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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Symmetry relation database and its application to ferroelectric materials discovery

To investigate the displacive phase transition at the atomic scale, we have implemented a numerical algorithm to automate the detection of the symmetry relations between any two candidate crystal structures. Using this algorithm, here we systematically screen all possible polar–nonpolar structure pairs from the Materials Project database and establish a library of ~4500 pairs that can be connected through a continuous phase transition with small atomic displacements. From this database, we identify several new ferroelectric materials. In addition, the database may also be used in other areas, such as material structure prediction and new materials discovery.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Cornering relative symmetry theories

The symmetry data of a 𝑑-dimensional quantum field theory (QFT) can often be captured in terms of a higher-dimensional symmetry topological field theory. In top-down (i.e., stringy) realizations of this structure, the QFT in question is localized in a higher-dimensional bulk. In many cases of interest, however, the associated (𝑑+1)-dimensional bulk is not fully gapped and one must instead consider a filtration of theories to reach a gapped bulk in 𝐷 =𝑑 + 𝑚 dimensions. Overall, this leads us to a nested structure of relative symmetry theories which descend to coupled edge modes, with the original QFT degrees of freedom localized at a corner of this 𝐷-dimensional bulk system. We present a bottom-up characterization of this structure and also show how it naturally arises in a number of string-based constructions of QFTs with both finite and continuous symmetries.

M-theory↗
DOE OSTI2022

Rotational symmetry relation for efficient response function generation in the coarse mesh transport method COMET

The coarse mesh transport code COMET is a continuous energy hybrid stochastic-deterministic neutronics solver with high fidelity and formidable computation speed in solving reactor core problems. Its method is based on the incident flux expansion theory. In this work, we take advantage of the local geometric symmetry in many reactor cores lattices (e.g., fuel lattices and reflector blocks) to develop relations among the flux response expansion coefficients for symmetric surfaces to further improve the computational efficiency of the COMET response function generation tool (method). This is done by a rigorous derivation of the transformation matrices for the angular and spatial expansion moments resulting from a rotation of a coarse mesh by an arbitrary angle. The relations for the response coefficients for the symmetric surfaces can be then written as the Kronecker product of those transformation matrices. The method is implemented into COMET and tested on two advanced high temperature reactor (AHTR) full-length single assembly benchmark problems. The COMET results using the response function library based on the symmetry relations were compared to those using the library directly generated by continuous energy Monte Carlo for all surfaces. It was found that the eigenvalues and stripe-wise fission densities using the two libraries are in statistical agreement as expected. This indicates that the new method maintains the high fidelity of the original COMET method while improving the computational efficiency in the response function generation by 270% to 400%, depending on the local geometric symmetry. This method also reduces the size of the response function library by the same magnitude (270% to 400%). (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Why the electron chooses one of two symmetry-related paths in the type II bacterial photosynthetic reaction centers

A series of electron and proton transfer reactions are carried out in photosynthetic reaction centers that convert the energy of light into high energy reduced products and add to the proton gradient. All photosynthetic reaction centers (photosystems I, II, and different bacterial reaction centers (bRCs)) have their charge separating cofactors arranged with two, c 2 -symmetric paths from a primary donor to a terminal acceptor. In Type II reaction centers (PSII and bRCs), electrons utilize only one active branch. In bRCs the electron transfer occurs in the A branch from the excited state of the bacteriochlorophyll (BChl) dimer P 860 through BChl A , bacteriopheophytin A (BPh A ), to ubiquinone Q A , and then to the B-branch Q B . B-branch BChl B and BPh B do not participate. A similar path is found in PSII. These proteins challenge our understanding of how proteins can turn on or turn off the activity of bound ligands. The shift of the electrochemical midpoint potential (E m ) of each cofactor by the protein environment is calculated using continuum electrostatics within the Multi-Conformation Continuum Electrostatic (MCCE) program. In bRCs from Rhodobacter sphaeroides, the electrostatic potentials favor reduction of the active branch cofactors. The residues that contribute to a more positive potential on the A branch are identified. These are often distant from the cofactors. The large difference of the potential at the competing BChls may direct the electron transfer to the A branch. Residues TyrM210 and PheL181 are at symmetrical positions on the A and B branches, near P 860 , between BChl A and BChl B . Mutated bRCs, that swap the Tyr and Phe (YF mutant), have been shown to support some electron transfer to the B-branch cofactors. Here, the calculated E m s with the YF swap show more positive B-branch potentials, which help explain why there is now electron transfer along the B branch.

