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DOE OSTI2020

Scalable open-air deposition of compact ETL TiO x on perovskite for fullerene-free solar cells

We report a scalable, low-temperature TiO x electron transport layer (ETL) produced directly on top of perovskite in an inverted architecture device by an open-air chemical vapor deposition (OA-CVD) process. The OA-CVD pyrolysis of a titanium ethoxide precursor forms a fully inorganic, conformal, and compact TiO x film. The resultant film is mechanically robust and exhibits a fracture toughness 30-fold higher than commonly used fullerene-based ETL films. The TiO x is an effective barrier layer against environmental degradation—unencapsulated devices with the TiO x ETL retain 60% of their initial efficiency after 1000 hours in ambient aging conditions—compared to devices with a fullerene ETL which were inoperable after 144 hours. Inverted architecture devices with an optimized TiO x ETL thickness of 70 nm exhibited high open-circuit voltages of 1.08 V. We comment on the photocatalytic properties of TiO x and the influence of an amorphous film on maximum power point stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Modelling and control coordination scheme of a wind‐to‐hydrogen set for future renewable‐based power systems

New challenges regarding system stability and efficiency arise when power systems operate with a high penetration level of inverter‐based renewable sources (IBRSs) and few synchronous generators. Since IBRSs have been on the rise, to secure the stable operation of future power systems, IBRSs will be required to support systems without having to rely on remaining synchronous generators. Also, to efficiently manage the uncertainty of renewable production, power‐to‐gas technology can provide the required flexibility. This study proposes modelling and a control coordination scheme (CCS) of a wind‐to‐hydrogen (W2H) set to optimise electricity production from a variable‐speed wind turbine generator (WTG) while helping balance between supply and demand in a system. To achieve this, a grid‐forming (GFM) inverter‐based WTG is modelled and a set of electrolyser and fuel cell is integrated at the DC circuit of a GFM‐WTG to be coordinated. Furthermore, the CCS offers an opportunity to reduce the investment cost for deploying a W2H set by utilising the control capabilities of a WTG and reducing the need for an additional device. The performance of the proposed W2H set with the CCS was verified considering the variations in system load and wind speed by using Power System Computer Aided Design (PSCAD)/ElectroMagnetic Transients including Direct Current (EMTDC).

Kim, Jinho↗

DOE OSTI2020

Learning-Based Load Control to Support Resilient Networked Microgrid Operations

Microgrids have proven to be an effective option for increasing the resiliency of critical end-use loads during extreme events. Building on past operational experiences, some microgrid operators are examining the potential to network microgrids to further improve resiliency. However, the frequency deviations experienced on isolated microgrids during transient events, such as switching operations, step increases in load, and loss of generation, are significantly larger than those typically seen on bulk transmission systems. The larger frequency deviations can cause a loss of inverter-connected assets, resulting in a loss of power to critical end-use loads. This paper presents a method of mitigating the impact of transient events by engaging end-use loads using Grid-Friendly Appliance TM (GFA) controllers. An online, i.e., real-time, device-level algorithm is presented, which adjusts individual GFA controller frequency set-points based on the operational characteristics of each end-use load, and on the changing grid dynamic characteristics. The presented method improves the dynamic stability of the networked microgrid operations while minimizing the interruptions to end-use loads. The presented work is validated with dynamic simulations using a modified version of the IEEE 123-node test system with three microgrids, using the GridLAB-D TM simulation environment.

