system to compare temperature-dependent exciton rates obtained for different scattering channels.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

First-principles insights into chromium-induced oxide phases in NiO

The high-temperature oxidation of Ni–Cr alloys leads to complex oxide scales comprising Ni(Cr)O solid solutions, NiCr 2 O 4 spinel, and Cr 2 O 3 corundum within the NiO matrix. Understanding the atomic-scale mechanisms of Cr segregation and precipitate formation is crucial for enhancing oxidation resistance. Here, we employ density functional theory calculations to investigate Cr behavior on NiO(100), (110), and (111) surfaces and in the bulk. Our results reveal that isolated Cr atoms preferentially segregate to the surfaces, stabilizing Ni(Cr)O solid solutions via strong Cr–O bonding, whereas Cr pairs and clusters favor subsurface migration and bulk aggregation, promoting nucleation of NiCr 2 O 4 and Cr 2 O 3 phases. These findings elucidate a size-dependent segregation mechanism linking Cr coordination environments to oxide phase evolution. This atomic-scale insight informs strategies to tailor oxide microstructures and enhance the high-temperature oxidation resistance of Ni–Cr alloys.

Chromium Segregation↗
DOE OSTI2024

Spectral scheme for atomic structure calculations in density functional theory

In this study, we present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial interpolation on a Chebyshev grid, with derivative operators approximated using the Chebyshev differentiation matrix, and integrations using Clenshaw-Curtis quadrature. We demonstrate the accuracy and efficiency of the scheme through spin-polarized and unpolarized calculations for representative atoms, while considering local, semilocal, and hybrid exchange-correlation functionals. In particular, we find that $\mathcal{O}$(200) grid points are sufficient to achieve an accuracy of 1 microhartree in the eigenvalues for optimized norm conserving Vanderbilt pseudopotentials spanning the periodic table from atomic number Ζ = 1 to 83.

74 ATOMIC AND MOLECULAR PHYSICS↗