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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Dual-Fuel Ammonia Equivalence Ratio Sweep Data

Ammonia (NH3) has garnered significant interest as an alternative fuel for meeting international emissions reduction mandates in sectors with high weight and distance requirements, such as shipping. Technical barriers and unanswered questions remain on the combustion strategies that can maximize ammonia utilization and minimize emissions. Prior research studies at the US Department of Energy’s Oak Ridge National Laboratory have shown strong performance with NH3 under dual-fuel mode using conventional diesel combustion (CDC) manifold air pressure settings. Diesel airflow was initially used to simplify retrofitting (no turbocharger modification), which resulted in air-fuel equivalence ratios (λ) greater than 1.5. To characterize potential improvements in dual-fuel NH3 combustion performance at richer in-cylinder conditions, a global λ sweep compared the use of early (E-pilot) and late (L-pilot) single diesel injections. The experiments were conducted at 1200 RPM and 12.8 ± 0.2 bar (75 % load), and λ was varied by decreasing the commanded air flow to the engine at greater than 90 % ammonia energy substitution level. A diesel injection timing sweep was conducted for both the injection strategies at fixed λ, and the timing with the lowest engine-out N2O emissions was identified. The results indicated an optimal balance between CO2,eq and thermal efficiency benefits both E-pilot and L-pilot injection strategy cases compared with CDC at a λ of 1.4. The indicated nitrogen-based emissions exhibited a strong correlation to the ratio of CA5–50 and ignition delay for L-pilot, but no apparent trend emerged for the E-pilot injection strategy at the tested boundary conditions. This dataset includes the raw experimental data and documentation of the experiment conditions and methods.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2013

Intrinsic Dosimetry: Elemental Composition Effects on the Thermoluminescence of Commercial Borosilicate Glass

Intrinsic dosimetry is the method of measuring total absorbed dose received by the walls of a container holding radioactive material. By considering this dose in tandem with the physical characteristics of the radioactive material housed within the container, this method can provide enhanced pathway information for interdicted radioactive samples. Thermoluminescence (TL) dosimetry was used to measure ionizing radiation dose effects on stock borosilicate glass. Differences in TL glow curve shape and intensity were observed for glasses from different geographical origins. The different TL signatures strongly correlated with the concentration of alkaline earth metals and the ratio of sodium to the total amount of alkali metal present in the borosilicate glass.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2023

A microscopic Kondo lattice model for the heavy fermion antiferromagnet CeIn 3

Electrons at the border of localization generate exotic states of matter across all classes of strongly correlated electron materials and many other quantum materials with emergent functionality. Heavy electron metals are a model example, in which magnetic interactions arise from the opposing limits of localized and itinerant electrons. This remarkable duality is intimately related to the emergence of a plethora of novel quantum matter states such as unconventional superconductivity, electronic-nematic states, hidden order and most recently topological states of matter such as topological Kondo insulators and Kondo semimetals and putative chiral superconductors. The outstanding challenge is that the archetypal Kondo lattice model that captures the underlying electronic dichotomy is notoriously difficult to solve for real materials. Here we show, using the prototypical strongly-correlated antiferromagnet CeIn 3 , that a multi-orbital periodic Anderson model embedded with input from ab initio bandstructure calculations can be reduced to a simple Kondo-Heisenberg model, which captures the magnetic interactions quantitatively. We validate this tractable Hamiltonian via high-resolution neutron spectroscopy that reproduces accurately the magnetic soft modes in CeIn 3 , which are believed to mediate unconventional superconductivity. Our study paves the way for a quantitative understanding of metallic quantum states such as unconventional superconductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Emerging Magnetic Interactions in van der Waals Heterostructures

Vertical van der Waals (vdWs) heterostructures based on layered materials are attracting interest as a new class of quantum materials, where interfacial charge-transfer coupling can give rise to fascinating strongly correlated phenomena. Transition metal chalcogenides are a particularly exciting material family, including ferromagnetic semiconductors, multiferroics, and superconductors. Here, we report the growth of an organic–inorganic heterostructure by intercalating molecular electron donating bis(ethylenedithio)tetrathiafulvalene into (Li,Fe)OHFeSe, a layered material in which the superconducting ground state results from the intercalation of hydroxide layer. Molecular intercalation in this heterostructure induces a transformation from a paramagnetic to spin-glass-like state that is sensitive to the stoichiometry of molecular donor and an applied magnetic field. Besides, electron-donating molecules reduce the electrical resistivity in the heterostructure and modify its response to laser illumination. In conclusion, this hybrid heterostructure provides a promising platform to study emerging magnetic and electronic behaviors in strongly correlated layered materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Local lattice distortions and electronic phases in perovskite manganite Pr 0.5 Sr 0.5 MnO 3

