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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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DOE OSTI2023

A Sub-Electron-Noise Multi-Channel Cryogenic Skipper-CCD Readout ASIC

The MIDNA application specific integrated circuit (ASIC) is a skipper-CCD readout chip fabricated in a 65 nm LP-CMOS process that is capable of working at cryogenic temperatures. The chip integrates four front-end channels that process the skipper-CCD signal and performs differential averaging using a dual slope integration (DSI) circuit. Each readout channel contains a pre-amplifier, a DC restorer, and a dual-slope integrator with chopping capability. The integrator chopping is a key system design element in order to mitigate the effect of low-frequency noise produced by the integrator itself, and it is not often required with standard CCDs. Each channel consumes 4.5 mW of power, occupies 0.156 mm${^2}$ area and has an input referred noise of 2.7${\mu\nu}_{rms}$. It is demonstrated experimentally to achieve sub-electron noise when coupled with a skipper-CCD by means of averaging samples of each pixel. Here, sub-electron noise is shown in three different acquisition approaches. The signal range is 6000 electrons. The readout system achieves 0.2${e^{-}}$ RMS by averaging 1000 samples with MIDNA both at room temperature and at 180 Kelvin.

1/f noise↗
DOE OSTI2025

Standard Library Plant Controller Model Specification for a Grid-Forming Hybrid Control Inverter-Based Resource (REPCGFM_C1)

This document describes a standard library plant controller model to interface with the grid-forming hybrid control inverter-based resource (IBR) model. The initial version of model specification was jointly developed by Pacific Northwest National Laboratory (PNNL), Tesla Energy, and EPRI, and it was revised multiple times later to incorporate suggestions from WECC MVS members. Tesla Energy provided main control algorithms to support the development of this model specification. This standard library model is developed to help the utility industry better understand the GFM technology. The model could be used to represent equipment for long-term planning studies where vendor-specific models are not available. As equipment matures and improves, standard library models will be updated to capture the new functionalities of GFMs. It is not intended that these models will always remain representative of all future GFM technologies.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Standard Library Grid-Forming Hybrid Control Inverter-Based Resource Model Specification (REGFM_C1)

This document describes a standard library grid-forming (GFM) hybrid control inverter-based resource (IBR) model. The GFM hybrid control approach implements both a typical GFM control and a typical grid-following (GFL) control inside one single inverter simultaneously, so that it can take advantage of both methods without comprising the benefits of a typical GFM. The initial version of model specification was jointly developed by Pacific Northwest National Laboratory (PNNL), Tesla Energy, and EPRI, and it was revised multiple times later to incorporate suggestions from WECC MVS members. Tesla Energy provided main control blocks to support the development of this model specification. This standard library model is developed to help the utility industry better understand the GFM technology. The model could be used to represent equipment for long-term planning studies where vendor-specific models are not available. As equipment matures and improves, standard library models will be updated to capture the new functionalities of GFMs. It is not intended that these models will always remain representative of all future GFM technologies.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Separation of infrared and bulk in thermal QCD

A new thermal regime of QCD, featuring decoupled scale-invariant infrared glue, has been proposed to exist both in pure-glue (N f =0) and “real-world” (N f =2+1 at physical quark masses) QCD. In this IR phase, elementary degrees of freedom flood the infrared, forming a distinct component independent from the bulk. This behavior necessitates non-analyticities in the theory. In pure-glue QCD, such non-analyticities have been shown to arise via Anderson-like mobility edges in Dirac spectra (λ IR = 0, ±λ A ≠ 0), as manifested in the dimension function d IR (λ). Here, we present the first evidence, based on lattice QCD calculation at a=0.105 fm, that this mechanism is also at work in real-world QCD, thus supporting the existence of the proposed IR regime in nature. An important aspect of our results is that, while at T = 234 MeV we find a dimensional jump between zero modes and lowest near-zero modes very close to unity (d IR = 3 to d IR ≃ 2), similar to the IR phase of pure-glue QCD, at T = 187 MeV we observe a continuous λ-dependence. This suggests that thermal states just above the chiral crossover are non-analytically (in T) connected to thermal state at T = 234 MeV, supporting the key original proposition that the transition into the IR regime occurs at a temperature strictly above the chiral crossover.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

CyDER: A Cyber Physical Co-simulation Platform for Distributed Energy Resources in Smartgrids

