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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Stabilizing Non-Abelian Topological Order Against Heralded Noise via Local Lindbladian Dynamics

An important open question for the current generation of highly controllable quantum devices is understanding which phases can be realized as stable steady states under local quantum dynamics. In this work, we show how robust steady-state phases with both Abelian and non-Abelian mixed-state topological order can be stabilized, in two spatial dimensions, against generic “heralded” noise using active dynamics that incorporate measurement and feedback, modeled as a fully local Lindblad master equation. These topologically ordered steady states are two-way connected to pure topologically ordered ground states using local quantum channels, and preserve quantum information for a time that is exponentially large in the system size. Specifically, we present explicit constructions of families of local Lindbladians for both Abelian (ℤ 2 ) and non-Abelian (𝐷 4 ) topological order whose steady states host mixed-state topological order when the noise is below a threshold strength. As the noise strength is increased, these models exhibit first-order transitions to intermediate mixed-state phases where they encode robust classical memories, followed by (first-order) transitions to a trivial steady state at high noise rates. When the noise is imperfectly heralded, steady-state order disappears but our active dynamics significantly enhances the lifetime of the encoded logical information. To carry out the numerical simulations for the non-Abelian 𝐷 4 case, we introduce a generalized stabilizer tableau formalism that permits efficient simulation of the non-Abelian Lindbladian dynamics.

Monte Carlo methods↗
DOE OSTI2026

Unconventional bipartite entanglement in the quantum dimer magnet Yb2Be 2 SiO 7

The quantum dimer magnet, with antiferromagnetic intradimer and interdimer Heisenberg exchange between spin-1/2 moments, is known to host an (|$\uparrow$$\downarrow$$\rangle$ - |$\downarrow$$\uparrow$$\rangle$)/$\sqrt{2}$ singlet ground state when the intradimer exchange is dominant. Rare-earth-based quantum dimer systems with strong spin-orbit coupling offer the opportunity for tuning their magnetic properties by using magnetic anisotropy as a control knob. Here, we present bulk characterization and neutron scattering measurements of the quantum dimer magnet Yb 2 Be 2 SiO 7 . We find that the Yb3+ ions can be described by an effective spin-1/2 model at low temperatures and the system does not show signs of magnetic order down to 50 mK. The magnetization, heat capacity, and neutron spectroscopy data can be well-described by an isolated dimer model with highly anisotropic exchange that stabilizes a singlet ground state with a wavefunction (|$\uparrow$$\uparrow$$\rangle$ - |$\downarrow$$\downarrow$$\rangle$)/$\sqrt{2}$ or (|$\uparrow$$\uparrow$$\rangle$ + |$\downarrow$$\downarrow$$\rangle$)/$\sqrt{2}$. Our results show that strong spin-orbit coupling can induce unusual entangled states of matter in quantum dimer magnets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Lead-Free Flexible Perovskite Solar Cells with Interfacial Native Oxide Have >10% Efficiency and Simultaneously Enhanced Stability and Reliability

Here we demonstrate an innovative compositional and interfacial engineering approach to achieve Pb-free flexible perovskite solar cells (f-PSCs) with an unprecedented combination of the highest efficiency reported to date (10.43%), together with enhanced operational stability and mechanical reliability. The key to this approach is alloying of an FASnI3 metal halide perovskite (MHP) thin film with Ge2+ to stabilize the Sn2+ oxidation state in the MHP, together with the use of a NiOx hole-transport layer. We show that this results in the in situ formation of a thin amorphous GeO2 native oxide layer at the NiOx/FASn0.9Ge0.1I3 interface. This layer not only passivates that critical interface but also enhances the interfacial mechanical bonding.

efficiency↗
DOE OSTI2023

Multiple incommensurate magnetic states in the kagome antiferromagnet Na 2 Mn 3 Cl 8