We use variable temperature and magnetic field total x-ray scattering to study the crystal structure of the strongly correlated Pr 0.5 Sr 0.5 MnO 3 perovskite, which is a paramagnetic insulator at room temperature, becomes a ferromagnetic metal at 272 K and, upon further decreasing the temperature, turns into an antiferromagnetic insulator at 105 K. We find that a model featuring a monoclinic symmetry captures the structure and its temperature and field evolution well, eliminating the need to evoke a phase segregation scenario as done in prior studies. It appears that coupled variations in Mn–oxygen bonding distances and angles from their values in an undistorted perovskite lattice, i.e., coupled local lattice distortions, assist the phase transitions in Pr 0.5 Sr 0.5 MnO 3 , contributing to its unique physical properties. Local structural distortions thus emerge as an important degree of freedom in strongly correlated systems, in particular perovskite manganates, and, therefore, they should be fully accounted for when their fascinating physics is considered.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Magnetic Ni-N-Ni Centers in N-substituted NiO

Here, to explore how anion substitution modifies the existing magnetism in strongly correlated oxides, we investigate local electronic states and magnetic ordering in nickel oxide (NiO) induced by substituting oxygen (O) with nitrogen (N). Each N introduces an additional N 2p hole and modifies the magnetic moment of a neighboring nickel (Ni) cation site, as the exchange interaction between this hole and the Ni $e_{g}$ electrons exceeds the Ni-O-Ni superexchange interaction. This leads to the formation of Ni-N-Ni centers consisting of five spins, without perturbing the antiferromagnetic NiO lattice. These centers are studied using density functional theory and confirmed through high-resolution spectroscopy on N-substituted NiO thin films grown by molecular beam epitaxy. This type of magnetic design may enable future advances in quantum technologies based on strongly correlated materials, such as quantum sensors and spin-based qubits.

Godin, Simon [Univ. of British Columbia, Vancouver↗
DOE OSTI2018

Universal Behavior of Quantum Spin Liquid and Optical Conductivity in the Insulator Herbertsmithite

We analyze optical conductivity with the goal to demonstrate experimental manifestation of a new state of matter, the so-called fermion condensate. Fermion condensates are realized in quantum spin liquids, exhibiting typical behavior of heavy-fermion metals. Measurements of the low-frequency optical conductivity collected on the geometrically frustrated insulator herbertsmithite provide important experimental evidence of the nature of its quantum spin liquid composed of spinons. To analyze recent measurements of the herbertsmithite optical conductivity at different temperatures, we employ a model of strongly correlated quantum spin liquid located near the fermion condensation phase transition. Our theoretical analysis of the optical conductivity allows us to expose the physical mechanism of its temperature dependence. We also predict a dependence of the optical conductivity on a magnetic field. We consider an experimental manifestation (optical conductivity) of a new state of matter (so-called fermion condensate) realized in quantum spin liquids, for, in many ways, they exhibit typical behavior of heavy-fermion metals. Measurements of the low-frequency optical conductivity collected on the geometrically frustrated insulator herbertsmithite produce important experimental evidence of the nature of its quantum spin liquid composed of spinons. To analyze recent measurements of the herbertsmithite optical conductivity at different temperatures, we employ a model of a strongly correlated quantum spin liquid located near the fermion condensation phase transition. Our theoretical analysis of the optical conductivity allows us to reveal the physical mechanism of its temperature dependence. We also predict a dependence of the optical conductivity on a magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Field-induced quantum metal–insulator transition in the pyrochlore iridate Nd 2 Ir 2 O 7

The metal–insulator transition (MIT) is a hallmark of strong correlation in solids. Quantum MITs at zero temperature have been observed in various systems tuned by either carrier doping or bandwidth. However, such transitions have rarely been induced by application of magnetic field, as normally the field scale is too small in comparison with the charge gap, whose size is a fraction of the Coulomb repulsion energy (~1 eV). Here we report the discovery of a quantum MIT tuned by a field of ~10 T, whose magnetoresistance exceeds 60,000%. In particular, our anisotropic magnetotransport measurements on the cubic insulator Nd 2 Ir 2 O 7 (ref. 4) reveal that the insulating state can be suppressed by such a field to a zero-temperature quantum MIT, but only for fields near the [001] axis. The strong sensitivity to the field direction is remarkable for a cubic crystal, as is the fact that the MIT can be driven by such a small magnetic field, given the 45 meV gap energy, which is of order of 50 times the Zeeman energy for an Ir 4+ spin. The systematic change in the MIT from continuous near zero field to first order under fields indicates the existence of a tricritical point proximate to the quantum MIT. Here, we argue that these phenomena imply both strong correlation effects on the Ir electrons and an active role for the Nd spins.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Correlation of anisotropy and directional conduction in β-Li{sub 3}PS{sub 4} fast Li{sup +} conductor