Radhakrishnan, Nikitha↗

DOE OSTI2022

Broadband Wide-Angle VElocity Selector (BWAVES) neutron spectrometer designed for the SNS Second Target Station

A recently proposed wide-angle velocity selector (WAVES) device for choosing the velocity of detected neutrons after they have been scattered by the sample paves the way for inverted geometry neutron spectrometers with continuously adjustable final neutron wavelength. BWAVES broadband inverted geometry spectrometer proposed for the Second Target Station at the Spallation Neutron Source at Oak Ridge National Laboratory is designed using WAVES to simultaneously probe dynamic processes spanning 4.5 decades in time (energy transfer). This makes BWAVES a uniquely flexible instrument which can be viewed as either a quasielasitc neutron scattering (QENS) spectrometer with a practically unlimited (overlapping with the vibrational excitations) range of energy transfers, or a broadband inelastic vibrational neutron spectrometer with QENS capabilities, including a range of accessible momentum transfer (Q) and a sufficiently high energy resolution at the elastic line. The new capabilities offered by BWAVES will expand the application of neutron scattering in ways not possible with existing neutron spectrometers.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Electronic, magnetic, and structural properties of CoVMnSb: Ab initio study

We present computational results on electronic, magnetic, and structural properties of CoVMnSb, a quaternary Heusler alloy. Our calculations indicate that this material may crystallize in two energetically close structural phases: inverted and regular cubic. The inverted cubic phase is the ground state, with ferrimagnetic alignment, and around 80% spin polarization. Despite having a relatively large bandgap in the minority-spin channel close to the Fermi level, this phase does not undergo a half-metallic transition under pressure. This is explained by the “pinning” of the Fermi level at the minority-spin states at the Γ point. At the same time, the regular cubic phase is half-metallic and retains its perfect spin polarization under a wide range of mechanical strain. Transition to a regular cubic phase may be attained by applying uniform pressure (but not biaxial strain). In practice, this pressure may be realized by an atomic substitution of non-magnetic atoms (Sb) with another non-magnetic atom (Si) of a smaller radius. Our calculations indicate that 25% substitution of Sb with Si results in a half-metallic regular cubic phase being the ground state. In addition, CoVMnSb0.5Si0.5 retains its half-metallic properties under a considerable range of mechanical pressure, as well as exhibits thermodynamic stability, thus making this alloy attractive for potential spintronic applications. We hope that the presented results will stimulate experimental efforts to synthesize this compound.

Physics↗

DOE OSTI2026

Cosmological neutrino mass: a frequentist overview in light of DESI

We derive constraints on the neutrino mass using a variety of recent cosmological datasets, including DESI BAO, the full-shape analysis of the DESI matter power spectrum and the one-dimensional power spectrum of the Lyman-α forest (P1D) from eBOSS quasars as well as the cosmic microwave background (CMB). The constraints are obtained in the frequentist formalism by constructing profile likelihoods and applying the Feldman-Cousins prescription to compute confidence intervals. This method avoids potential prior and volume effects that may arise in a comparable Bayesian analysis. Parabolic fits to the profiles allow one to distinguish changes in the upper limits from variations in the constraining power σ of the different data combinations. We find that all profiles in the ΛCDM model are cut off by the ∑m ν ≥ 0 bound, meaning that the corresponding parabolas reach their minimum in the unphysical sector. The most stringent 95% C.L. upper limit is obtained by the combination of DESI DR2 BAO, Planck PR4 and CMB lensing at 53 meV, below the minimum of 59 meV set by the normal ordering. The corresponding constraining power σ is 43 meV, which highlights the importance of the cut-off by negative values in the determination of the upper limit. Extending ΛCDM to non-zero curvature and w 0 w a CDM relaxes the constraints past 59 meV again, but only w 0 w a CDM exhibits profiles with a minimum at a positive value. Additionally, we extend the formalism to constrain the lightest neutrino mass. For DESI DR2 BAO, Planck PR4 and CMB lensing, we find confidence limits at 20 and 19 meV for normal and inverted ordering, respectively. Using a combination of DESI DR1 full-shape, BBN and eBOSS Lyman-α P1D, we successfully constrain the neutrino mass independently of the CMB. This combination yields m l ≤ 97 and 98 meV in the normal and inverted orderings, and total neutrino mass ∑m ν ≤ 285 meV (95% C.L.). The addition of DESI full-shape or Lyman-α P1D to CMB and DESI BAO results in small but noticeable improvement of the constraining power of the data. Lyman-α free-streaming measurements especially improve the constraint. Since they are based on eBOSS data, this sets a promising precedent for upcoming DESI data.