The kagome lattice can host exotic magnetic phases arising from frustrated and competing magnetic interactions. However, relatively few insulating kagome materials exhibit incommensurate magnetic ordering. Here, we present a study of the magnetic structures and interactions of antiferromagnetic Na 2 Mn 3 Cl 8 with an undistorted Mn 2+ kagome network. Using neutron-diffraction and bulk magnetic measurements, we show that Na 2 Mn 3 Cl 8 hosts two different incommensurate magnetic states, which develop at T N1 = 1.6 K and T N2 = 0.6 K. Magnetic Rietveld refinements indicate magnetic propagation vectors of the form q=(q x , q y , $\frac{3}{2}$), and our neutron-diffraction data can be well described by cycloidal magnetic structures. By optimizing exchange parameters against magnetic diffuse-scattering data, we show that the spin Hamiltonian contains ferromagnetic nearest-neighbor and antiferromagnetic third-neighbor Heisenberg interactions, with a significant contribution from long-ranged dipolar coupling. This experimentally determined interaction model is compared with density-functional-theory simulations. Using classical Monte Carlo simulations, we show that these competing interactions explain the experimental observation of multiple incommensurate magnetic phases and may stabilize multi-q states. Here, our results expand the known range of magnetic behavior on the kagome lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Diagnostics for multiple frequency heating and investigation of underlying processes

The development of new facilities routinely challenges ion source designers to build and operate sources that can achieve ever higher beam intensities and energies. As shown in this work, electron cyclotron resonance ion sources have proven to be extremely capable in meeting these challenges through the production of intense beams of medium and high-charge state ions. As performance boundaries are pushed, source stability becomes an issue as does the technology required to meet the challenge. Multiple frequency heating, the simultaneous use of two or more plasma heating frequencies, is a powerful tool in meeting the simultaneous need of intensity and stability. Relatively straightforward to utilize, the technique has been employed at numerous facilities to increase beam current and achievable charge state while also stabilizing the plasma. Its application has expanded the operational boundaries of existing and next generation sources, demonstrating that these devices have not yet achieved their full operational potential. To better understand the underlying physics, the diagnostics used to probe the source operational boundaries and the plasma properties have become increasingly sophisticated. In concert with detailed modeling, they are beginning to provide insight into the heating mechanism and, with that, the prospect of future advances.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Deciphering Distinct Overpotential-Dependent Pathways for Electrochemical CO 2 Reduction Catalyzed by an Iron–Terpyridine Complex

[Fe(tpyPY2Me)] 2+ ([Fe] 2+ ) is a homogeneous electrocatalyst for converting CO 2 into CO featuring low overpotentials of <100 mV, near-unity selectivity, and high activity with turnover frequencies faster than 100 000 s -1 . To identify the origins of its exceptional performance and inform future catalyst design, we report a combined computational and experimental study that establishes two distinct mechanistic pathways for electrochemical CO 2 reduction catalyzed by [Fe] 2+ as a function of applied overpotential. Electrochemical data shows the formation of two catalytic regimes at low (η TOF/2 of 160 mV) and high (η TOF/2 of 590 mV) overpotential plateaus. We propose that at low overpotentials [Fe] 2+ undergoes a two-electron reduction, two-proton-transfer mechanism (electrochemical-electrochemical-chemical-chemical, EECC), where turnover occurs through the dicationic iron complex, [Fe] 2+ . Computational analysis supports the importance of the singlet ground-state electronic structure for CO 2 binding and that the rate-limiting step is the second protonation in this low-overpotential regime. When more negative potentials are applied, an additional electron-transfer event occurs through either a stepwise or proton-coupled electron-transfer (PCET) pathway, enabling catalytic turnover from the monocationic iron complex ([Fe] + ) via an electrochemical-chemical-electrochemical-chemical (ECEC) mechanism. Comparison of experimental kinetic data obtained from variable controlled potential electrolysis (CPE) experiments with direct product detection with calculated rates obtained from the energetic span model supports the PCET pathway as the most likely mechanism. Moreover, we build upon this mechanistic understanding to propose the design of an improved ligand framework that is predicted to stabilize the key transition states identified in our study and explore their electronic structures using an energy decomposition analysis. Finally, taken together, this work highlights the value of synergistic computational/experimental approaches to decipher mechanisms of new electrocatalysts and direct the rational design of improved platforms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Disordered interfaces of alkaline aluminate salt hydrates provide glimpses of Al 3+ coordination changes

