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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
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DOE OSTI2020

Many-Body Level Statistics of Single-Particle Quantum Chaos

We consider a noninteracting many-fermion system populating levels of a unitary random matrix ensemble (equivalent to the q = 2 complex Sachdev-Ye-Kitaev model)—a generic model of single-particle quantum chaos. We study the corresponding many-particle level statistics by calculating the spectral form factor analytically using algebraic methods of random matrix theory, and match it with an exact numerical simulation. Despite the integrability of the theory, the many-body spectral rigidity is found to have a surprisingly rich landscape. In particular, we find a residual repulsion of distant many-body levels stemming from single-particle chaos, together with islands of level attraction. These results are encoded in an exponential ramp in the spectral form factor, which we show to be a universal feature of nonergodic many-fermion systems embedded in a chaotic medium.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Searches for light dark matter using condensed matter systems

Identifying the nature of dark matter (DM) has long been a pressing question for particle physics. In the face of ever-more-powerful exclusions and null results from large-exposure searches for TeV-scale DM interacting with nuclei, a significant amount of attention has shifted to lighter (sub-GeV) DM candidates. Direct detection of the light DM in our galaxy by observing DM scattering off a target system requires new approaches compared to prior searches. Lighter DM particles have less available kinetic energy, and achieving a kinematic match between DM and the target mandates the proper treatment of collective excitations in condensed matter systems, such as charged quasiparticles or phonons. In this context, the condensed matter physics of the target material is crucial, necessitating an interdisciplinary approach. In this review, we provide a self-contained introduction to direct detection of keV–GeV DM with condensed matter systems. We give a brief survey of DM models and basics of condensed matter, while the bulk of the review deals with the theoretical treatment of DM-nucleon and DM-electron interactions. Here, we also review recent experimental developments in detector technology, and conclude with an outlook for the field of sub-GeV DM detection over the next decade.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Partial support of the Condensed Matter and Materials Research Committee. Final progress report

The Condensed Matter and Materials Research Committee (CMMRC) is one of five standing committees of the National Academies’ Board on Physics and Astronomy (BPA) and is charged with assisting the BPA in achieving its goals—monitoring the health of physics and astronomy, identifying important new developments at the scientific forefronts, fostering interactions with other fields, strengthening connections to technology, facilitating effective service to the nation, and enhancing education in physics. CMMRC carries out its functions in several ways – providing expert advice to the BPA in monitoring the health of condensed matter and materials research and providing perspective on issues that arise in those fields; assisting other National Academies’ boards in developing proposals and initiating studies that impact these fields; providing long-term stewardship of National Academies reports that it has played a role in initiating and that are of importance to the condensed matter and materials research communities, and providing a means for dialog with federal agencies on these and related fields.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A multiscale cohesive law for carbon fiber networks

Better predictive models of mechanical failure in low-weight heat shield composites would aid material certification for missions with aggressive atmospheric entry conditions. In this study, we develop such a model for the rapid engineering analysis of the failure limits of phenolic impregnated carbon ablator (PICA) - a leading heat shield material whose structural component is a carbon fiber network. We hypothesize inelastic deformation failure mechanisms and model their behavior using molecular dynamics simulations to calculate the binding energy. We then upscale this binding energy to the macroscale using a renormalization argument. The approach delivers insightful and reasonably accurate macroscale predictions that compare favorably to experiments. In application, the model is validated for a particular variety of PICA by comparison to experiment and would then be used to study design scenarios in different entry conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Orbital Angular Momentum of Magnons in Collinear Magnets

We study the orbital angular momentum of magnons for collinear ferromagnet (FM) and antiferromagnetic (AF) systems with nontrivial networks of exchange interactions. The orbital angular momentum of magnons for AF and FM zigzag and honeycomb lattices becomes nonzero when the lattice contains two inequivalent sites and is largest at the avoided-crossing points or extremum of the frequency bands. Hence, the arrangement of exchange interactions may play a more important role at producing the orbital angular momentum of magnons than the spin-orbit coupling energy and the resulting noncollinear arrangement of spins.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

First-Principles Phonon Quasiparticle Theory Applied to a Strongly Anharmonic Halide Perovskite