Frequentist statistics↗

DOE OSTI2026

Probing scalar non-standard interaction of supernova neutrinos in next-generation neutrino experiments

A new neutrino-matter interaction can potentially affect neutrino propagation through matter. In this work, we explore the impact of a flavor-conserving scalar-mediated non-standard neutrino interaction in the supernova neutrino flux. We observe that the presence of a scalar interaction involving muon and tau neutrinos (parameterized as η μμ and η ττ , respectively) can invert the neutrino mass eigenstate in which three neutrino flavor states are produced inside the supernova core, resulting in a significant modification of the electron neutrino flux from the supernova reaching the Earth. In the context of the DUNE experiment, we estimate the number of supernova neutrino events in the presence of scalar non-standard neutrino interaction η μμ or η ττ and contrast with the case without scalar-mediated non-standard interactions. Our results indicate that such scalar interactions introduce a new degeneracy in the measurement of neutrino mass ordering from supernova neutrinos. We show how the ν̅e event distribution in Hyper-Kamiokande experiment may help resolve the degeneracy between a model with new scalar interactions for normal ordered neutrino masses and the standard model with inverted mass ordering for a galactic supernova.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Towards real-time monitoring: data assimilated time-lapse full waveform inversion for seismic velocity and uncertainty estimation

SUMMARY Rapid development of time-lapse seismic monitoring instrumentations has made it possible to collect dense time-lapse data for tomographically retrieving time-lapse (even continuous) images of subsurface changes. While traditional time-lapse full waveform inversion (TLFWI) algorithms are designed for sparse time-lapse surveys, they lack of effective temporal constraint on time-lapse data, and, more importantly, lack of the uncertainty estimation of the TLFWI results that is critical for further interpretation. Here, we propose a new data assimilation TLFWI method, using hierarchical matrix powered extended Kalman filter (HiEKF) to quantify the image uncertainty. Compared to existing Kalman filter algorithms, HiEKF allows to store and update a data-sparse representation of the cross-covariance matrices and propagate model errors without expensive operations involving covariance matrices. Hence, HiEKF is computationally efficient and applicable to 3-D TLFWI problems. Then, we reformulate TLFWI in the framework of HiEKF (termed hereafter as TLFWI-HiEKF) to predict time-lapse images of subsurface spatiotemporal velocity changes and simultaneously quantify the uncertainty of the inverted velocity changes over time. We demonstrate the validity and applicability of TLFWI–HiEKF with two realistic CO2 monitoring models derived from Frio-II and Cranfield CO2 injection sites, respectively. In both 2-D and 3-D examples, the inverted high-resolution time-lapse velocity results clearly reveal a continuous velocity reduction due to the injection of CO2. Moreover, the accuracy of the model is increasing over time by assimilating more time-lapse data while the standard deviation is decreasing over lapsed time. We expect TLFWI-HiEKF to be equipped with real-time seismic monitoring systems for continuously imaging the distribution of subsurface gas and fluids in the future large-scale CO2 sequestration experiments and reservoir management.

58 GEOSCIENCES↗

DOE OSTI2021

Shear reflectivity compensation in full-waveform inversion using least-squares reverse-time migration

SUMMARY The computational cost of elastic-waveform inversion is too high for inverting PP reflections, while using acoustic full-waveform inversion (FWI) is inaccurate because it does not depend on the shear modulus/velocity/impedance that affects elastic PP wavefield amplitudes. To solve this problem, we develop a waveform inversion method that uses acoustic least-squares reverse-time migration (LSRTM) to compensate the shear reflectivity for acoustic FWI. Our method is based on the quasi-elastic-wave equation developed by Chapman et al. (2014). The quasi-elastic-wave equation uses a linearized acoustic-wave equation with shear modulus μ as a virtual source to correct the acoustic PP wavefield amplitudes toward elastic ones. Our waveform inversion method inverts for elastic parameters by minimizing the L2 norm of the difference between recorded and predicted PP reflections modelled using the quasi-elastic-wave equation. Numerical tests on synthetic and field data show that our method can properly handle the amplitudes of elastic PP reflections and provides an accurate estimate of the P- and S-wave velocities/impedances and, in some cases, the density. The method does not need the computationally expensive numerical solution to the elastic-wave equation. It also gives a better estimate of elastic parameters than a pure LSRTM method for elastic PP reflections.

