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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1977

Thermodynamics of Thomas-Fermi screened Coulomb systems

We obtain in closed analytic form, estimates for the thermodynamic properties of classical fluids with pair potentials of Yukawa type, with special reference to dense fully ionized plasmas with Thomas-Fermi or Debye-Hueckel screening. We further generalize the hard-sphere perturbative approach used for similarly screened two-component mixtures, and demonstrate phase separation in this simple model of a liquid mixture of metallic helium and hydrogen.

Firey, B.↗
DOE OSTI2025

Spontaneous Localization at a Potential Saddle Point from Edge State Reconstruction in a Quantum Hall Point Contact

Quantum point contacts (QPCs) are an essential component in mesoscopic devices. Here, in this work, we study the transmission of quantum Hall edge modes through a gate-defined QPC in monolayer graphene. We observe resonant tunneling peaks and a nonlinear conductance pattern characteristic of Coulomb-blockaded localized states. The in-plane electric polarizability reveals the states are localized at a classically unstable electrostatic saddle point. We explain this unexpected finding within a self-consistent Thomas-Fermi model, finding that localization of a zero-dimensional state at the saddle point is favored whenever the applied confinement potential is sufficiently soft compared to the Coulomb energy. Our results provide a direct demonstration of Coulomb-driven reconstruction at the boundary of a quantum Hall system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Atomistic Modeling of the Interphase Structure between Alumina and Al12Fe2Cr Quasicrystal Approximant

Molecular dynamics simulations are performed to study the stability of an fcc metallic interlayer phase between an iron aluminide quasicrystal approximant (QCA) phase (84.2 Al, 5.7 Fe, 5.4 Ni, and 4.7 at.% Cr) and aluminum oxides (α-Al 2 O 3 and γ-Al 2 O 3 ). The presence of the interlayer phase was experimentally observed in some regions of the inner diameter surface of a TPBAR cladding tube. The simulations employed existing many-body (MEAM and EAM) interatomic potentials to describe atomic interactions in the interlayer and QCA phases, and Buckingham+Coulomb pair interactions for the alumina and between the alumina and the QCA (or fcc). Interface systems of QCA/alumina, fec/alumina, and QCA/fcc are modeled and the fracture energy of the interfaces is calculated. Based on the fracture energies, for the γ-Al 2 O 3 , both MEAM and EAM suggest that the fcc interlayer phase would not form. For the α-Al 2 O 3 , the MEAM predicts that the fcc phase would form, however, the EAM predicts that it forms only if the α-Al 2 O 3 is Al-terminated at the interface. For the O-terminated α-Al 2 O 3 , the EAM predicts the fcc phase would not form, consistent with the results for γ-Al 2 O 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2026

Planar Systems for Quantum Information

This project aims to develop two‐dimensional (2D) moiré materials as a quantum simulator to implement model Hamiltonians and their phase diagrams. Progress in quantum information science (QIS) requires the development of advanced quantum materials systems. The rich family of layered van der Waals materials and their heterostructures present opportunities to create previously unrealized types of applications for QIS. Specifically, when two layers of van der Waals materials are overlaid with a small twist angle or/and lattice mismatch, a moiré superlattice with a period of about ten nanometers is formed. This provides a periodic trapping potential for electrons. Electrons can tunnel between the traps and repel each other by their mutual Coulomb interactions. The platform of 2D moiré materials provides many attractive features, including tunability of length and energy scales, charge density, and even lattice symmetry. It presents new possibilities for realizing quantum simulation of the many-body physics in a solid-state platform. This integrated team of six investigators seeks to develop relevant theoretical treatments to link ab-initio studies of 2D moiré materials to model Hamiltonians and to evaluate correlated phases predicted by these model Hamiltonians in the relevant regimes. On the experimental side, the team aims to develop methods to realize a homogeneous and highly controlled potential landscape for the electrons and to initiate, protect, and measure their quantum many-body states.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Mesoscale atomic engineering in a crystal lattice