Bacterial Reaction Center↗
DOE OSTI2022

Ellipsometry: dielectric functions of anisotropic crystals and symmetry

The optical functions of anisotropic materials can be determined using generalized ellipsometry, which can measure the cross-polarization coefficients (CPs) of the sample surface reflections. These CPs have several symmetry relations with respect to the symmetry of the crystal. This paper explores the symmetry relations of these CPs for uniaxial, orthorhombic, and monoclinic crystals and the requirements for generalized ellipsometry. Several ellipsometry measurement configurations are examined, including the requirements for the accurate measurements of the dielectric functions of anisotropic crystals.

Jellison, Gerald E.↗
DOE OSTI2025

The influence of kinematics of deformation on polycrystalline halite dynamic recrystallization: Full-field simulation of simple shear versus pure shear

Rock salt, composed mainly of halite, flows viscoplastically over a wide range of geological conditions, strongly impacting the dynamic evolution of sedimentary basins and orogens. Understanding how dislocation creep, which involves dislocation glide, intracrystalline recovery and dynamic recrystallization, influences the microstructure and rheology of halite under various deformation kinematics and temperatures is crucial for enhancing knowledge of salt flow dynamics. Here, this study employs a full-field numerical simulation method to compare the viscoplastic deformation of polycrystalline halite under simple shear and pure shear conditions up to a natural strain of ε = 1.5 at temperatures ranging from 100 °C to 300 °C. The results are presented in terms of crystallographic preferred orientation (CPO), grain shape preferred orientation (SPO), subgrain boundary direction, grain size and strain rate distribution. The results indicate that the crystallographic anisotropy of individual halite crystals is transferred to the polycrystalline scale, resulting in strain localization, particularly in simple shear simulations. The kinematics of deformation affect the evolution and distribution of high strain-rate bands, determining the direction of intragranular substructures and the morphology of strain-induced grain boundaries, with minimal impact on grain size. The intensity of grain boundary migration increases with temperature, significantly influencing grain morphology and size, thereby obscuring strain localization, while having little effect on CPOs. At low strain (ε < 1.0), CPOs relative to both the maximum shortening direction and the grain SPO are similar regardless of the deformation kinematics. At high strain (ε > 1.0), simple shear CPOs exhibit three stronger {100} maxima with a monoclinic symmetry relative to the grain SPO compared to the six {100} maxima with an orthotropic symmetry relative to the grain SPO generated under pure shear. Therefore, microstructures and CPOs can serve as indicators of the strain path in polycrystalline halite under various conditions, aiding in determining the shear sense and elucidating the deformation kinematics of salt structures.

58 GEOSCIENCES↗
DOE OSTI2023

Photon rings around warped black holes

Abstract The black hole photon ring is a prime target for upcoming space-based VLBI missions seeking to image the fine structure of astrophysical black holes. The classical Lyapunov exponents of the corresponding nearly bound null geodesics control the quasinormal ringing of a perturbed black hole as it settles back down to equilibrium, and they admit a holographic interpretation in terms of quantum Ruelle resonances of the microstate dual to the Kerr black hole. Recent work has identified a number of emergent symmetries related to the intricate self-similar structure of the photon ring. Here, we explore this web of interrelated phenomena in an exactly soluble example that arises as an approximation to the near-extremal Kerr black hole. The self-dual warped AdS 3 geometry has a photon ring as well as S L ( 2 , R ) isometries and an exactly calculable quasinormal mode (QNM) spectrum. We show explicitly that the geometric optics approximation reproduces the eikonal limit of the exact scalar QNM spectrum, as well as the approximate ‘near-ring’ wavefunctions. The S L ( 2 , R ) isometries are directly related to the emergent conformal symmetry of the photon ring in black hole images but are distinct from a recently discussed conformal symmetry of the eikonal QNM spectrum. The equivalence of the classical QNM spectrum—and thus the photon ring—to the quantum Ruelle resonances in the context of a spacetime with a putative holographic dual suggests that the photon ring of a warped black hole is indeed part of the black hole hologram.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Foundations of magnetohydrodynamics

