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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Existence of a flat band in highly correlated metal BaCo 2 P 2

We report on the observation of a flat band situated at the Fermi level E F along with the structural, electrical transport, and magnetic properties of BaCo 2 P 2 that crystallizes in the ThCr 2 Si 2 -type body-center tetragonal structure. This compound has the largest inter-layer pnictide (Pn) distance d Pn–Pn as well as the largest c/a ratio among all the known ACo 2 Pn 2 (A = alkaline earth metal) compounds, where a and c are the tetragonal lattice parameters. Hence, the magnetic and electronic properties of this compound are expected to have a quasi-two-dimensional character. Despite the evidence of the presence of sizable magnetic interactions, magnetic susceptibility χ(T) of BaCo 2 P 2 does not show magnetic ordering down to 1.8 K. The material shows good metallic conduction with a large residual resistivity ratio ρ 300 K /ρ 1.8 K ≈ 70 and a Fermi liquid behavior at low temperature. Kadowaki–Woods ratio R KW of BaCo 2 P 2 suggests the presence of sizable electronic correlations within this system. Additionally, a large many-body enhancement of 2.3 of the experimental density of states D γ (E F ) over the band-structure D band (E F ) is inferred to arise from sizable electron-electron and/or electron-phonon interactions leading to a substantial deviation from the free-electron behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Interplay between aging and rejuvenation in spin glasses

Aging in a single-crystal spin glass (Cu 0.92 ⁢Mn 0.08 ) has been measured using ac susceptibility techniques over a temperature range of 0.3–0.8𝑇 𝑔 . In these studies, traditional aging experiments (or “quench” aging protocols) are compared to aging curves constructed from finite-cooling-rate curves. By comparing the growth rates of spin glass order between the two types of aging curves, it is determined that quantitative comparisons between protocols that are taken by quenching and protocols using a finite cooling rate are not possible without a deeper understanding of the interplay between aging and rejuvenation. Finally, we then demonstrate that the data presented indicate that rejuvenation, rather than cumulative aging, is the cause of the discrepancies between the two growth rates.

dynamical phase transitions↗
DOE OSTI2025

Observation of band splitting and magnetically induced band structure reconstruction in TbTi 3 ⁢Bi 4

The magnetic kagome materials are a promising platform to study the interplay between magnetism, topology, and correlated electronic phenomena. Among these materials, the 𝑅⁢Ti 3 ⁢Bi 4 family received a great deal of attention recently because of its chemical versatility and wide range of magnetic properties. Here, we use angle-resolved photoemission spectroscopy measurements and density functional theory calculations to investigate the electronic structure of TbTi 3 ⁢Bi 4 in paramagnetic and antiferromagnetic phases. Our experimental results show the presence of unidirectional band splitting of unknown nature in both phases. In addition, we observed a complex reconstruction of the band structure in the antiferromagnetic phase. Furthermore, some aspects of this reconstruction are consistent with effects of additional periodicity introduced by the magnetic ordering vector, while the nature of several other features remains unknown.

Angle-resolved photoemission spectroscopy↗
DOE OSTI2026

One-dimensional neutron diffraction from layered graphite: Reciprocal space structure and grating behavior

In this work we report observations of one-dimensional neutron diffraction from highly oriented pyrolytic graphite (HOPG), where the scattering angle varies continuously with incident angle following classical grating-like behavior. The 2D polycrystalline structure of HOPG—with highly aligned layers along the 𝑐 axis but random in-plane rotations—creates planes of scattering intensity in reciprocal space at 𝑄 𝑐 =𝑛⁢(2⁢𝜋/𝑑) where 𝑑=3.35Å is the interlayer spacing. As the Ewald sphere sweeps through reciprocal space during sample rotation, it continuously intersects these planes, producing the observed angular dispersion. We observe both first-order (𝑛=1) and second-order (𝑛=2) diffraction at conventional scattering angles (25°–70°), with peak positions that remain temperature-independent between 10 K and 294 K and follow quantitative agreement with momentum conservation 𝑄 𝑐 =𝑘⁢[sin⁡𝜓−sin⁡𝜓 𝑓 ]=𝑛⁢(2⁢𝜋/𝑑). X-ray diffraction under similar conditions shows no comparable behavior, confirming that sharp nuclear-vacuum contrast is essential. While diffraction intensities are weak (∼10 −6 of Bragg peaks), the observations demonstrate how the interplay of atomic-scale periodicity, nuclear contrast, and structural disorder enables observation of continuous diffraction curves at thermal neutron wavelengths, illustrating how HOPG's unique microstructure determines its scattering properties beyond conventional Bragg diffraction.