Controlling individual atoms using lasers, ion traps and scanning probe tips has transformed our understanding of matter and enabled breakthroughs in quantum science. Extending this control into three-dimensional (3D) solids and across mesoscopic scales, however, remains a foundational challenge. Electron irradiation in electron microscopes is known to induce atomic displacements, and atomic manipulation has been proposed and demonstrated. Yet repeated and deterministic control has remained elusive. Here, in this study, we demonstrate deterministic atomic engineering in a 3D crystal, creating ordered arrangements of more than 40,000 user-defined defects within minutes across a 150 nm × 100 nm × 13 nm volume. By steering individual Cr atoms in the magnetic semiconductor CrSBr into selected interstitial sites using an electron beam directed with sub-20-pm-scale accuracy, we create vacancy–interstitial complexes. The resulting impurity array forms a mesoscale crystal embedded within the host lattice, a new form of engineered artificial matter that remains stable at room temperature and outside the microscope. By tracking Cr atom displacements, we identify conditions under which the defect structures are predictable. Our calculations suggest that these defects form correlated impurity states with intra-defect optical transitions and inter-defect kinetic and Coulomb interactions. This establishes a generalizable platform for atomic defect engineering at mesoscopic, and potentially macroscopic, scales, opening opportunities for scalable quantum technologies, including deterministic colour-centre placement, quantum simulation of many-body lattice models and atomic-scale manufacturing.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Effect of electron–electron interactions on the emission characteristics of ultracold, nanoscale photoemission-based electron sources

For nearly 60 years, cold field emitters have been the source of choice for electron microscopy due to their high brightness and relatively low energy spread. In this paper, we have examined an alternative: nanoscale electron sources based on near-threshold photoemission. While these sources have not yet been realized, they hold the potential to produce significantly brighter beams than cold field emitters. We model electron–electron Coulomb interactions in beams emitted from such sources to calculate the impact of these interactions on the brightness and the energy spread. Our results show that these sources can theoretically deliver more than an order of magnitude brighter electron beams compared to cold field emitters along with more than an order of magnitude smaller energy spread, before being limited by the Coulomb interactions. Electron sources with such high brightness and low energy spread would be transformational for electron microscopy, enabling electron energy loss-based vibrational spectroscopy at the sub-nanometer scale.

Gevorkyan, G S↗
DOE OSTI2026

Collisional stopping power of ions in warm dense matter

Here, a model for the collisional stopping of ions on free electrons in warm dense matter is developed and explored. It is based on plasma kinetic theory, but with modifications to address the warm dense matter regime. Specifically, it uses the Boltzmann-Uehling-Uhlenbeck kinetic equation to incorporate effects of Fermi degeneracy of electrons. The cross section is computed from quantum scattering of electrons and ions occurring via the potential of mean force derived from an average atom model, which incorporates effects of strong Coulomb correlations. Predictions from this model show comparable accuracy to results from time-dependent density functional theory calculations for deuterium near solid density and a temperature of several electronvolts, at a fraction of the computational cost. Further, the model captures the transition of a plasma from the classical limit to the degenerate limit, including qualitative behaviors of solid state theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1979

Autodissociating Rydberg states of positronium hydride

Consequences of the nonrelativistic Coulomb Hamiltonian with a fixed proton are considered for positronium hydride (PsH). An optical-potential method and certain simplifying assumptions are used to compute the lowest s-wave resonance parameters on the basis of the /e(+)H(-)/ configuration. Resonance parameters corresponding to a Ps scattering energy of 4.0190 eV and a width of 0.0303 eV are obtained. These results are shown to be in very close agreement with those of previous studies.