Hypothesis: The precipitation and dissolution of aluminum-bearing mineral phases in aqueous systems often proceed via changes in both aluminum coordination number and connectivity, complicating molecular-scale interpretation of the transformation mechanism. Here, the thermally induced transformation of crystalline sodium aluminum salt hydrate, a phase comprised of monomeric octahedrally coordinated aluminate which is of relevance to industrial aluminum processing, has been studied. Because intermediate aluminum coordination states during melting have not previously been detected, it is hypothesized that the transition to lower coordinated aluminum ions occurs within a highly disordered quasi-two-dimensional phase at the solid-solution interface. Experiments and simulations: In this work, in situ X-ray diffraction (XRD), Raman and 27 Al nuclear magnetic resonance (NMR) spectroscopy were used to monitor the melting transition of nonasodium aluminate hydrate (NSA, Na 9 [Al(OH) 6 ] 2 ·3(OH)·6H 2 O). A mechanistic interpretation was developed based on complementary classical molecular dynamics (CMD) simulations including enhanced sampling. A reactive forcefield was developed to bridge speciation in the solution and in the solid phase. Findings: In contrast to classical dissolution, aluminum coordination change proceeds through a dynamically stabilized ensemble of intermediate states in a disordered layer at the solid-solution interface. In both melting and dissolution of NSA, octahedral, monomeric aluminum transition through an intermediate of pentahedral coordination. The intermediate dehydroxylates to form tetrahedral aluminate (Al(OH)$_4^–$) in the liquid phase. This coordination change is concomitant with a breaking of the ionic aluminate-sodium ion linkages. The solution phase Al(OH)$_4^–$ ions subsequently polymerize into polynuclear aluminate ions. However, there are some differences between bulk melting and interfacial dissolution, with the onset of the surface-controlled process occurring at a lower temperature (~30 °C) and the coordination change taking place more gradually as a function of temperature. This work to determine the local structure and dynamics of aluminum in the disordered layer provides a new basis to understand mechanisms controlling aluminum phase transformations in highly alkaline solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Frequency Response Analysis to Monitor and Identify Changes in the Impedance of a Photovoltaic Panel Measured Online using a Power Optimizer

Photovoltaic (PV) cells are generally modeled as a current source due to photocurrent, p-n junction diodes with parasitic resistance, capacitance, and inductance. This paper proposes online frequency response analysis (FRA) to measure the impedance of a PV panel using an existing panel-level power optimizer in a PV system. The algorithm will actively perturb a small signal into a 300 W rooftop PV panel and compute its small signal impedance. The technology discussed is easy to incorporate, requires no additional hardware, doesn't alter the stability of the system, and is implemented at a steady-state point. The power optimizer initially stabilizes at an operating point and then perturbs the PV current via FRA and computes PV panel impedance. The relative standard deviation test conducted indoors under 300 W/m 2 illumination on a PV panel shows a less than 5% error rate in PV panel impedance magnitude and phase is measured using a power optimizer.

14 SOLAR ENERGY↗
DOE OSTI2020

A Hybrid-Learning Algorithm for Online Dynamic State Estimation in Multimachine Power Systems

With the increasing penetration of distributed generators in the smart grids, having knowledge of rapid real-time electromechanical dynamic states has become crucial to system stability control. Conventional Supervisory Control and Data Acquisition (SCADA)-based dynamic state estimation (DSE) techniques are limited by the slow sampling rates, while the emerging phasor measurement units (PMUs) technology enables rapid real-time measurements at network nodes. Using generator bus terminal voltages, we propose a hybrid-learning DSE (HL-DSE) algorithm to estimate the synchronous machine rotor angle and speed in real time. The HL-DSE takes the power system model into account and trains neuroestimators with real-time data in an online manner. Compared with traditional DSE methods, the HL-DSE overcomes limitations by using a data-driven approach in conjunction with the physical power system model. The time efficiency, accuracy, convergence, and robustness of the proposed algorithm are tested under noises and fault conditions in both small- and large-scale test systems. Simulation results show that the proposed HL-DSE is much more computationally efficient than widely used Kalman filter (KF)-based methods while maintaining comparable accuracy and robustness. In particular, HL-DSE is over 100 times faster than square-root unscented KF (SR-UKF) and 80 times faster than extended KF (EKF). The advantages and challenges of the HL-DSE are also discussed.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Hydrogen Evolution on Electrode‐Supported Pt n Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity

Abstract We report the size‐dependent activity and stability of supported Pt 1,4,7,8 for electrocatalytic hydrogen evolution reaction, and show that clusters outperform polycrystalline Pt in activity, with size‐dependent stability. To understand the size effects, we use DFT calculations to study the structural fluxionality under varying potentials. We show that the clusters can reshape under H coverage and populate an ensemble of states with diverse stoichiometry, structure, and thus reactivity. Both experiment and theory suggest that electrocatalytic species are hydridic states of the clusters (≈2 H/Pt). An ensemble‐based kinetic model reproduces the experimental activity trend and reveals the role of metastable states. The stability trend is rationalized by chemical bonding analysis. Our joint study demonstrates the potential‐ and adsorbate‐coverage‐dependent fluxionality of subnano clusters of different sizes and offers a systematic modeling strategy to tackle the complexities.

Zhang, Zisheng↗
DOE OSTI2023

Electronic signatures of Lorentzian dynamics and charge fluctuations in lithiated graphite structures

Lithium graphite intercalation compounds (Li-GICs) are essential materials for modern day portable electronics and obtaining insights into their atomic structure and thermodynamics is of fundamental interest. Here we explore the electronic and atomic states of Li-GICs at varying degrees of Lithium loading (i.e., “staging”) by means of ab-initio molecular dynamics simulations and simulated X-ray adsorption spectroscopy (XAS). We analyze the atomic correlation functions and shows that the enhancements of the Li-ion entropy with increased staging result from Lorentzian lithium-ion dynamics and charge fluctuations, which activate low-energy phonon modes. The associated electronic signatures are modulations of the unoccupied π*/σ* orbital energy levels and unambiguous fingerprints in Carbon K-edge XAS spectra. Thus, we extend the canonical view of XAS, establishing that these “static” measurements in fact encode the signature of the thermodynamic response and relaxation dynamics of the system. This causal link between atomic structure, spectroscopy, thermodynamics, and information theory can be generally exploited to better understand stability in solid-state electrochemical systems.

25 ENERGY STORAGE↗
DOE OSTI2024

Kinetic Control over Disproportionation Stabilizes Wurster’s Blue Catholyte for Nonaqueous Redox Flow Batteries

Redoxmers are organic molecules that serve as charge carriers in redox flow batteries. While these materials are affordable and easy to source, insufficient stability of their charged states (radical ions) remains a challenge. A common reaction of these species is their disproportionation. Furthermore, this reversible reaction yields unstable multiply charged states, shifting the overall charge transfer equilibrium toward the decomposition products. Here we show how kinetic controls can be engineered into a redoxmer molecule to suppress these unwanted charge transfer reactions. This approach is used to transform Wurster's blue, which is historically the first example of a stable radical ion in organic chemistry, into an exceptionally durable redoxmer molecule that persists over thousands of electrochemical cycles.

Cations↗
DOE OSTI2020

Fluorescence-Enabled Self-Reporting for Redox Flow Batteries

Monitoring battery health is challenging. Self-reporting enables the rapid health assessment of redox flow batteries (RFBs) and provides insight into degradation mechanisms of electrochemically active molecules (redoxmers). In this study, we introduce fluorescence as an orthogonal property to probe this chemistry in situ. An established anolyte redoxmer, 2,1,3-benzothiadiazole, is rendered an efficient blue-green fluorophore through minimalistic derivatization. One of the derivatives is electrochemically reversible with a long lifetime and cycling stability in the charged state. Spectroscopic measurements on this new redoxmer reveal strong effects of the electrolyte cation on the fluorescence that are useful for probing the solvent microenvironment. Using this probe, we demonstrate proof-of-concept in situ crossover sensing and characterize the effects of electrolyte composition on this crossover. In this way, real-time tracing of redoxmers in a flow cell is demonstrated, paving the way to include still more self-reporting functions into the redoxmers.

