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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Pressure-induced charge-transfer and structural transition in hexagonal multiferroic HoMnO 3

The structural properties of the hexagonal multiferroic ℎ-HoMnO 3 under high pressure have been explored using synchrotron x-ray diffraction and x-ray absorption spectroscopy in diamond anvil cells. The structure was found to undergo a pressure-induced phase transition at ~24 GPa to a rhombohedrally distorted superstructure, which is isostructural to the oxygen-loaded h-RMnO 3+δ (R = Y,Dy,Ho,Er; δ ≈ 0.28) phases found in the same systems. The driving force behind the phase transition is the highly compressible ab plane which facilitates a gradual charge disproportionation of Mn(III) with pressure. We speculate this stabilizes the spin-liquid phase due to ferromagnetic coupling between neighboring Mn(II)/Mn(IV) and Mn(III). In addition, we demonstrate that the structural behavior is highly susceptible to nonhydrostatic conditions and the choice of pressure medium should be carefully made.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Advanced measurement techniques in quantum Monte Carlo: The permutation matrix representation approach

In a typical finite temperature quantum Monte Carlo (QMC) simulation, estimators for simple static observables such as specific heat and magnetization are known. With a great deal of system-specific manual labor, one can sometimes also derive more complicated non-local or even dynamic observable estimators. In contrast, we show that arbitrary static observables can be estimated within the permutation matrix representation (PMR) flavor for any Hamiltonian. We then generalize these results to general imaginary-time correlation functions and non-trivial integrated susceptibilities thereof. Finally, we demonstrate the practical versatility of our method by estimating various non-local, random observables for the transverse-field Ising model on a square lattice and a toy random model.

Permutation matrix representation↗
DOE OSTI2023

Intermediate Molecular Phenotypes to Identify Genetic Markers of Anthracycline-Induced Cardiotoxicity Risk

Cardiotoxicity due to anthracyclines (CDA) affects cancer patients, but we cannot predict who may suffer from this complication. CDA is a complex trait with a polygenic component that is mainly unidentified. We propose that levels of intermediate molecular phenotypes (IMPs) in the myocardium associated with histopathological damage could explain CDA susceptibility, so variants of genes encoding these IMPs could identify patients susceptible to this complication. Thus, a genetically heterogeneous cohort of mice (n = 165) generated by backcrossing were treated with doxorubicin and docetaxel. We quantified heart fibrosis using an Ariol slide scanner and intramyocardial levels of IMPs using multiplex bead arrays and QPCR. We identified quantitative trait loci linked to IMPs (ipQTLs) and cdaQTLs via linkage analysis. In three cancer patient cohorts, CDA was quantified using echocardiography or Cardiac Magnetic Resonance. CDA behaves as a complex trait in the mouse cohort. IMP levels in the myocardium were associated with CDA. ipQTLs integrated into genetic models with cdaQTLs account for more CDA phenotypic variation than that explained by cda-QTLs alone. Allelic forms of genes encoding IMPs associated with CDA in mice, including AKT1, MAPK14, MAPK8, STAT3, CAS3, and TP53, are genetic determinants of CDA in patients. Two genetic risk scores for pediatric patients (n = 71) and women with breast cancer (n = 420) were generated using machine-learning Least Absolute Shrinkage and Selection Operator (LASSO) regression. Thus, IMPs associated with heart damage identify genetic markers of CDA risk, thereby allowing more personalized patient management.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Contrasting c -axis and in-plane uniaxial stress effects on superconductivity and stripe order in La 1.885 Ba 0.115 CuO 4

The cuprate superconductor La 2−x Ba x CuO 4 (LBCO) near x = 0.125 is a striking example of intertwined electronic orders, where 3D superconductivity is anomalously suppressed, allowing spin and charge stripe order to develop. Understanding this interplay remains a key challenge in cuprates, highlighting the necessity of external tuning for deeper insight. While in-plane uniaxial stress enhances superconductivity and suppresses stripe order, the effects of c -axis compression remains largely unexplored. Here, we use muon spin rotation ( μ SR) and AC susceptibility with an in situ piezoelectric stress device to investigate the spin-stripe order and superconductivity in LBCO-0.115 under c-axis compression. The measurements reveal a gradual suppression of the superconducting transition temperature ( T c ) with increasing c -axis stress, in stark contrast to the strong enhancement observed under in-plane stress. We further show that while in-plane stress rapidly reduces both the magnetic volume fraction ( V m ) and the spin-stripe ordering temperature ( T so ), c-axis compression has no effect, with V m and T so exhibiting an almost unchanged behavior up to the highest applied stress of 0.21 GPa. These findings demonstrate a strong anisotropy in stress response.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Order-parameter evolution in the Fulde-Ferrell-Larkin-Ovchinnikov phase