Feng, Zongcai↗

DOE OSTI2022

Crustal and uppermost mantle structure of Cape Verde from ambient noise tomography

SUMMARY We present a seismic ambient noise tomography of the Cape Verde archipelago, located in the Atlantic Ocean, approximately 600 km west of Senegal. We used 38 seismic broad-band stations that continuously recorded for 10 months, in order to construct the first 3-D model of Sv-wave velocities for the crust and uppermost mantle beneath the Cape Verde region. We started by computing phase cross-correlations for vertical component recordings using all possible inter-island station pairs. Next, a time–frequency phase-weighted stack was applied to obtain robust Rayleigh-wave group-velocity dispersion curves in the period band between 10 and 24 s. Group-velocity maps at different periods are obtained by inverting the dispersion curves. We then inverted the group-velocity maps to obtain the 3-D shear wave velocity structure of the crust and uppermost mantle beneath Cape Verde. The final 3-D model extends from 8 km down to 23 km and has a lateral resolution of about 50 km. The crust in the southwestern sector, encompassing Fogo, presents lower S-wave velocities that may be caused by the presence of melt pockets and/or hydrothermal fluids circulation. The uppermost mantle beneath the northwestern sector is characterized by higher S-wave velocities in agreement with previous results obtained from Ps and Sp receiver functions. Those high-velocity anomalies can reflect non-altered crust or remnants of magma chambers or solidified basaltic intrusions, which fed the volcanism in these islands. Our maps revealed the presence of crustal underplating across the entire archipelago, yet stronger beneath the groups Santo Antão—São Vicente—São Nicolau and Fogo—Santiago—Maio.

Carvalho, J. (ORCID:0000000310778994)↗

DOE OSTI2026

Spontaneously Broken Noninvertible Symmetries in Transverse-Field Ising Qudit Chains

Recent developments have revealed that symmetries need not form a group, but instead can be noninvertible. Here we use analytical arguments and numerical evidence to illuminate how spontaneous symmetry breaking of a noninvertible symmetry is similar yet distinct from ordinary, invertible, symmetry breaking. We consider one-dimensional chains of group-valued qudits, whose local Hilbert space is spanned by elements of a finite group 𝐺 (reducing to ordinary qubits when 𝐺=ℤ 2 ). We construct Ising-type transverse-field Hamiltonians with Rep⁡(𝐺) symmetry whose generators multiply according to the tensor product of irreducible representations (irreps) of the group 𝐺 . For non-Abelian 𝐺 , the symmetry is noninvertible. In the symmetry broken phase there is one ground state per irrep on a closed chain. The symmetry breaking can be detected by local order parameters but, unlike the invertible case, different ground states have distinct entanglement patterns. We show that for each irrep of dimension greater than one the corresponding ground state exhibits string order, entanglement spectrum degeneracies, and has gapless edge modes on an open chain—features usually associated with symmetry-protected topological order. Consequently, domain wall excitations behave as one-dimensional non-Abelian anyons with nontrivial internal Hilbert spaces and fusion rules. Our Letter identifies properties of noninvertible symmetry breaking that existing quantum hardware can probe.