Drachman, R. J.↗
NASA NTRS1993

Widths of transverse momentum distributions in intermediate-energy heavy-ion collisions

The need to include dynamical collision momentum transfer contributions, arising from interacting nuclear and Coulomb fields, to estimates of fragment momentum distributions is discussed. Methods based upon an optical potential model are presented. Comparisons with recent experimental data of the Siegen group for variances of transverse momentum distributions for gold nuclei at 980 A MeV fragmenting on silver foil and plastic nuclear track detector targets are made. The agreement between theory and experiment is good.

Khan, Ferdous↗
DOE OSTI2025

Advances and perspectives of hard carbon anode modulated by defect/hetero elemental engineering for sodium ion batteries

Sodium-ion batteries (SIBs) serve as a promising complement to lithium-ion batteries for large-scale energy storage, leveraging the abundance of sodium resources and notable safety advantages. The key advancement in SIB industrialization hinges on identifying a cost-effective and high-performance anode material, similar to the graphite anode in lithium-ion batteries. Hard carbon emerges as prime anode materials for SIBs, boasting high specific capacity, low sodium storage potential, and wide availability. However, practical applications of hard carbon encounters challenges such as low initial Coulombic efficiency (ICE), inadequate long-term cycling stability, and poor rate performance. Recent research has focused on the optimization of hard carbon electrodes through functional design. In this comprehensive review, we have meticulously examined the progress in enhancing sodium storage performance through microstructural modulation within hard carbon, encompassing four pivotal aspects: heteroatom doping, incorporation of oxygen functional groups, surface coating, and intrinsic defect engineering. Progress in implementing these strategies is scrutinized, while the merits and challenges of each defect engineering approach are discussed. In conclusion, this review also looks into forthcoming opportunities and challenges in the practical application process of hard carbon electrodes in SIBs.

25 ENERGY STORAGE↗
DOE OSTI2025

Topological Mixed Valence Model for Twisted Bilayer Graphene

Song and Bernevig (SB) have recently proposed a topological heavy-fermion description of the physics of magic angle twisted bilayer graphene (MATBG), involving the hybridization of flat-band electrons with a relativistic conduction sea. Here, we explore the consequences of this model, seeking a synthesis of understanding drawn from heavy-fermion physics and MATBG experiments. Our work identifies a key discrepancy between measured and calculated on-site Coulomb interactions, implicating renormalization effects that are not contained in the current model. With these considerations in mind, we consider a SB model with a single, renormalized on-site interaction between the f electrons, containing a phenomenological heavy-fermion binding potential on the moiré A A sites. This feature allows the simplified model to capture the periodic reset of the chemical potential with filling and the observed stability of local moment behavior. We argue that a two-stage Kondo effect will develop in MATBG as a consequence of the relativistic conduction band: Kondo I occurs at high temperatures, establishing a coherent hybridization at the Γ points and a non-Fermi liquid of incoherent fermions at the moiré K points; at much lower temperatures, Kondo II leads to a Fermi liquid in the flat band. Utilizing an auxiliary-rotor approach, we formulate a mean-field treatment of MATBG that captures this physics, describing the evolution of the normal state across a full range of filling factors. By contrasting the relative timescales of phonons and valence fluctuations in bulk heavy-fermion materials with that of MATBG, we are led to propose a valley-polaron origin to the Coulomb renormalization and the heavy-fermion binding potential identified from experiment. We also discuss the possibility that the two-fluid, non-Fermi liquid physics of the relativistic Kondo lattice is responsible for the strange-metal physics observed in MATBG. Published by the American Physical Society 2025

Lau, Liam L. H. (ORCID:0000000166039088)↗
DOE OSTI2025

Decoding the Oxygen Activity with Iron through Ligand-to-Metal Charge Transfer in Li-Rich Layered Cathodes