In this tutorial, a derivation of magnetohydrodynamics (MHD) valid beyond the usual ideal gas approximation is presented. Non-equilibrium thermodynamics is used to obtain conservation equations and linear constitutive relations. When coupled with Maxwell's equations, this provides closed fluid equations in terms of material properties of the plasma, described by the equation of state and transport coefficients. These properties are connected to microscopic dynamics using the Irving–Kirkwood procedure and Green–Kubo relations. Symmetry arguments and the Onsager–Casimir relations allow one to vastly simplify the number of independent coefficients. Importantly, expressions for current density, heat flux, and stress (conventionally Ohm's law, Fourier's law, and Newton's law) take different forms in systems with a non-ideal equation of state. The traditional form of the MHD equations, which is usually obtained from a Chapman–Enskog solution of the Boltzmann equation, corresponds to the ideal gas limit of the general equations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Final Technical Report for U.S.-Japan Hadronic Physics Exchange Program for Studies of Hadron Structure and QCD

Nuclear physics explores the fundamental properties of matter -- how protons and neutrons emerge as quantum systems of elementary particles, how they form the atomic nuclei, and how they give rise to the wide variety of phenomena and applications at biological, technical, and astronomical scales. It is a global scientific effort centered around large-scale experimental user facilities (particle accelerators and detectors), advanced theoretical methods and concepts, and computational techniques and resources. Exchange of knowledge and ideas, scientific collaboration, and workforce development on a global scale are essential for the future of the field. The nuclear physics program envisaged in the 2023 DOE/NSF NSAC Long-Range Plan and pursued at the U.S. National Labs has strong synergies with programs at other facilities worldwide and will realize significant benefits from international collaboration. Nuclear physics is also recognized for promoting international cooperation in the broadest sense through joint construction and operation of experimental equipment, personal contacts between scientists, and education and training. The U.S.-Japan Hadronic Physics Exchange Program (USJPHE) supported collaborative scientific research in hadronic physics and quantum chromodynamics. USJHPE focused on subject areas related to the programs at current and future experimental facilities in the U.S.\ and Japan and supported both experimental and theoretical studies. USJHPE particularly aimed to realize synergies between the hadronic physics programs at Jefferson Lab 12 GeV and J-PARC resulting from the complementarity of electromagnetic and hadronic probes in the multi-GeV energy range. Subject areas of common interest included the quark-gluon structure of hadrons and nuclei, meson and baryon spectroscopy, strangeness and hypernuclear physics, and other related topics. USJHPE also supported research in hadronic physics and nuclear-physics-enabled tests of fundamental symmetries related to the programs at Brookhaven National Lab, Fermilab, KEK, Spring-8, and university-based facilities in the U.S. and Japan. USJHPE especially promoted collaboration between the U.S. and Japanese nuclear physics communities in developing the physics program and instrumentation for the future Electron-Ion Collider. USJHPE was intended to provide travel grants to U.S.-based scientists (primary institutional affiliation with a U.S.\ university, national laboratory, or other research center) to visit Japanese institutions and conduct collaborative research there. The program supported senior researchers, postdoctoral fellows, and students. Continuing the setup of the preceding grant period, J-PARC served as the Japanese “hub” for U.S. physicists for short- and long-term visits, and JLab served as the corresponding U.S. “hub”. The program was officially managed through the U. of Connecticut in Storrs, CT. Support for Japanese physicists visiting the U.S. was provided through funds from Japanese funding agencies. The USJHPE program promoted the scientific exchange and the collaborative spirit in hadronic physics between the two countries.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Nonreciprocal Thermal Emitters Using Metasurfaces with Multiple Diffraction Channels

The emissivity and absorptivity of nonreciprocal thermal emitters are not constrained by the well-known Kirchhoff law of thermal radiation, which usually serves as the theoretical basis to characterize thermal properties. When thermal emitters are nondiffracting, which is the case in previous studies of nonreciprocal thermal emitters, the angular distribution of emissivity and absorptivity is mirror symmetric with respect to the normal direction, and the nonreciprocal effect is confined to a relatively narrow angular range. In this work, we consider nonreciprocal thermal emitters that can simultaneously couple to multiple diffraction channels. We show that the symmetry relation between absorptivity and emissivity can be broken in such multichannel emitters. The angular range in which the nonreciprocal effect is strong can also be significantly broadened. Such multichannel emitters can operate as one-way energy splitters. Our work significantly broadens the flexibility of thermal-radiation control in nonreciprocal thermal-emitter design.