2-dimensional systems↗
DOE OSTI2024

Practically universal representation of the Helfand-Werthamer upper critical field for any transport scattering rate

Here, the simplified scaling of the orbital upper critical field, H c2 ⁡(T), for an isotropic s-wave superconductor is introduced. To facilitate the analysis of the experimental data, we suggest a simple but accurate approximation of the Helfand-Werthamer upper critical field in the entire temperature range valid for any transport scattering rate: H c⁢2 ⁡/⁢H c⁢⁢2 ⁡(0) ≈ (1 -t 2 )/(1 + 0.42t 1.47 ).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Magnetic properties of the double trillium lattice antiferromagnet KBaCr 2 ⁢(PO 4 ) 3

Trillium lattices formed by corner-shared triangular units are the platform for magnetic frustration in three dimensions. Herein, we report structural and magnetic properties of the Cr-based (S = 3/2) double trillium lattice material KBaCr 2 ⁢(PO 4 ) 3 studied by x-ray diffraction, dc and ac magnetization, heat capacity, thermal conductivity, and 31 P nuclear magnetic resonance (NMR) measurements complemented by density-functional band-structure calculations. Magnetization, heat capacity, and 31 P NMR measurements reveal the magnetic transition at T N⁢1 ≃ 12.5 K in zero field followed by another transition (T N⁢2 ) at low temperatures in weak applied fields. The 31 P spin-lattice relaxation rate in the ordered state follows the T 3 behavior indicative of the two-magnon Raman process. Finally, the spin lattice of KBaCr 2 ⁢(PO 4 ) 3 comprises two crystallographically nonequivalent ferromagnetic sublattices that are coupled antiferromagnetically, thus eliminating frustration in this trillium network and leading to weak ferromagnetism in the vicinity of T N⁢1 .

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-field magnetic phase diagrams of the 𝑅⁢Mn 6 ⁢Sn 6 (𝑅=Gd–Tm) kagome metals

𝑅⁢Mn 6 ⁢Sn 6 (𝑅=Y, Gd–Lu) kagome metals are promising materials hosting flat electronic bands and Dirac points that interact with magnetism. The coupling between the two magnetic 𝑅 and Mn sublattices can drive complex magnetic states with potential consequences for spin and charge transport and other topological properties. Here, in this work, we use a detailed magnetic Hamiltonian to calculate and predict the magnetic phase diagrams for 𝑅⁢Mn 6 ⁢Sn 6 kagome metals within the mean-field approximation. These calculations reveal a variety of collinear, noncollinear, and noncoplanar phases that arise from competition between various interlayer magnetic exchange interactions and magnetic anisotropies of the 𝑅 and Mn ions. We enumerate these phases and their magnetic space groups for future analysis of their impact on topological and trivial bands near the Fermi surface.

kagome metal↗
DOE OSTI2025

Quantum geometry embedded in unitarity of evolution: Revealing its impacts as geometric oscillation and dephasing in spin resonance and crystal bands

Quantum Hall effects provide intuitive ways of revealing the topology in crystals, i.e., each quantized “step” represents a distinct topological state. Here, we seek a counterpart for “visualizing” quantum geometry, which is a broader concept. Here we show how geometry emerges in quantum as an intrinsic consequence of unitary evolution, composing a framework compatible with quantum metric and independent of specific details or approximations, suggesting quantum geometry may have widespread applicability. Indeed, we exemplify geometric observables, such as oscillation, dephasing, in magnetic resonance or band driving scenarios. Anomalies, supported by both analytic and numerical solutions, underscore the advantages of adopting a geometric perspective, potentially yielding distinguishable experimental signatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Anisotropy, frustration, and saddle point in the twisted kagome compound ErPdPb

The kagome lattice, with its inherent geometric frustration, provides a rich platform for exploring intriguing magnetic phenomena and topological electronic structures. In reduced-symmetry structures, such as twisted kagome systems involving rare earth elements, additional anisotropy can arise, enabling intriguing properties including spin-ice states, magnetocaloric effects, noncollinear magnetic ordering, and the anomalous Hall effect. Here, we report the synthesis of single crystals of ErPdPb, which features a twisted kagome lattice net of Er atoms within the hexagonal ZrNiAl-type structure, and we investigate its magnetic, electronic, and thermal properties. The material exhibits a highly anisotropic, correlated magnetic state below 2.7 K, as evidenced by magnetic, transport, and heat capacity measurements. Density functional theory (DFT) calculations indicate strong easy-axis anisotropy, consistent with experiment and crystal-field expectations, as well as quasi-one-dimensional bands and a spin-split saddle point at the zone center. Here, the coexistence of competing magnetic interactions along different crystallographic directions suggests an inherent degree of frustration. ErPdPb thus provides a promising platform for exploring the interplay of frustration, anisotropy, and electronic structure in a twisted kagome lattice.