This letter reports the correlation of anisotropy and directional conduction in the fast Li{sup +} conductor β-Li{sub 3}PS{sub 4}, one of the low-symmetry crystalline electrolyte candidates. The material has both high conductivity and good stability that serves well for the large-scale energy storage applications of all-solid-state lithium ion batteries. The anisotropic physical properties, demonstrated here by the thermal expansion coefficients, are crucial for compatibility in the solid-state system and battery performance. Neutron and X-ray powder diffraction measurements were done to determine the crystal structure and thermal stability. The crystallographic b-axis was revealed as a fast expansion direction, while negligible thermal expansion was observed along the a-axis around the battery operating temperatures. The anisotropic behavior has its structural origin from the Li{sup +} conduction channels with incomplete Li occupancy and a flexible connection of LiS{sub 4} and PS{sub 4} tetrahedra within the framework. This indicates a strong correlation in the direction of the ionic transport in the low-symmetry Li{sup +} conductor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Excited Rydberg states in MoSe 2 /WSe 2 heterostructures

The functional form of Coulomb interactions in the transition metal dichalcogenides (TDMs) and other van der Waals solids is critical to many of their unique properties, e.g. strongly-correlated electron states, superconductivity and emergent ferromagnetism. This paper presents measurements of key excitonic energy levels in MoSe 2 /WSe 2 heterostructures. These measurements are obtained from resonance Raman experiments on specific Raman peaks only observed at excited states of the excitons. This data is used to validate a model of the Coulomb potential in these structures which predicts the exciton energies to within ~5 meV. This model is used to determine the effect of heterostructure formation on the single-particle band gaps of the layers and will have a wide applicability in designing the next generation of more complex TDM structures.

Materials Science↗
DOE OSTI2015

An auxiliary-field quantum Monte Carlo study of the chromium dimer

The chromium dimer (Cr{sub 2}) presents an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal sextuple bond and an unusual potential energy curve (PEC), is emblematic of the competing tendencies and delicate balance found in many strongly correlated materials. We present an accurate calculation of the PEC and ground state properties of Cr{sub 2}, using the auxiliary-field quantum Monte Carlo (AFQMC) method. Unconstrained, exact AFQMC calculations are first carried out for a medium-sized but realistic basis set. Elimination of the remaining finite-basis errors and extrapolation to the complete basis set limit are then achieved with a combination of phaseless and exact AFQMC calculations. Final results for the PEC and spectroscopic constants are in excellent agreement with experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Exact two-body expansion of the many-particle wave function

Progress toward the solution of the strongly correlated electron problem has been stymied by the exponential complexity of the wave function. Previous work established an exact two-body exponential product expansion for the ground-state wave function. By developing a reduced density-matrix analog of Dalgarno-Lewis perturbation theory, we prove here that (i) the two-body exponential product expansion is rapidly and globally convergent with each operator representing an order of a renormalized perturbation theory, (ii) the energy of the expansion converges quadratically near the solution, and (iii) the expansion is exact for both ground and excited states. The two-body expansion offers a reduced parametrization of the many-particle wave function as well as the two-particle reduced density matrix with potential applications on both conventional and quantum computers for the study of strongly correlated quantum systems. In this work, we demonstrate the result with the exact solution of the contracted Schrödinger equation for the molecular chains H 4 and H 5 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Autoregressive neural quantum states of Fermi Hubbard models

Neural quantum states (NQSs) have emerged as a powerful ansatz for variational quantum Monte Carlo studies of strongly correlated systems. Here, we apply recurrent neural networks (RNNs) and autoregressive transformer neural networks to the Fermi-Hubbard and the (non-Hermitian) Hatano-Nelson-Hubbard models in one and two dimensions. In both cases, we observe that the convergence of the RNN ansatz is challenged when increasing the interaction strength. We present a physically motivated and easy-to-implement strategy for improving the optimization, namely, by ramping of the model parameters. Furthermore, we investigate the advantages and disadvantages of the autoregressive sampling property of both network architectures. For the Hatano-Nelson-Hubbard model, we identify convergence issues that stem from the autoregressive sampling scheme in combination with the non-Hermitian nature of the model. Our findings provide insights into the challenges of the NQS approach and make the first step towards exploring strongly correlated electrons using this ansatz. Published by the American Physical Society 2025