Here, we report on the temperature dependence of the spatially modulated spin-polarization amplitude ΔK spin , which is a hallmark of the superconducting Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) state. For that, we use 13 C nuclear magnetic resonance (NMR) spectroscopy performed on the organic conductor β" -(ET) 2 SF 5 CH 2 CF 2 SO 3 . From a comparison of our experimental results to a comprehensive modeling of the 13 C NMR spectra, we determine the evolution of ΔK spin upon condensation of the FFLO state. Further, the modeling of the spectra in the superconducting phase allows to quantify the decrease of the average spin susceptibility, stemming from the spin-singlet coupling of the superconducting electron pairs in the FFLO state of β" -(ET) 2 SF 5 CH 2 CF 2 SO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Simulation of the thermoelectric effect in a multi-metallic superconducting cavity

Superconducting radio-frequency accelerating cavities made with different material layers, such as copper, Nb or Nb₃Sn, are susceptible to thermoelectric effects due to differences in Seebeck coefficients between the metals. A temperature gradient across the surfaces can drive thermoelectric currents, which may impact the cavity performance. A layered Cu/Nb/Nb3Sn single-cell cavity was tested with cryocoolers in 2022. Three heaters were mounted on the cavity surface at different locations and three single-axis cryogenic fluxgate magnetometers were attached close to the cavity equator. A linear increase in the magnetic field was measured while increasing the heaters' power. The cavity setup was analyzed with COMSOL and the results showed a trend similar to that observed in the experiment. This contribution details the approach chosen for the simulation and some of the challenges encountered.

Accelerator Physics↗
DOE OSTI2021

Flat band carrier confinement in magic-angle twisted bilayer graphene

Abstract Magic-angle twisted bilayer graphene has emerged as a powerful platform for studying strongly correlated electron physics, owing to its almost dispersionless low-energy bands and the ability to tune the band filling by electrostatic gating. Techniques to control the twist angle between graphene layers have led to rapid experimental progress but improving sample quality is essential for separating the delicate correlated electron physics from disorder effects. Owing to the 2D nature of the system and the relatively low carrier density, the samples are highly susceptible to small doping inhomogeneity which can drastically modify the local potential landscape. This potential disorder is distinct from the twist angle variation which has been studied elsewhere. Here, by using low temperature scanning tunneling spectroscopy and planar tunneling junction measurements, we demonstrate that flat bands in twisted bilayer graphene can amplify small doping inhomogeneity that surprisingly leads to carrier confinement, which in graphene could previously only be realized in the presence of a strong magnetic field.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A planar defect spin sensor in a two-dimensional material susceptible to strain and electric fields

Abstract The boron-vacancy spin defect ( $${\,{{\mbox{V}}}}_{{{\mbox{B}}}\,}^{-}$$ V B − ) in hexagonal boron nitride (hBN) has a great potential as a quantum sensor in a two-dimensional material that can directly probe various external perturbations in atomic-scale proximity to the quantum sensing layer. Here, we apply first-principles calculations to determine the coupling of the $${\,{{\mbox{V}}}}_{{{\mbox{B}}}\,}^{-}$$ V B − electronic spin to strain and electric fields. Our work unravels the interplay between local piezoelectric and elastic effects contributing to the final response to the electric fields. The theoretical predictions are then used to analyse optically detected magnetic resonance (ODMR) spectra recorded on hBN crystals containing different densities of $${\,{{\mbox{V}}}}_{{{\mbox{B}}}\,}^{-}$$ V B − centres. We prove that the orthorhombic zero-field splitting parameter results from local electric fields produced by surrounding charge defects. This work paves the way towards applications of $${\,{{\mbox{V}}}}_{{{\mbox{B}}}\,}^{-}$$ V B − centres for quantitative electric field imaging and quantum sensing under pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electronic structure and exchange interactions in altermagnetic MnGeP 2 in the quasiparticle self-consistent G W approach