The CyDER project aimed at developing an open-source, modular and scalable co-simulation platform for power grids with large shares of Distributed Energy Resources (DERs). The project partners are the Lawrence Berkeley National Lab (LBNL), Lawrence Livermore National Lab (LLNL), PG&E, SolarCity, and ChargePoint. The prime recipient is LBNL; SolarCity and ChargePoint were partners for the project’s first two years. Increased DER integration introduces a number of challenges in power grid operation including a more dynamic interaction between the transmission grid and distribution grids, and increased modeling complexity. Although specialized software exists to precisely model different components of the power system, it is far from trivial to integrate all various models and perform a holistic simulation. Instead of replicating all models in a common simulation program, a commonly accepted approach to tackle this model diversity is to couple third-party simulators and models through a co-simulation platform that coordinates information exchange among the various components. Following this line of research, this project’s objective was to develop a co-simulation platform based on a widely accepted industrial standard called Functional Mockup Interface (FMI). Within this process, the project developed models compliant with the FMI standard, called Functional Mockup Units (FMUs), and used them to perform various operational and planning power system analyses. Relying and building upon an industrial standard is the main differentiation of this project compared with previous or parallel efforts in the co-simulation area. Particular emphasis was put on delivering software utilities to facilitate setting up and running co-simulations by end-users. Furthermore, a strong aspect of this project is demonstrating that co-simulation techniques can be used to perform Hardware-in-the-Loop (HIL) simulations that couple software components (e.g., simulated models) with hardware components (e.g., real devices such PV systems and batteries). The long-term goal of CyDER project is to help establish FMI as a powerful standard for co-simulation and promote adoption by electric utilities and other interested stakeholders. The main accomplishments of the project include the development of several FMUs including distribution and transmission grid models, PV inverters with Volt/Var/Watt controllers, batteries, and predictive optimal controllers. Additionally, a unique software package was developed, called SimulatorToFMU, which is capable of exporting any Python-driven simulator or Python script as an FMU. This is an important contribution towards establishing FMI as one of the main co-simulation standards, because more and more third-party programs for sub-system modeling and simulation are delivered with Python APIs. The CyDER platform was used to perform PV hosting capacity analyses in real utility feeders with and without smart inverter controls, battery storage, and EV charging. Smart inverter controls include conventional Volt/Var/Watt controls for reactive power support and active power curtailment, but also predictive controls that optimize the charging and discharging profile of the battery connected on the DC side in order to minimize the customer’s economic benefit. Finally, an important result of this project is delivering an experimental setup that consists of residential-scale PV inverters with battery storage, a real-time grid simulator with an ideal voltage source as grid emulator, and micro Phasor Measurement Units (PMUs). All these components and additional software modules are coupled to one another using the FMI standard and can be co-simulated with the CyDER platform.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Cybersecurity Platform and Certification Framework Development for Extreme Fast Charging (XFC)-Integrated Charging Ecosystem (Final Project Report)

This report summarizes a pioneering effort in Electric Vehicle charging infrastructure ecosystem cybersecurity requirements, assessment methodologies, functional verification, as well as embodiment of the key technologies in the form of hardware and software tools being made available to the public. EPRI led a team of experts, as well as a stakeholder coalition encompassing all key actors in the EV charging infrastructure ecosystem that includes eXtreme Fast Charging (XFC) equipment (defined as 200kW or above). EV charging infrastructure in the United States is a patchwork of networks that have continued to grow organically and have been designed to serve the charging needs of the EV owners, who are their customers. In doing so, each network provider, as well as their connected entities such as the cloud Electric Vehicle Service Providers or EVSPs, utility back office, utility AMI networks, payment networks, as well as Original Equipment Manufacturer (EV manufacturer) telematics networks, have designed systems that may work well individually, but no single entity is responsible for the entire ecosystem to be secure in terms of data exchange. Furthermore, there is no uniformity in how each actor has implemented the cybersecurity requirements since no system-wide cybersecurity requirements existed prior to this project. The final project report describes the technical approach guided by the EV charging infrastructure cybersecurity working group, convened specifically for this project. The technical approach included definition of requirements at the ecosystem level, treated as a ‘system of systems’, and then passed down to individual systems (EVSE, EV, cloud EVSP, utility, and the payment networks), followed by developing the cybersecurity risk and vulnerability assessment methods, that were later applied to real-world cyber-physical systems at EPRI, ANL, and NREL laboratories, to validate both the process and the results. Finally, in a spotlight over the most vulnerable equipment, which is the EV charge station (AC or DC), the team developed a multi-layer cybersecurity implementation in the embedded domain embodied by the open-source Secure Network Interface Card (SNIC) demonstrating the various ways in which the infrastructure can be secured protecting against the identified attack surfaces. Finally, the entire process of EV infrastructure cybersecurity assessment was encapsulated in the Electric Vehicle Charging Cybersecurity Management (EVC2M) online GUI-based tool, that is expected to be released to the public. The report presents the objectives, the technical approach, the key results, and recommendations for future work.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Characterization of Electronic Stress-Induced Changes in Multilayer MoS 2