The quest for high-energy-density and cost-effective cathode materials has revitalized lithium-rich iron-based oxides, where Fe 3+ ions with their stable half-filled d 5 electronic configuration demonstrate unique potentials in regulating oxygen redox activity through ligand-to-metal charge transfer. Using operando 57 Fe Mössbauer spectroscopy, synchrotron X-ray techniques, and density functional theory calculations, we unravel the enhanced Fe–O redox activity through the LMCT process and the concomitant evolution of local structure distortion in the Li-rich layered system Li 1.2 MO 2 (M = Ni, Mn, Fe). The metastable Fe 4+ intermediates facilitate early activation of oxygen redox through LMCT along with increased delithiation at a lowered potential (below 4.5 V). Here, this process inherently suppresses Jahn–Teller distortion of Fe 4+ and exhibits Fe–O redox dominance over conventional Fe 3+ /Fe 4+ redox in Li-rich oxides. The Fe–O coupling redox exhibits improved initial Coulombic efficiency and 95% capacity retention over 200 cycles at 4.4 V. However, the LMCT process is accompanied by aggravated cation migration and voltage fade at low cutoff potentials, which requires further mitigation for the utilization of Fe–O redox. Overall, these findings demonstrate the regulating mechanism of iron for oxygen redox through LMCT and provide fundamental insights into the design principles for high-performance, cost-effective iron-based cathode materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Conformational Control as a Design Strategy to Tune the Redox Behavior of Benzotriazole Negolytes for Nonaqueous Flow Batteries

Here, we present a molecular engineering strategy to tune the reduction potentials of benzotriazole derivatives as high-energy-density negolytes in nonaqueous redox flow batteries. Within nonaqueous electrolytes, these derivatives, notably 2-(o-tolyl)-2H-benzo[d][1,2,3]triazole (1), demonstrate a theoretical capacity of up to 93.8 Ah L⁻¹ and a reduction potential of –2.35 V vs ferrocene/ferrocenium (Fc/Fc⁺). Introducing dimethyl substitution (i.e., 2-(2,6-dimethylphenyl)-2H-benzo[d][1,2,3]triazole (4)) shifts the reduction potential even more negatively to –2.55 V vs Fc/Fc⁺. We ascribe the nonlinear effect of dimethyl substitution on reduction potential to ground-state conformational effects. Flow battery tests with negolyte 1 and ferrocene posolyte demonstrated >90% Coulombic efficiency at 6.7 mA cm⁻² with improved cyclability in the presence of lithium bis(trifluoromethylsuylfonyl)imide supporting salt.

25 ENERGY STORAGE↗
DOE OSTI2025

Enhanced Collisional Losses from a Magnetic Mirror Using the Lenard-Bernstein Collision Operator

Collisions are crucial in governing particle and energy transport in plasmas confined in a magnetic mirror trap. Modern gyrokinetic codes model transport in magnetic mirrors, but some utilize approximate model collision operators. This study focuses on a Pastukhov-style method of images calculation of particle and energy confinement times using a Lenard-Bernstein model collision operator. Prior work on parallel particle and energy balances used a different Fokker-Planck plasma collision operator. The method must be extended in non-trivial ways to study the Lenard-Bernstein operator. To assess the effectiveness of our approach, we compare our results with a modern finite element solver. Our findings reveal that the particle confinement time scales like a exp( a 2 ) using the Lenard-Bernstein operator, in contrast to the more accurate scaling that the Coulomb collision operator would yield a 2 exp( a 2 ), where a 2 is approximately proportional to the ambipolar potential. We propose that codes solving for collisional losses in magnetic mirrors utilizing the Lenard-Bernstein or Dougherty collision operator scale their collision frequency of any electrostatically confined species. This study illuminates the collision operator’s intricate role in the Pastukhov-style method of images calculation of collisional confinement.

fusion plasma↗
DOE OSTI2025

Direct Prelithiation of Silicon-Based Composite Electrodes via Island-like Thermal Evaporation