The quasiparticle self-consistent 𝐺⁡𝑊 method is used to study the electronic band structure, optical dielectric function, and exchange interactions in chalcopyrite, 𝐼⁢ ‾ 4 ⁢2⁢𝑑, structure MnGeP 2 . The material is found to be an antiferromagnetic semiconductor with a lowest direct gap of 2.44 eV at the Γ point and a lower indirect gap of 1.87 eV from Γ to 𝑀. The material is an altermagnet because the two magnetic atoms of opposite spin are related by a twofold rotation operation perpendicular to the main fourfold rotation inversion axis. The spin splittings along a low symmetry line like 𝑃⁢𝑁 is sizable while at k points on the diagonal mirror planes or on the twofold symmetry axes the spin splitting is zero. The exchange interactions are calculated using a linear response approach. The antiferromagnetic exchange interaction between nearest neighbors in the primitive unit cell is dominating and found to be slightly decreasing upon carrier doping but not sufficiently to change the interaction to become ferromagnetic. The bare (noninteracting) and interacting transverse spin susceptibilities, which provide interatomic site exchange interactions after averaging over the muffin-tin spheres, are calculated from the 𝐺⁡𝑊 band structure and wave functions. From these exchange interactions, the spin wave spectra are obtained along the high symmetry lines and the Néel temperature is calculated using the mean-field and Tyablikov estimations. The dielectric function and the optical absorption spectra are calculated including excitonic effects using the Bethe Salpeter equation. The exchange interactions around Mn Ge defect sites is also studied. While we find it can generate ferromagnetic interactions with neighboring spins, we did not find direct evidence of producing an overall ferromagnetic phase. First, if Mn antisites are introduced by exchanging Mn with a nearby Ge, the interactions stay largely antiferromagnetic. Second, when we add additional Mn, in other words in Mn-rich stoichiometry, the Mn Ge antisites produce a strong ferromagnetic interaction primarily with the Mn in the same basal plane but weaker ferromagnetic interaction with adjacent plane Mn. The interactions between regular lattice Mn stay antiferromagnetic as before and thus favor keeping the antiferromagnetic order along the [001] direction. Adding Mn antisites, however, does lead to a metallic band structure.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hydrostatic and Uniaxial Pressure Tuning of Iron-Based Superconductors: Insights into Superconductivity, Magnetism, Nematicity, and Collapsed Tetragonal Transitions

Iron-based superconductors are well-known for their intriguing phase diagrams, which manifest a complex interplay of electronic, magnetic and structural degrees of freedom. Among the phase transitions observed are superconducting, magnetic, and several types of structural transitions, including a tetragonal-to-orthorhombic and a collapsed-tetragonal transition. In particular, the widely-observed tetragonal-to-orthorhombic transition is believed to be a result of an electronic order that is coupled to the crystalline lattice and is, thus, referred to asnematic transition. Nematicity is therefore a prominent feature of these materials, which signals the importance of the coupling of electronic and lattice properties. Correspondingly, these systems are particularly susceptible to tuning via pressure (hydrostatic, uniaxial, or some combination). We review efforts to probe the phase diagrams of pressure-tuned iron-based superconductors, with a strong focus on our own recent insights into the phase diagrams of several members of this mate-rial class under hydrostatic pressure. These studies on FeSe, Ba(Fe 1-x Co x ) 2 As 2 , Ca(Fe 1-x Co x ) 2 As 2 and CaK(Fe 1-x Ni x ) 4 As 4 were, to a significant extent, made possible by advances of what measurements can be adapted to the use under differing pressure environments. We point out the potential impact of these tools for the study of the wider class of strongly correlated electron systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Roadmap for Photonics with 2D Materials

Triggered by advances in atomic-layer exfoliation and growth techniques, along with the identification of a wide range of extraordinary physical properties in self-standing films consisting of one or a few atomic layers, two-dimensional (2D) materials such as graphene, transition metal dichalcogenides (TMDs), and other van der Waals (vdW) crystals now constitute a broad research field expanding in multiple directions through the combination of layer stacking and twisting, nanofabrication, surface-science methods, and integration into nanostructured environments. Photonics encompasses a multidisciplinary subset of those directions, where 2D materials contribute remarkable nonlinearities, long-lived and ultraconfined polaritons, strong excitons, topological and chiral effects, susceptibility to external stimuli, accessibility, robustness, and a completely new range of photonic materials based on layer stacking, gating, and the formation of moiré patterns. These properties are being leveraged to develop applications in electro-optical modulation, light emission and detection, imaging and metasurfaces, integrated optics, sensing, and quantum physics across a broad spectral range extending from the far-infrared to the ultraviolet, as well as enabling hybridization with spin and momentum textures of electronic band structures and magnetic degrees of freedom. The rapid expansion of photonics with 2D materials as a dynamic research arena is yielding breakthroughs, which this Roadmap summarizes while identifying challenges and opportunities for future goals and how to meet them through a wide collection of topical sections prepared by leading practitioners.