42 ENGINEERING↗
DOE OSTI2024

“Quantum Geometric Nesting” and Solvable Model Flat-Band Systems

We introduce the concept of “quantum geometric nesting” (QGN) to characterize the idealized ordering tendencies of certain flat-band systems implicit in the geometric structure of the flat-band subspace. Perfect QGN implies the existence of an infinite class of local interactions that can be explicitly constructed and give rise to solvable ground states with various forms of possible fermion bilinear order, including flavor ferromagnetism, density waves, and superconductivity. For the ideal Hamiltonians constructed in this way, we show that certain aspects of the low-energy spectrum can also be exactly computed including, in the superconducting case, the phase stiffness. Examples of perfect QGN include flat bands with certain symmetries (e.g., chiral or time reversal) and non-symmetry-related cases exemplified with an engineered model for pair-density wave. Extending this approach, we obtain exact superconducting ground states with nontrivial pairing symmetry. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

QSpace - An open-source tensor library for Abelian and non-Abelian symmetries

This is the documentation for the tensor library QSpace (v4.0), a toolbox to exploit ‘quan tum symmetry spaces’ in tensor network states in the quantum many-body context. QSpace permits arbitrary combinations of symmetries including the abelian symmetries $\mathbb{Z}_n$ and U(1), as well as all non-abelian symmetries based on the semisimple classical Lie algebras: A n , B n , C n , and D n , or respectively, the special unitary group SU(n), the odd orthogonal group SO(2n+1), the symplectic group Sp(2n), and the even orthogonal group SO(2n). The code (C++ embedded via the MEX interface into Matlab) is available open source as of QSpace v4.0 on bitbucket under the Apache 2.0 license. QSpace is designed as a bottom-up approach for non-abelian symmetries. It starts from the defining representation and the respective Lie algebra. By explicitly comput ing and tabulating generalized Clebsch-Gordan coefficient tensors, QSpace is versatile in the type of operations that it can perform across all symmetries. At the level of an ap plication, much of the symmetry-related details are hidden within the QSpace C++ core libraries. Hence when developing tensor network algorithms with QSpace, these can be coded (nearly) as if there are no symmetries at all, despite being able to fully exploit general non-abelian symmetries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

The Symmetry Energy: Current Status of Ab Initio Predictions vs. Empirical Constraints

Infinite nuclear matter is a suitable laboratory to learn about nuclear forces in many-body systems. In particular, modern theoretical predictions of neutron-rich matter are timely because of recent and planned experiments aimed at constraining the equation of state of isospin-asymmetric matter. For these reasons, we have taken a broad look at the equation of state of neutron-rich matter and the closely related symmetry energy, which is the focal point of this article. Its density dependence is of paramount importance for a number of nuclear and astrophysical systems, ranging from neutron skins to the structure of neutron stars. We review and discuss ab initio predictions in relation to recent empirical constraints. We emphasize and demonstrate that free-space nucleon–nucleon data pose stringent constraints on the density dependence of the neutron matter equation of state, which essentially determines the slope of the symmetry energy at saturation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Two-Dimensional Ferroelectric Altermagnets: From Model to Material Realization

Multiferroic altermagnets offer new opportunities for magnetoelectric coupling and electrically tunable spintronics. However, due to intrinsic symmetry conflicts between altermagnetism and ferroelectricity, achieving their coexistence, known as ferroelectric altermagnets (FEAM), remains an outstanding challenge, especially in two-dimensional (2D) systems. Here, we propose a universal, symmetry-based design principle for 2D FEAM, supported by tight-binding models and first-principles calculations. We show that lattice distortions can break spin equivalence and introduce the necessary rotation-related symmetry, enabling altermagnetism with electrically reversible spin splitting. Guided by this framework, we identify a family of 2D vanadium oxyhalides and sulfide halides as promising FEAM candidates. In these compounds, pseudo Jahn-Teller distortions and Peierls-like dimerization cooperatively establish the required symmetry conditions. Here, we further propose the magneto-optical Kerr effect as an experimental probe to confirm FEAM and its electric spin reversal. Furthermore, our findings provide a practical framework for 2D FEAM and advancing electrically controlled spintronic devices.