Irreversible losses of Li during solid electrolyte interface (SEI) conditioning is a key contributor to the lower specific capacities observed in silicon-containing Li-ion batteries. Herein, thermal evaporation of between 1 and 20 µm of Li onto Si-based composite anodes has been investigated as a prelithiation method to account for such losses. To account for mechanical strain caused by Li-Si alloying during the deposition, a stainless-steel mesh is applied to the electrodes before prelithiation to form “island-like” deposition on the electrode surface. The open circuit potential was also found to decrease as a function of increased Li evaporation, consistent with the potentials of electrochemically prepared LixSi alloys. Prelithiating to account for irreversible Li losses to SEI formation resulted in full cells with a 15.8% increase in initial coulombic efficiency and a 47.8% reduction in irreversible capacity loss after SEI formation cycling. Subsequent C/3 cycling showed up to a 62.9% increase in specific capacity in prelithiated cells. X-ray photoelectron spectroscopy (XPS) revealed differences in the SEI composition that was formed by electrochemical cycling and reactively formed in prelithiated cells upon exposure to Gen2 + 3% FEC electrolyte. The reactively formed SEI from the spontaneous reaction with lithiated silicon was carbonate-rich while the electrochemical SEI formation showed significantly more LiPFx species, which could play a role in overall cycling performance.

Musgrove, Amanda↗
NASA NTRS1986

Three component plasma electron distribution in the intermediate ionized coma of Comet Giacobini-Zinner

The observation of three distinct components of the electron distribution function measured in the intermediate ionized coma (IIC) and plasma tail of Comet Giacobini-Zinner is reported. It is believed that the cold component represents electrons produced close to the comet nucleus by ionization of cometary matter and subsequent cooling by Coulomb collisions. The second component also appears to be composed of electrons produced by photoionization of cometary neutrals, but sufficiently far from the nucleus that the distributions are largely unaffected by Coulomb interactions. The hot component is probably a population of electrons originating in the solar wind. Throughout the IIC, the electrostatic potential of the spacecraft was very low (less than 0.8 eV), implying that ICE generated very little impact-produced plasma during its passage.

Zwickl, R. D.↗
DOE OSTI2025

Hydromechanical Modeling of Fault Rupture in Geologic CO 2 Sequestration: A Comparison of Two Failure Criteria

Abstract The large‐scale implementation of geological carbon sequestration has raised concerns about potential fault activation and induced seismicity, which could compromise storage integrity and pose seismic risks. We theoretically compared two failure criteria, Mohr‐Coulomb (MC) and Modified Cam‐Clay criteria (MCC), to assess fault rupture during CO 2 storage. Both criteria characterize fault behavior in a specific stress regime but differ in reducing the complexity of fault rupture to a few key mechanisms. Using a coupled hydromechanical model, we demonstrate that the choice of a failure criterion and the physics of fault weakening associated with these criteria strongly condition fault response to a given fluid injection. MC mainly relates rupture to friction, while MCC relates rupture to fault poro‐plasticity. Our findings highlight that the selection of a failure criterion, being inherently subjective, can significantly alter the predicted fault behavior during CO 2 storage, thereby impacting the reliability of geomechanical risk assessments.

Cao, M. [Energy Geosciences Division Lawrence Berk↗
NASA NTRS1988

A new class of energy based control laws for revolute robot arms - Tracking control, robustness enhancement and adaptive control

A class of joint-level control laws for all-revolute robot arms is introduced. The analysis is similar to the recently proposed energy Liapunov function approach except that the closed-loop potential function is shaped in accordance with the underlying joint space topology. By using energy Liapunov functions with the modified potential energy, a much simpler analysis can be used to show closed-loop global asymptotic stability and local exponential stability. When Coulomb and viscous friction and model parameter errors are present, a sliding-mode-like modification of the control law is proposed to add a robustness-enhancing outer loop. Adaptive control is also addressed within the same framework. A linear-in-the-parameters formulation is adopted, and globally asymptotically stable adaptive control laws are derived by replacing the model parameters in the nonadaptive control laws by their estimates.

Wen, John T.↗