2D materials↗
DOE OSTI2025

Unsupervised anomaly clustering via offset alignment in multivariate grid sensing data

Modern industries increasingly rely on multi-sensor technologies to acquire complex, high-dimensional data streams, enabling advanced monitoring and control systems. One critical application is online anomaly detection in electrical smart grids, where multivariate and multimodal sensing technologies play a vital role. However, detecting anomalies in such time-series data is challenging due to their inherent temporal dependencies and stochastic behavior. Traditional approaches based on supervised and semi-supervised learning methods depend on labeled datasets, which are often unavailable in real-world scenarios. While unsupervised methods have emerged as promising alternatives, these methods are highly susceptible to noise and outliers commonly present in sensing applications. Furthermore, deep learning-based anomaly detection methods, despite their performance, are often criticized for their black-box nature, limiting their applicability in safety-critical and online environments where interpretability and explainability are paramount. In this work, we propose an unsupervised anomaly clustering method leveraging a cyclic alignment-based offset detection algorithm for multivariate time-series signals. The proposed method is applied to multivariate data collected from vibrational, voltage, and magnetic field sensors deployed in a local grid substation. Our results demonstrate the robustness of the algorithm in accurately clustering various anomalies/events across different sensing modalities. Additionally, we compare the effectiveness of the proposed approach against a simple pattern-based anomaly detection method, which performs well for univariate data but fails to generalize to multivariate and multimodal time-series data.

Mukherjee, Subrata [ORNL] (ORCID:0000000309930338)↗
DOE OSTI2021

Pedestal collapse by resonant magnetic perturbations

Pedestal collapse (i.e., the complete loss of the edge transport barrier (ETB)) in DIII-D H-mode plasmas occurs when resonant magnetic perturbations (RMPs) penetrate the steep gradient region at the plasma edge. Normally, RMP driven magnetic islands can occur at the top and bottom of the H-mode pedestal and these islands generate conditions consistent with edge-localized-mode (ELM) suppression and density pump-out, respectively, based on nonlinear two-fluid MHD simulations. In contrast, MHD simulations show that the steep pressure gradient region between the top and bottom of the DIII-D pedestal is generally immune to resonant field penetration due to large local E × B and diamagnetic flows. By this fortuitous circumstance, the edge-transport-barrier and H-mode confinement can be maintained while achieving ELM suppression. However, pedestal collapse can occur in DIII-D when the screening flows are inadequate to prevent field penetration in the steep gradient region of the pedestal. Non-linear two-fluid MHD simulations support the role of resonant field penetration in pedestal collapse for DIII-D H-mode plasmas with weak edge E × B and diamagnetic screening flows. ITER will likely have weaker edge screening flows than present experiments due to its much larger size, making it more susceptible to resonant field penetration in the steep gradient region of the pedestal. Analysis of model ITER equilibria demonstrates that resonant field penetration in the steep pressure gradient region is possible for RMP levels of the order required for ELM suppression. The effect of such penetration on the ITER pedestal will depend sensitively on the resulting degree of island overlap.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Design of the Lanthanum hexaboride based plasma source for the large plasma device at UCLA

The Large Plasma Device (LAPD) at UCLA (University of California, Los Angeles) produces an 18 m long, magnetized, quiescent, and uniform plasma at a high repetition rate to enable studies of fundamental plasma physics. Here, we report on a major upgrade to the LAPD plasma source that allows for more robust operation and significant expansion of achievable plasma parameters. The original plasma source made use of a heated barium oxide (BaO) coated nickel sheet as an electron emitter. This source had a number of drawbacks, including a limited range of plasma density (≲4.0 × 10 12 cm −3 ), a limited discharge duration (∼10 ms), and susceptibility to poisoning following oxygen exposure. Further, the new plasma source utilizes a 38 cm diameter lanthanum hexaboride (LaB 6 ) cathode, which has a significantly higher emissivity, allowing for a much larger discharge power density, and is robust to exposure to air. Peak plasma density of up to 3.0 × 10 13 cm −33 in helium gas has been achieved. The typical operating pressure is ∼10 −5 Torr, while dynamic pressure can be achieved through the gas-puffing technique. Discharges as long as 70 ms have been produced, enabling a variety of long-time-scale studies of processes, such as turbulent particle transport. The new source has been in continuous operation for 14 months, having survived air leaks, power outages that led to rapid temperature changes on the cathode and heater, and planned machine openings. We describe the design, construction, and initial operation of this novel new large-area LaB6 plasma source.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Decoupling of peeling and ballooning thresholds for pedestal stability and reduction in ELM frequency via enhanced turbulence with edge electron cyclotron heating in DIII-D