1-dimensional spin chains↗

DOE OSTI2022

Sign-free determinant quantum Monte Carlo study of excitonic density orders in a two-orbital Hubbard-Kanamori model

While excitonic instabilities in multiorbital systems recently have come under scrutiny in a variety of transition-metal compounds, understanding emergence of these instabilities from strong electronic interactions has remained a challenge. In this work, we present a sign-problem-free determinant quantum Monte Carlo study of excitonic density orders in a half-filled two-orbital Hubbard-Kanamori model with broken orbital degeneracy, which accounts for the role of Hund's coupling in transition-metal compounds. For strong inverted (negative) Hund's exchange, we find numerical evidence for the emergence of excitonic density order, with competition between anti-ferro-orbital order and Q = (π, π) excitonic density order as a function of orbital splitting and Hund's coupling. While inverted Hund's coupling stabilizes a spin-singlet excitonic density phase for weak orbital splitting, positive Hund's coupling favors a spin-triplet excitonic density phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Characterization and classification of interacting ( 2 + 1 )-dimensional topological crystalline insulators with orientation-preserving wallpaper groups

While free fermion topological crystalline insulators have been largely classified, the analogous problem in the strongly interacting case has been only partially solved. In this work, we develop a characterization and classification of interacting, invertible fermionic topological phases in (2+1) dimensions with charge conservation, discrete magnetic translation and M-fold point group rotation symmetries, which form the group G f = U(1) f × Φ [Z 2 $\rtimes$Z M ] for M = 1,2,3,4, and 6. Φ is the magnetic flux per unit cell. We derive a topological response theory in terms of background crystalline gauge fields, which gives a complete classification of different phases and a physical characterization in terms of quantized response to symmetry defects. We then derive the same classification in terms of a set of real space invariants {$Θ^±_o$} that can be obtained from ground state expectation values of suitable partial rotation operators. We explicitly relate these real space invariants to the quantized coefficients in the topological response theory, and find the dependence of the invariants on the chiral central charge c – of the invertible phase. Finally, when Φ = 0 we derive an explicit map between the free and interacting classifications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Machine-learning-based inversion of nuclear responses

A microscopic description of the interaction of atomic nuclei with external electroweak probes is required for elucidating aspects of short-range nuclear dynamics and for the correct interpretation of neutrino oscillation experiments. Nuclear quantum Monte Carlo methods infer the nuclear electroweak response functions from their Laplace transforms. Inverting the Laplace transform is a notoriously ill-posed problem; and Bayesian techniques, such as maximum entropy, are typically used to reconstruct the original response functions in the quasielastic region. In this work, we present a physics-informed artificial neural network architecture suitable for approximating the inverse of the Laplace transform. Utilizing simulated, albeit realistic, electromagnetic response functions, we show that this physics-informed artificial neural network outperforms maximum entropy in both the low-energy transfer and the quasielastic regions, thereby allowing for robust calculations of electron scattering and neutrino scattering on nuclei and inclusive muon capture rates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Theoretical Description of Pump-Probe Experiments in Charge-Density-Wave Materials out to Long Times

We describe coupled nonequilibrium electron-phonon systems semiclassically—Ehrenfest dynamics for the phonons and quantum mechanics for the electrons—using a classical Monte Carlo approach that determines the nonequilibrium response to a large pump field. The semiclassical approach is expected to be accurate, because the phonons are excited to average energies much higher than the phonon frequency, eliminating the need for a quantum description. The numerical efficiency of this method allows us to perform a self-consistent time evolution out to very long times (tens of picoseconds), enabling us to model pump-probe experiments of a charge-density-wave (CDW) material. Our system is a half-filled, one-dimensional (1D) Holstein chain that exhibits CDW ordering due to a Peierls transition. The chain is subjected to a time-dependent electromagnetic pump field that excites it out of equilibrium, and then a second probe pulse is applied after a time delay. By evolving the system to long times, we capture the complete process of lattice excitation and subsequent relaxation to a new equilibrium, due to an exchange of energy between the electrons and the lattice, leading to lattice relaxation at finite temperatures. We employ an indirect (impulsive) driving mechanism of the lattice by the pump pulse due to the direct driving of the electrons. We identify two driving regimes, where the pump can either cause small perturbations or completely invert the initial CDW order. Our work successfully describes the ringing of the amplitude mode in CDW systems that has long been seen in experiment but never successfully explained by microscopic theory. We also describe the fluence-dependent crossover that inverts the CDW order parameter and changes the phonon dynamics. Finally, we illustrate how this method can examine a number of different types of experiments including photoemission, x-ray diffraction, and two-dimensional (2D) spectroscopy. Published by the American Physical Society 2024