Antiferromagnets↗
DOE OSTI2026

Computational prediction of ferromagnetic 𝐴⁢𝑇 6 ⁢𝑋 6 kagome compounds

We present a systematic high-throughput density-functional-theory investigation of the structural and magnetic stability of 312 substitutional compounds in the magnetic kagome 𝐴⁢𝑇 6⁢ 𝑋 6 family. Our screening confirms the stability of many previously reported structures and predicts several additional stable candidates. Within collinear spin configurations, we find that Fe-based systems predominantly adopt antiferromagnetic ground states, whereas Mn-based analogs exhibit a more balanced distribution between ferromagnetic and antiferromagnetic order. For compounds exhibiting several nearly degenerate collinear configurations, we analyze the nature of their magnetic ground states, assess the possible emergence of noncollinear order, and discuss the limitations and uncertainties inherent to standard density-functional approaches. Our electronic structure analysis further reveals that predicted ferromagnetic kagome systems display characteristic features of topological metals, with rich magnetic configurations that can be tuned by chemical substitution. Altogether, these ferromagnetic kagome compounds constitute a broad and still largely unexplored materials platform for the emergence of exciting magnetotransport phenomena.

Density functional calculations↗
DOE OSTI2025

Simulating lattice fermion doubling with a Floquet drive

We consider a recently discovered mathematical correspondence between the spectra of a naively discretized lattice fermion and that of a periodically driven (i.e., Floquet) quantum system and enhance it into an infrared equivalence between the two systems. The equivalence can be framed as a duality relation, allowing us to simulate a two-flavor discrete-time fermion theory on the lattice side, where the two flavors arise from time discretization, using a single-flavor fermion theory on the Floquet side. Our demonstration establishes an equivalence between (i) the fermion content, (ii) the correlation functions, and consequently (iii) observables of the two theories in the infrared, going substantially beyond the previously discovered spectral equivalence. We also show how interactions may be incorporated into this enhanced infrared equivalence.

Briceño, Raúl A. [University of California, Berkel↗
DOE OSTI2025

Ushering in Ab Initio Quantum Chemistry

The present autobiography recounts the author's education in the liberal arts, physics, and chemistry, and his participation in various developing stages of ab initio quantum chemistry from its beginning around 1950 to the present. His personal history is briefly noted.

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

Magnetic fly-ash geopolymer for heavy metal removal in aqueous solutions

Novel magnetic geopolymers were manufactured by synthesizing magnetic Fe 3 O 4 particles on the surface of prepared geopolymer (Method 1) or by incorporating pre-synthesized magnetic Fe 3 O 4 particles into the geopolymer during the manufacture of the geopolymer (Method 2). This study evaluated the effect of the incorporated magnetic Fe 3 O 4 on the geopolymer magnetic, physical, and adsorption properties and its separation in aqueous solutions. Based on several preliminary measurements on the synthesized magnetic geopolymers, Method 2 was found to be a better method for producing magnetic geopolymer. Magnetic geopolymer synthesized by Method 2 exhibited ferromagnetic properties comparable to that of magnetic Fe 3 O 4 , with a saturation magnetization of 8 emu·g −1 and an intrinsic coercivity of 265 Oe. The magnetic geopolymer was efficiently separated from an aqueous solution within 2 min using a 0.48-T magnetic field. In addition, the magnetic geopolymer has a maximum copper adsorption capacity of 111.1 mg·g −1 , which was similar to the non-magnetic reference geopolymer indicating that the addition of magnetic Fe 3 O 4 did not compromise the geopolymer adsorption capacity. The magnetic geopolymer is a promising material with good adsorption and separation properties that can be used for heavy metals removal and recovery in wastewater and metals separation in industrial processes.