Understanding and predicting lattice dynamics in strongly anharmonic crystals is one of the long-standing challenges in condensed matter physics. Here we propose a first-principles method that gives accurate quasiparticle (QP) peaks of the phonon spectrum with strong anharmonic broadening. On top of the conventional first-order self-consistent phonon (SC1) dynamical matrix, the proposed method incorporates frequency renormalization effects by the bubble self-energy within the QP approximation. We apply the developed methodology to the strongly anharmonic α-CsPbBr 3 that displays phonon instability within the harmonic approximation in the whole Brillouin zone. While the SC1 theory significantly underestimates the cubic-to-tetragonal phase transition temperature (T c ) by more than 50%, we show that our approach yields T c = 404–423 K, in excellent agreement with the experimental value of 403 K. Furthermore, we also demonstrate that an accurate determination of QP peaks is paramount for quantitative prediction and elucidation of phonon linewidth.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Active learning approach to simulations of strongly correlated matter with the ghost Gutzwiller approximation

Quantum embedding (QE) methods such as the ghost Gutzwiller approximation (gGA) offer a powerful approach to simulating strongly correlated systems, but come with the computational bottleneck of computing the ground state of an auxiliary embedding Hamiltonian (EH) iteratively. In this work, we introduce an active learning (AL) framework integrated within the gGA to address this challenge. The methodology is applied to the single-band Hubbard model and results in a significant reduction in the number of instances where the EH must be solved. Through a principal component analysis (PCA), we find that the EH parameters form a low-dimensional structure that is largely independent of the geometric specifics of the systems, especially in the strongly correlated regime. Our AL strategy enables us to discover this low-dimensionality structure on the fly, while leveraging it for reducing the computational cost of gGA, laying the groundwork for more efficient simulations of complex strongly correlated materials. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2021

Stochastic Kinetics of Nanocatalytic Systems

Catalytic reaction events occurring on the surface of a nanoparticle constitute a complex stochastic process. Although advances in modern single-molecule experiments enable direct measurements of individual catalytic turnover events occurring on a segment of a single nanoparticle, we do not yet know how to measure the number of catalytic sites in each segment or how the catalytic turnover counting statistics and the catalytic turnover time distribution are related to the microscopic dynamics of catalytic reactions. Here, we address these issues by presenting a stochastic kinetics for nanoparticle catalytic systems. We propose a new experimental measure of the number of catalytic sites in terms of the mean and variance of the catalytic event count. By considering three types of nanocatalytic systems, we investigate how the mean, the variance, and the distribution of the catalytic turnover time depend on the catalytic reaction dynamics, the heterogeneity of catalytic activity, and communication among catalytic sites. This work enables accurate quantitative analyses of single-molecule experiments for nanocatalytic systems and enzymes with multiple catalytic sites.

Statistical Physics↗
DOE OSTI2021

Chiral Anomaly in Interacting Condensed Matter Systems

The chiral anomaly is a fundamental quantum mechanical phenomenon which is of great importance to both particle physics and condensed matter physics alike. In the context of QED, it manifests as the breaking of chiral symmetry in the presence of electromagnetic fields. It is also known that anomalous chiral symmetry breaking can occur through interactions alone, as is the case for interacting one-dimensional systems. In this Letter, we investigate the interplay between these two modes of anomalous chiral symmetry breaking in the context of interacting Weyl semimetals. Using Fujikawa’s path integral method, we show that the chiral charge continuity equation is modified by the presence of interactions which can be viewed as including the effect of the electric and magnetic fields generated by the interacting quantum matter. This can be understood further using dimensional reduction and a Luttinger liquid description of the lowest Landau level. These effects manifest themselves in the nonlinear response of the system. In particular, we find an interaction-dependent density response due to a change in the magnetic field as well as a contribution to the nonequilibrium and inhomogeneous anomalous Hall response while preserving its equilibrium value.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Complex Structure of Molten FLiBe (2 Li F – Be F 2 ) Examined by Experimental Neutron Scattering, X-Ray Scattering, and Deep-Neural-Network Based Molecular Dynamics