Physics↗

DOE OSTI2026

Precision Measurement of Neutrino Oscillation Parameters with 10 Years of Data from the NOvA Experiment

This Letter reports measurements of muon-neutrino disappearance and electron-neutrino appearance and the corresponding antineutrino processes between the two NOvA detectors in the NuMI neutrino beam. These measurements use a dataset with double the neutrino mode beam exposure that was previously analyzed, along with improved simulation and analysis techniques. A joint fit to these samples in the three-flavor paradigm results in the most precise single-experiment constraint on the atmospheric neutrino mass-splitting, $Δm^2_{32}= 2.431^{+0.036}_{-0.034} (-2.479^{+0.036}_{-0.036}) \times 10^{-3}$~eV$^2$ if the mass ordering is Normal (Inverted). In both orderings, a region close to maximal mixing with $\sin^2θ_{23}=0.55_{+0.06}^{-0.02}$ is preferred. The NOvA data show a mild preference for the Normal mass ordering with a Bayes factor of 2.4 (corresponding to 70% of the posterior probability), indicating that the Normal ordering is 2.4 times more probable than the Inverted ordering. When incorporating a 2D $Δm^2_{32}\textrm{--}\sin^2 2θ_{13}$ constraint based on Daya Bay data, this preference strengthens to a Bayes factor of 6.6 (87\%).

FOS: Physical sciences↗

DOE OSTI2025

Rotated-Droop Control for Enhanced Stability and Power Decoupling in Microgrids With Complex Line Impedances

Classical droop control in microgrids predominantly assumes inductive line impedance, which simplifies implementation but causes power coupling and steady-state errors in systems with resistive and inductive lines. This paper proposes a rotated-droop control strategy for grid-forming inverters that reformulates the power equations by incorporating the magnitude and angle of the line impedance within a rotated reference frame. This method enhances the decoupling of active and reactive power dynamics without increasing complexity or requiring communication links. A small-signal state-space model was created to capture the dynamic behavior of the system under varying impedance parameters, preserving the original droop gains by rotating the power control structure. This allows eigenvalue-based stability analysis and enhances damping and transient performance. Simulation and experimental results validated the improved power-sharing performance, faster response, and robustness of the proposed method under different impedance conditions. This approach maintains the decentralized structure of the conventional droop control while enabling greater adaptability and scalability, making it suitable for modern inverter-based microgrids with dynamic topologies.

Campo-Ossa, Daniel Dario [Univ. of Puerto Rico, Ag↗

DOE OSTI2020

Hardware Design and Demonstration of a 100kW, 99% Efficiency Dual Active Half Bridge Converter Based on 1700V SiC Power MOSFET

High efficiency, high density and galvanically isolated power converters are attractive for numerous medium voltage high power applications. This paper presents a 1.5kVdc, 100kW bidirectional Dual Active Half Bridge (DAHB) using newly developed 1.7kV SiC MOSFET modules. The DAHB achieved an efficiency of 98.6% at full load of 100kW and a maximum of 99% at 45kW, operating as an isolated DC/DC converter. The converter also achieved an efficiency of 97.8% operating as an isolated DC/AC inverter. An optimized PCB-based busbar design has significantly reduced the voltage overshoot across the device, making the design suitable for 1500Vdc input application such as 1500V PV inverters. Typical partial discharge inception voltage (PDIV) of the optimized PCB busbar is 1.7kVpeak with total charge <10pC. The power density of the DAHB converter is 1.8MVA/m 3 which is much higher than traditional two-stage industry products. The DAHB converter can be used as a building block for a 4.16kV/1MVA utility scale PV systems with input parallel and output series configuration.

Xu, Wei↗