fly ash↗
DOE OSTI2019

Strengthening Nanotwinned Metals beyond the Hall-Petch Limit

A research partnership program was conducted to study the roles of trace element segregation as a fundamentally new mechanism of grain-boundary and twin-boundary strengthening in nanocrystalline-nanotwinned face-centered-cubic silver metals. The goals were to create new metals that break the decades-old theoretical Hall-Petch strength limit, and to study a new class of super-strong conducting materials. This program combined synergistic experimental and computational studies at the atomic scale, using a wide range of resources and scientific expertise at the University of Vermont, Ames Laboratory and Lawrence Livermore National Laboratory. This research led to a discovery that annealing of nanotwinned silver with trace concentrations of Cu solute atoms (<1.0 wt.%) results in grain sizes and twin spacings well below those previously obtained for silver. These new materials, termed as nanocrystalline-nanotwinned silver, showed a record hardness 42% higher than the Hall-Petch limit in pure nanotwinned silver or stronger metals like copper, with excellent retention of electrical conductivity and microstructure stability at elevated temperature. This research used large-scale hybrid Monte-Carlo/molecular-dynamics atomistic simulations and ab-initio calculations to predict new impurity-segregation behaviors and fundamentally new plastic deformation mechanisms in nanocrystalline-nanotwinned silver metals. A new interatomic potential for atomistic simulation of segregation of Ni impurity in Ag grain-boundaries and plasticity of Ag-Ni alloys was developed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Annual Site Environmental Report (CY2019)

The primary purpose of this report is to summarize the performance of Ames Laboratory’s environmental programs, present highlights of significant environmental activities, and confirm compliance with environmental regulations and requirements for calendar year 2019. This report is a working requirement of Department of Energy Order 231.1B, Environment, Safety and Health Reporting. It includes descriptions of the Laboratory’s site, mission, the status of its compliance with applicable environmental regulations, its planning and activities to maintain compliance, and a comprehensive review of its environmental protection, surveillance and monitoring activities.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Effects of Cooling Rate on 6.5% Silicon Steel Ordering

Increasing Si content improves magnetic and electrical properties of electrical steel, with 6.5% Si as the optimum. Unfortunately, when Si content approaches 5.7%, the Fe-Si alloy becomes brittle. At 6.5%, the steel is so brittle that a conventional cold rolling process is no longer applicable. The heterogeneous formation of B2 and D03 ordered phases is responsible for the severe material embrittlement. Studies show that the formation of these ordered phases can be impeded by rapid cooling. However, due to the availability of quenching media, only the cooling rates of water and brine water were investigated. At Ames Laboratory, a comprehensive study of the effect of rapid cooling rate on the formation of the ordered phases was carried out. Melt spin method was used to prepare thick steel ribbon. A wide range of cooling rates was achieved by varying wheel speed and melt-injection rate. A calibrated high-resolution thermal camera was used to measure temperature changes during solidification. The microstructures of the obtained ribbons were characterized using X-ray diffraction and TEM. The electrical, magnetic and mechanical properties were characterized using 4-pt probe, VSM, and macro-indentation methods. The relations between these physical properties and ordered phases were established.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Enabling 6.5% Silicon Electric Steel for Motor Application

Compared to the most widely used 3.2% Si steel, 6.5% Si steel exhibits superior magnetic and electric properties and promises an improvement to the efficiency and power density of electrical machines and transformers. However, due to the heterogeneous formation of B2 and D03 ordered phases, 6.5% Si steel is too brittle to be produced using the traditional cold roll process. And the thin sheet obtained via Si vapor deposition followed by diffusion process is difficult to stamp and assemble. At Iowa State University and Ames Laboratory, a novel process was developed to enable the cost-effective deployment of this brittle materials. The process is developed based on the observation that the deleterious ordered phases can be fully or partially suppressed by rapid cooling. The innovation lies in the production of small ductile flakes using rapid solidification and the consolidation of the obtained flakes directly into a fully dense part with near-net-shape.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mechanically Robust High Magnetic Performance Sm-Co Sintered Magnets (Final Report)

Samarium-cobalt based permanent magnets (SmCo 5 and Sm 2 Co 17 ) have excellent magnetic properties, good corrosion resistance, and long-term thermal stability. Sm-Co sintered magnets have been widely used in electric machines, telecommunication, biomedical devices, and magnetic sensors. They are the most preferred magnets for high-temperature applications (200 - 550 °C). However, Sm-Co sintered magnets are brittle. They cannot be used for applications subjected to high stress, vibration, or mechanical shock. Sm-Co sintered magnets are prone to chipping, and fracture in the course of block magnet manufacturing, part machining, assembly, and operation. The brittleness leads to a magnet production loss of up to 20-30% in volume and imposes limitations on part size and shape. Developing mechanically robust high-performance Sm-Co sintered magnets is of great scientific and technical significance. This project is in response to the current market need for mechanically robust high magnetic performance Sm-Co sintered magnets and their novel manufacturing processes. The project will focus on scaling-up, validation, and technology maturation study of the mechanically tough high magnetic performance Sm-Co magnets developed by Ames Laboratory at a lab-scale with the collaboration of the industry partner Electron Energy Corporation (EEC).

36 MATERIALS SCIENCE↗