25 ENERGY STORAGE↗
DOE OSTI2024

Quantum-metric-induced quantum Hall conductance inversion and reentrant transition in fractional Chern insulators

The quantum metric of single-particle wave functions in topological flat bands plays a crucial role in determining the stability of fractional Chern insulating (FCI) states. Here, we unravel that the quantum metric causes the many-body Chern number of the FCI states to deviate sharply from the expected value associated with partial filling of the single-particle topological flat band. Furthermore, the variation of the quantum metric in momentum space induces band dispersion through interactions, affecting the stability of the FCI states. This causes a reentrant transition into the Fermi liquid from the FCI phase as the interaction strength increases. Published by the American Physical Society 2024

Wu, Ang-Kun (ORCID:0000000270181674)↗
DOE OSTI2025

Pressure tuning of Kitaev spin liquid candidate Na$_3$Co$_2$SbO$_6$goo

The search for Kitaev's quantum spin liquid (KQSL) state in real materials has recently expanded with the prediction that honeycomb lattices of divalent, high-spin cobalt ions could host the dominant bond-dependent exchange interactions required to stabilize the elusive entangled quantum state. The layered honeycomb Na$_3$Co$_2$SbO$_6$ has been singled out as a leading candidate provided that the trigonal crystal field acting on Co $3d$ orbitals, which enhances non-Kitaev exchange interactions between $J_{\rm eff}=\frac{1}{2}$ spin-orbital pseudospins, is reduced. We find that applied pressure leads to anisotropic compression of the layered structure, significantly reducing the trigonal distortion of CoO$_6$ octahedra. A strong enhancement of ferromagnetic correlations between pseudospins is observed in the spin-polarized (3 Tesla) phase up to about 60 GPa. Higher pressures drive a spin transition into a low-spin state destroying the $J_{\rm eff}=\frac{1}{2}$ local moments required to map the spin Hamiltonian into Kitaev's model. The spin transition strongly suppresses the low-temperature magnetic susceptibility and appears to stabilize a paramagnetic phase driven by frustration. Although applied pressure fails to realize a KQSL state, the possible emergence of frustrated magnetism of localized, low-spin $S=\frac{1}{2}$ moments opens the door for exploration of novel magnetic quantum states in compressed honeycomb lattices of divalent cobaltates.

FOS: Physical sciences↗
DOE OSTI2026

Confinement of quasi-atomic structures in Ti 2 N and Ti 3 N 2 MXene electrides

Metal carbides, nitrides, or carbonitrides of early transition metals, better known as MXenes, possess notable structural, electrical, and magnetic properties. Analyzing electronic structures by calculating structural stability, band structure, density of states, Bader charge transfer, and work functions utilizing first principle calculations, we revealed that titanium nitride MXenes, namely Ti 2 N and Ti 3 N 2 , have excess anionic electrons in their lattice voids, making them MXene electrides. Bulk Ti 3 N 2 has competing antiferromagnetic (AFM) and ferromagnetic (FM) configurations with slightly more stable AFM configuration, while the Ti 2 N MXene is nonmagnetic. Although Ti 3 N 2 favors AFM configuration with hexagonal crystal systems having 6/ mmm point group symmetry, Ti 3 N 2 does not support altermagnetism. The monolayer of the Ti 3 N 2 MXene is a ferromagnetic electride. These unique properties of having non-nuclear interstitial anionic electrons in the electronic structure of titanium nitride MXene have not yet been reported in the literature. Density functional theory calculations show TiN is neither an electride, MXene, or magnetic.

Anionic electrons↗
DOE OSTI2021

Cobalt-based magnetic Weyl semimetals with high-thermodynamic stabilities

Abstract Recent experiments identified Co 3 Sn 2 S 2 as the first magnetic Weyl semimetal (MWSM). Using first-principles calculation with a global optimization approach, we explore the structural stabilities and topological electronic properties of cobalt (Co)-based shandite and alloys, Co 3 MM’X 2 (M/M’ = Ge, Sn, Pb, X = S, Se, Te), and identify stable structures with different Weyl phases. Using a tight-binding model, for the first time, we reveal that the physical origin of the nodal lines of a Co-based shandite structure is the interlayer coupling between Co atoms in different Kagome layers, while the number of Weyl points and their types are mainly governed by the interaction between Co and the metal atoms, Sn, Ge, and Pb. The Co 3 SnPbS 2 alloy exhibits two distinguished topological phases, depending on the relative positions of the Sn and Pb atoms: a three-dimensional quantum anomalous Hall metal, and a MWSM phase with anomalous Hall conductivity (~1290 Ω −1 cm −1 ) that is larger than that of Co 2 Sn 2 S 2 . Our work reveals the physical mechanism of the origination of Weyl fermions in Co-based shandite structures and proposes topological quantum states with high thermal stability.

36 MATERIALS SCIENCE↗