Abstract The edge localized mode (ELM) frequency ( f ELM ) decreased by 63% when electron cyclotron heating (ECH) deposition location is shifted from ρ = 0.4 to ρ = 0.8 in DIII-D discharges where the power ratio between neutral beam injection (NBI) and ECH ( P NBI / P ECH ) is kept at ∼1. The performance of the pedestal in the ECH heated case is compared with a pure NBI reference discharge while keeping the total input power constant. All these discharges are performed at balanced input torque conditions. Furthermore, in the pure NBI discharge a strong decoupling of the peeling–ballooning (PB) thresholds is observed. The PB decoupling is preserved when the ECH is deposited at ρ = 0.8 and P NBI / P ECH ∼ 1, while the thresholds manifest a closed stability boundary when the ECH is deposited at ρ = 0.4. The inter-ELM pedestal recovery time is considerably larger for the ECH at ρ = 0.8 case. Increased pedestal turbulence is observed in beam emission spectroscopy (BES), Doppler backscattering and magnetic diagnostics for the ECH at the ρ = 0.8 case. Strong growth of a TEM-like mode is observed in BES and the mode growth is correlated with the decrease in f ELM . In view of these observations, the increased pedestal turbulence seems to be the plausible reason behind the delayed pedestal recovery following an ELM event in the ECH at ρ = 0.8 case, and the preservation of PB decoupling through temperature pedestal profile widening. TRANSP interpretative simulations show that the ECH at the ρ = 0.8 case is more susceptible to ITG/TEM turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

A snapshot review—Fluctuations in quantum materials: from skyrmions to superconductivity

Abstract By measuring a linear response function directly, such as the dynamic susceptibility, one can understand fundamental material properties. However, a fresh perspective can be offered by studying fluctuations. This can be related back to the dynamic susceptibility through the fluctuation–dissipation theorem, which relates the fluctuations in a system to its response, an alternate route to access the physics of a material. Here, we describe a new X-ray tool for material characterization that will offer an opportunity to uncover new physics in quantum materials using this theorem. We provide details of the method and discuss the requisite analysis techniques in order to capitalize on the potential to explore an uncharted region of phase space. This is followed by recent results on a topological chiral magnet, together with a discussion of current work in progress. We provide a perspective on future measurements planned for work in unconventional superconductivity. Graphical abstract We describe a new X-ray tool for material characterization that will offer an opportunity to uncover new physics in quantum materials using coherent, short-pulsed X-rays. We provide details of the method and discuss the requisite analysis techniques in order to capitalize on the potential to explore an uncharted region of phase space. This is followed by recent results on a topological chiral magnet, together with a discussion of current work in progress. We provide a perspective on future measurements planned for work in unconventional superconductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Halide sublattice dynamics drive Li-ion transport in antiperovskites

Here, in this work, we resolve how proton dynamics and halide mixing enhance or impede ionic conduction in protonated lithium antiperovskites (pLiAP) at compositions near the eutectic points of the halide salts. As a material class, pLiAPs of the form Li 3-x OH x X, (X = Cl, Br) show vast compositional design freedom; however, the resulting properties are susceptible to synthesis and processing methodologies. Proton incorporation and halide mixing stabilize the perovskite cubic phase at low temperatures (<50 °C) and using halide mixtures near the eutectic points (~250 to 300 °C) offer possibilities of lower temperature and faster synthesis and processing conditions (<1 h). Mixed-halide compositions such as Li 2 OHCl 0.37 Br 0.63 lead to a 30-fold improvement in room temperature ionic conductivity of a single halide structure, 1.5 × 10 -6 vs. 4.9 × 10 -8 S cm -1 (Li 2 OHCl). We combine infrared spectroscopy and nuclear magnetic resonance with first-principles density functional theory calculations to deconvolute halide mixing effects from local proton dynamics on Li-ion transport. In contrast to what has been supposed, our findings suggest that the halide sublattice dynamics, besides the OH rotation, correlate strongly with the fast-ion conduction at high temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Gauge-free duality in pure square spin ice: Topological currents and monopoles

We consider pure square spin ice, that is, square ice, where only nearest neighbors are coupled. The gauge-free duality between the perpendicular and collinear structure leads to a natural description in terms of topological currents and charges as the relevant degrees of freedom. That, in turn, can be expressed via a continuous field theory where the discrete spins are subsumed into entropic interactions among charges and currents. This approach produces structure factors, correlations, and susceptibilities for spins, monopoles, and currents. It also generalizes the height formalism of the disordered ground state to non-zero temperature. The framework can be applied to the zoology of recent experimental results, especially realizations on quantum annealers, and can be expanded to include longer range interactions.

36 MATERIALS SCIENCE↗