The use of molten salts as coolants, fuels, and tritium breeding blankets in the next generation of fission and fusion nuclear reactors benefits from furthering the characterization of the molecular structure of molten halide salts, paving the way to predictive capability of the chemical and thermophysical properties of molten salts. Due to its neutronic, chemical, and thermochemical properties, 2 Li F - Be F 2 is a candidate molten salt for several fusion- and fission-reactor designs. We performed neutron and x-ray total-scattering measurements to determine the atomic structure of liquid 2 Li F - Be F 2 . We also performed and neural-network molecular-dynamics simulations to predict the structure obtained by neutron- and x-ray-diffraction experiments. The use of machine learning provides improvements to the efficiency in predicting the structure at a longer length scales than is achievable with simulations at significantly lower computational expense while retaining near accuracy. We found that the NNMD simulations accurately predicted the Be F 4 2 − oligomer formations seen in the experimental first-structure-factor peak. Our combination of high-resolution measurements with large-scale molecular dynamics provided an avenue to explore and experimentally verify the intermediate-range ordering beyond the first-nearest neighbor that has posed too many experimental and computational challenges in previous works. With a deeper understanding of the salt structure and ion ordering, the evolution of salt chemistry over the lifetime of a reactor can be better predicted, which is crucial to the licensing and operation of advanced fission and fusion reactors that employ molten salts. To this end, this work will serve as a reference for future studies of salt structure and macroscopic properties with and without the addition of solutes. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Revealing the two-dimensional electronic structure and anisotropic superconductivity in a natural van der Waals superlattice (PbSe) 1.14 NbSe 2

Van der Waals superlattices are important for tailoring the electronic structures and properties of layered materials. Here we report the superconducting properties and electronic structure of a natural van der Waals superlattice (PbSe) 1.14 NbSe 2 . Anisotropic superconductivity with a transition temperature T c = 5.6 ± 0.1 K, which is higher than monolayer NbSe 2 , is revealed by transport measurements on high-quality samples. Angle-resolved photoemission spectroscopy (ARPES) measurements reveal the two-dimensional electronic structure and a charge transfer of 0.43 electrons per NbSe 2 unit cell from the blocking PbSe layer. In addition, polarization-dependent ARPES measurements reveal a significant circular dichroism with opposite contrast at K and K' valleys, suggesting a significant spin-orbital coupling and distinct orbital angular momentum. In conclusion, our work suggests natural van der Waals superlattice as an effective pathway for achieving intriguing properties distinct from both the bulk and monolayer samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Strain and ligand effects in Pt-Ni alloys studied by valence-to-core X-ray emission spectroscopy

Experimental detection of the Pt 5d densities of states in the valence band is conducted on a series of Pt-Ni alloys by high energy resolution valence-to-core X-ray emission spectroscopy (VTC-XES) at the Pt L 3 -edge. VTC-XES measurements reveal that the Pt d-band centroid shifts away from the Fermi level upon dilution, accompanied by concentration-dependent Pt d-band width. The competition between the strain effect and ligand effect is observed experimentally for the first time. It is found that the d-band widths in Pt 3 Ni and PtNi are broader than that of Pt metal due to compressive strain which overcompensates the effect of dilution, while it is narrower in PtNi 3 where the ligand effect dominates. VTC-XES is demonstrated to be a powerful tool to study the Pt d-band contribution to the valence band of Pt-based bimetallic. The implication for the enhanced activity of Pt-Ni catalysts in oxygen reduction reaction is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Combining molecular beam epitaxy and low-energy electron microscopy with in situ magnetic susceptibility measurements within an integrated ultrahigh vacuum system

Quantum two-dimensional materials, including ultrathin superconducting films, are of great current research interest. These films are typically fabricated under ultra-high vacuum (UHV) conditions and are sensitive to the environment—prone to oxidation and contamination when exposed to the atmosphere. This hampers the study of their intrinsic properties by standard ex situ techniques. Here, we present a variable-temperature mutual inductance probe system integrated under UHV with molecular beam epitaxy (MBE) synthesis and low-energy electron microscopy, enabling nondestructive in situ characterization of superconducting thin films. The system employs a reflection-type configuration and reaches a low temperature (∼4 K) using a high-cooling-power, vibration-isolated cryocooler. In conclusion, we demonstrate the system performance by measuring the superconducting critical temperature in a copper-oxide thin film.