2D materials↗
DOE OSTI2020

Detection of uncompensated magnetization at the interface of an epitaxial antiferromagnetic insulator

We have probed directly the temperature and magnetic field dependence of pinned uncompensated magnetization at the interface of antiferromagnetic FeF 2 with Cu, using FeF 2 -Cu-Co spin valves. Electrons polarized by the Co layer are scattered by the pinned uncompensated moments at the FeF 2 -Cu interface giving rise to giant magnetoresistance. We determined the direction and magnitude of the pinned uncompensated magnetization at different magnetic fields and temperatures using the angular dependencies of resistance. The strong FeF 2 anisotropy pins the uncompensated magnetization along the easy axis independent of the cooling field orientation. Most interestingly, magnetic fields as high as 90 kOe cannot break the pinning at the FeF 2 -Cu interface. This proves that the pinned interfacial magnetization is strongly coupled to the antiferromagnetic order inside the bulk FeF 2 layer. Studies as a function of FeF2 crystalline orientation show that uncompensated spins are only detected in a spin valve with (110) crystal orientation, but not in valves containing FeF 2 (100) and FeF 2 (001). This observation is in agreement with symmetry-related considerations which predict the equilibrium boundary magnetization for the FeF 2 (110) layer.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Spontaneous Symmetry–Breaking of Nonequilibrium Steady–States Caused by Nonlinear Electrical Transport

Negative differential resistance (NDR) in certain materials has been attributed to spontaneous emergence of symmetry-breaking electrical current density localization from a previously homogeneous distribution, which is postulated to occur due to the nonequilibrium thermodynamic force of minimization of entropy production. However, this phenomenon has not been quantitatively predicted based on intrinsic material properties and an applied electrical stimulus. Herein an instability criterion is derived for localization of current density and temperature from a thermal fluctuation in a parallel conductor model of a thin film that is subject to Newton's law of cooling. The conditions for steady–state electro-thermal localization is predicted, verifying a decrease in entropy production upon localization. Electro-thermal localization accompanied by a decrease of entropy production is confirmed in a multiphysics simulation of current flow in a thin film. The instability criterion predicts conditions for spontaneous current density localization, relating symmetry breaking fundamentally to dynamical instability via Local Activity theory.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The Anisotropic Adsorption of De Novo Allosteric Two‐Component Protein Fibers on Mica Surfaces

Protein adsorption at solid–liquid interfaces underlies many biomedical and materials applications, yet the mechanisms governing adsorption of proteins and their assemblies remain poorly understood. Here we investigate de novo–designed proteins that self-assemble into three fibrillar morphologies — small (S), large (L), and helical (H)—on muscovite mica. S-fibers are metastable, forming first but diminishing as L- and H-fibers develop and deposit. Adsorption of both fibers and monomers depends on fiber morphology and solvent environment, which is modulated by the substrate. The anisotropic surface features of the fiber types—long axis of S- and L-fibers and helical grooves of H-fibers—correlate with specific crystallographic directions on mica (001). S- and L-fibers align along the unique lattice axis, while the substrate-facing groove of H-fibers preferentially aligns along the remaining symmetry-related directions. Increasing potassium chloride (KCl) concentrations to molar levels alters adsorption, decreasing monomer coverage relative to fibers. These observations, interpreted through the effect of interfacial interface, indicate that ion-mediated modulation of hydration layers governs electrostatic interactions and alignment. This study reveals how coupling between protein topography, substrate crystallography, and hydration structure dictates selective adsorption and orientation of protein assemblies, offering insights for rational biomolecular material design.

AFM↗
DOE OSTI2020

Variable-density effects in incompressible non-buoyant shear-driven turbulent mixing layers

The asymmetries that arise when a mixing layer involves two miscible fluids of differing densities are investigated using incompressible (low-speed) direct numerical simulations. The simulations are performed in the temporal configuration with very large domain sizes, to allow the mixing layers to reach prolonged states of fully turbulent self-similar growth. Imposing a mean density variation breaks the mean symmetry relative to the classical single-fluid temporal mixing layer problem. Unlike prior variable-density mixing layer simulations in which the streams are composed of the same fluids with dissimilar thermodynamic properties, the density variations are presently due to compositional differences between the fluid streams, leading to different mixing dynamics. Variable-density (non-Boussinesq) effects introduce strong asymmetries in the flow statistics that can be explained by the strongest turbulence increasingly migrating to the lighter fluid side as free-stream density difference increases. Interface thickness growth rates also reduce, with some thickness definitions particularly sensitive to the corresponding changes in alignment between density and streamwise velocity profiles. Additional asymmetries in the sense of statistical distributions of densities at a given position within the mixing layer reveal that fine scales of turbulence are preferentially sustained in lighter fluid, which also is where fastest mixing occurs. These effects influence statistics involving density fluctuations, which have important implications for mixing and more complicated phenomena that are sensitive to the mixing dynamics, such as combustion.

42 ENGINEERING↗