Ibarra-García-Padilla, Eduardo (ORCID:000000019165↗
DOE OSTI2023

Dimensionality-driven metal to Mott insulator transition in two-dimensional 1T-TaSe2

Abstract Two-dimensional materials represent a major frontier for research into exotic many-body quantum phenomena. In the extreme two-dimensional limit, electron-electron interaction often dominates over other electronic energy scales, leading to strongly correlated effects such as quantum spin liquid and unconventional superconductivity. The dominance is conventionally attributed to the lack of electron screening in the third dimension. Here, we discover an intriguing metal to Mott insulator transition in 1T-TaSe2 that defies conventional wisdom. Specifically, we find that dimensionality crossover, instead of reduced screening, drives the transition in atomically thin 1T-TaSe2. A dispersive band crossing the Fermi level is found to be responsible for the bulk metallicity in the material. Reducing the dimensionality, however, effectively quenches the kinetic energy of these initially itinerant electrons, and drives the material into a Mott insulating state. The dimensionality-driven metal to Mott insulator transition resolves the long-standing dichotomy between metallic bulk and insulating surface of 1T-TaSe2. Our work further reveals a new pathway for modulating two-dimensional materials that enables exploring strongly correlated systems across uncharted parameter space.

1T-TaSe2↗
DOE OSTI2020

Many-body electronic structure of LaScO 3 by real-space quantum Monte Carlo

We present real space quantum Monte Carlo (QMC) calculations of the scandate LaSc0 3 that proved to be challenging for traditional electronic structure approaches due to strong correlation effects resulting in inaccurate band gaps from DFT and GW methods when compared with existing experimental data. Besides calculating an accurate QMC band gap corrected for supercell size biases and in agreement with numerous experiments, we also predict the cohesive energy of the crystal using the standard fixed-node QMC without any empirical or non-variational parameters. We show that promotion (optical) gap and fundamental gap agree with each other illustrating a clear absence of significant excitonic effects in the ideal crystal. We obtained these results in perfect consistency in two independent tracks that employ different basis sets (plane wave vs. localized gaussians), different codes for generating orbitals (QUANTUM ESPRESSO vs. CRYSTAL), different QMC codes (QMCPACK vs. QWALK) and different high-accuracy pseudopotentials (ccECPs vs. Troullier-Martins) presenting the maturity and consistency of QMC methodology and tools for studies of strongly correlated problems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Toward Linking Aboveground Vegetation Properties and Soil Microbial Communities Using Remote Sensing

Despite their vital role in terrestrial ecosystem function, the distributions and dynamics of soil microbial communities (SMCs) are poorly understood. Vegetation and soil properties are the primary factors that influence SMCs. This paper discusses the potential effectiveness of remote sensing science and technologies for mapping SMC biogeography by characterizing surface biophysical properties (e.g., plant traits and community composition) strongly correlated with SMCs. Using remotely sensed biophysical properties to predict SMC distributions is extremely challenging because of the intricate interactions between biotic and abiotic factors and between above- and belowground ecosystems. However, the integration of biophysical and soil remote sensing with geospatial information about the e nvironment holds great promise for mapping SMC biogeography. Additional research needs invol ve microbial taxonomic definition, soil environmental complexity, and scaling strategies. The collaborative effort of experts from diverse disciplines is essential to linking terrestrial surface biosphere observations with subsurface microbial community distributions using remote sensing.

Hamada, Yuki↗
DOE OSTI2023

Light-Induced Decoupling of Electronic and Magnetic Properties in Manganites

The strongly correlated material La 0.7 ⁢Sr 0.3 ⁢Mn⁢O 3 (LSMO) exhibits metal-to-insulator and magnetic transition near room temperature. Although the physical properties of LSMO can be manipulated by strain, chemical doping, temperature, or magnetic field, they often require large external stimuli. Further, to include additional flexibility and tunability, we developed a hybrid optoelectronic heterostructure that uses photocarrier injection from cadmium sulfide (Cd⁢ S) to an LSMO layer to change its electrical conductivity. LSMO exhibits no significant optical response; however, the Cd ⁢S/LSMO heterostructures show an enhanced conductivity, with a resistance drop of about 37%, at the transition temperature under light stimuli. This enhanced conductivity in response to light is comparable to the effect of a 9 T magnetic field in pure LSMO. Surprisingly, the optical and magnetic responses of Cd⁢ S/LSMO heterostructures are decoupled and exhibit different effects when both stimuli are applied. This unexpected behavior shows that heterostructuring strongly correlated oxides may require a new understanding of the coupling of physical properties across the transitions and provide the means to implement new functionalities.

36 MATERIALS SCIENCE↗