2D materials↗
DOE OSTI2025

Surface deposition of nanometer scale carbon structures on Bi 2 Sr 2 CaCu 2 O 8+δ using a low-cost scanning electron microscope

In this work, we investigate optically active nanostructures on Bi 2 Sr 2 CaCu 2 O 8+δ (BSCCO). The nanostructures are constructed from carbon nanocrystals formed using the electron beam of a scanning electron microscope to locally decompose residual hydrocarbons at the BSCCO surface. Atomic force microscopy is used to characterize the dimensions of these structures as a function of beam exposure time. This technique has been used to induce localized intercalation to form carbon nanoparticles up to tens of nanometers into a variety of 2D materials. Cross-sectional scanning transmission electron microscopy in BSCCO shows the presence of these carbon deposits on the surface, but there is no evidence they penetrate into the BSCCO substrate. Therefore, this technique is not suitable for localized intercalation in BSCCO, and it does have promise as a cost-effective approach to pattern nanometer scale etch stops.

2D materials↗
DOE OSTI2023

Magnetic and singlet phases in the three-dimensional periodic Anderson Model

Heavy-fermion materials are compounds in which localized f orbitals hybridize with delocalized d ones, leading to quasiparticles with large renormalized masses. The presence of strongly correlated f electrons at the Fermi level may also lead to long-range order, such as magnetism, or unconventional superconductivity. From a theoretical point of view, the “standard model” for heavy-fermion compounds is the periodic Anderson model (PAM). Despite being extensively scrutinized, its thermodynamic properties in three-dimensional (3D) lattices have not been carefully addressed by unbiased methodologies. Here we investigate the 3D PAM employing state-of-the-art finite-temperature auxiliary-field quantum Monte Carlo simulations. Furthermore, we present the behavior of the kinetic energy, the entropy, the specific heat, and the double occupancy as functions of the temperature and the hybridization strength. From these quantities, and by the analysis of the spin-spin correlation functions, we investigate the occurrence of magnetic phase transitions at finite temperatures, and we determine the phase diagram of the model, including the behavior of the Néel temperature as a function of the external parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Embracing disorder in quantum materials design

Many of the most exciting materials discoveries in fundamental condensed matter physics are made in systems hosting some degree of intrinsic disorder. While disorder has historically been regarded as something to be avoided in materials design, it is often of central importance to correlated and quantum materials. This is largely driven by the conceptual and theoretical ease to handle, predict, and understand highly uniform systems that exhibit complex interactions, symmetries, and band structures. In this Perspective, we highlight how flipping this paradigm has enabled exciting possibilities in the emerging field of high entropy materials, focusing primarily on high entropy oxide and chalcogenide quantum materials. These materials host high levels of cation or anion compositional disorder while maintaining unexpectedly uniform single crystal lattices. The diversity of atomic scale interactions of spin, charge, orbital, and lattice degrees of freedom are found to emerge into coherent properties on much larger length scales. Thus, altering the variance and magnitudes of the atomic scale properties through elemental selection can open new routes to tune global correlated phases, such as magnetism, metal–insulator transitions, ferroelectricity, and even emergent topological responses. The strategy of embracing disorder in this way provides a much broader pallet from which functional states can be designed for next-generation microelectronic and quantum information systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Embracing Disorder in Quantum Materials Design

Many of the most exciting materials discoveries in fundamental condensed matter physics are made in systems hosting some degree of intrinsic disorder. While disorder has historically been regarded as something to be avoided in materials design, it is often of central importance to correlated and quantum materials. This is largely driven by the conceptual and theoretical ease to handle, predict, and understand highly uniform systems that exhibit complex interactions, symmetries, and band structures. In this Perspective, we highlight how flipping this paradigm has enabled exciting possibilities in the emerging field of high entropy materials, focusing primarily on high entropy oxide and chalcogenide quantum materials. These materials host high levels of cation or anion compositional disorder while maintaining unexpectedly uniform single crystal lattices. The diversity of atomic scale interactions of spin, charge, orbital, and lattice degrees of freedom are found to emerge into coherent properties on much larger length scales. Thus, altering the variance and magnitudes of the atomic scale properties through elemental selection can open new routes to tune global correlated phases, such as magnetism, metal–insulator transitions, ferroelectricity, and even emergent topological responses. The strategy of embracing disorder in this way provides a much broader pallet from which functional states can be designed for next-generation microelectronic and quantum information systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