Transition metal dichalcogenides like molybdenum disulfide (MoS 2 ) are compelling for next-generation electronic devices. In this work, we investigate the impact of electronic stress on MoS 2 to illustrate that observational and phenomenological information on multiple devices can be useful to describe changes in the device, and caution against the rationalization of paltry results as representative or correlative to device behavior. Here, we stress MoS 2 by applying a sustained 20 V DC bias to study the material’s response. Post-stress electronic characterization revealed nonuniform shifts in current–voltage (I–V) behavior alongside microscale changes. Complementary mechanical, spectroscopic, and scanning microwave impedance measurements showed that stress-induced features locally modulate stiffness, surface potential, Raman intensity, and charge carrier density. We correlated I–V behavior with morphological features (wrinkles, tears, folds, height) and device-level geometry (MoS 2 overlap with electrodes, channel area, contact length) on 50 test structures across five chips to move beyond anecdotal conclusions. We found no universal correlations before DC stress. However, device-level geometry was correlated with I–V behavior after DC stress, suggesting that electrode contacts play a more dominant role than morphology in determining performance. Delamination and thinning induced by DC stress led to localized reductions in charge carrier density within the affected regions. Further, delamination and thinning appear to map to I–V device performance in a few samples, but the correlation is lost when a larger sample size is considered. This suggests significant sample-to-sample variability in surface electronic states of the test structures. We also discuss how environmental factors introduced during fabrication may contribute to the observed heterogeneous device response. Progress will require high-resolution, multimodal analysis across many samples constructed under controlled, clean conditions. By building data sets that capture variability, we can better identify the true drivers of performance.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Brochure for the DOE Office of Science Workshop on Envisioning Frontiers in AI and Computing for Biological Research

In February of 2025 a joint ASCR/BER workshop was held to identify key transformational research directions for understanding biology using artificial intelligence (AI), digital twins and high-performance (HPC) computational methods to facilitate scientific discovery and innovation in support of the Department of Energy mission. AI technologies offer exciting new groundbreaking methods to analyze large volumes of complex biological data, thereby greatly accelerating the ability to understand, predict, and design biological processes for beneficial purposes. In the laboratory, the bridging of AI-enabled automated experimental technologies, HPC and digital twins will provide potent tools for researchers to explore the fundamental nature of biology and harness its inherent metabolic potential for a variety of beneficial purposes. The focus of this workshop was on how high-performance computational methods can impact this objective by exploring digital twins, foundational models, and data-driven approaches with applications to advance automated laboratory experiments, modeling of complex living systems and engineering new functions into plants and microbial systems relevant to DOE mission. Workshop attendees with expertise in plant science, microbiology, mathematics, computer science, and AI assessed the current state of the science, trends, and AI challenges at the interface of plant and microbial systems biology and computational science to identify opportunities for high-impact research. This collaborative effort capitalized on ASCR's advancements in applied mathematics, computer science, and Exascale systems, and BER's expertise in basic genomics-enabled research on DOE relevant plant and microbial systems. The workshop culminated in four key priority research directions to guide future research and development within DOE Office of Science programs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Mixed-Flux Techniques for Rational Synthesis and Structural Control in Silver Chalcogenides

The functionality of materials is intrinsically linked to their structures, an axiom encapsulated in the principle of structure-property relationships. The pinnacle of materials design is the tailoring of its structure for a specific function, which requires the ability of rational synthesis and the development of synthesis science. This idea, however, remains elusive for the synthesis of complex extended solids. A major obstacle is the difficulty in using established chemical principles selectively to control reaction paths and favor certain structural patterns over numerous other possible results. In this context, we are developing a synthesis science approach that facilitates the control of the structure and bonding to create new structures. This is achieved by employing a two-component flux consisting of mixed hydroxides and halides as the reaction medium. This enables reaction conditions that allow better control of the structure dimensionality and composition by manipulating the temperature and solvent basicity (via the flux component ratio). Here, we demonstrate the efficacy of this method in controlling their structural motifs to arrive at 23 unreported compositions and 6 unique structure types. These materials are expected to exhibit a broad range of properties, from metallic to semiconducting, with calculations suggesting the potential for emergent phenomena such as Dirac semimetals. The reaction paths afforded by these mixed fluxes establish a direct correlation between the synthetic variables and properties, providing significant insight into a broadly applicable approach for new materials.

Zhou, Xiuquan [Argonne National Laboratory (ANL), ↗
DOE OSTI2026

Titanium alloy response sensitivity to variations in spectral reconstructions of National Ignition Facility xenon line-emission x-ray sources

Thermomechanical shock experiments on the National Ignition Facility (NIF) aim to study high strain rate dynamic material response. In such experiments, the NIF laser is used to generate high fluence x-ray emission sources, which irradiate material samples of interest. Under sufficiently high x-ray energy deposition, thermomechanical impulses are generated in the materials. While it is known that the characteristics of x-ray generated impulses vary as a function of incident x-ray spectra, it remains unclear how spectral assumptions and uncertainties in NIF spectral reconstructions affect our interpretation of impulsive loading. Here, in this paper, we simulate the response of a standard titanium alloy baseline sample to synthetic analytically derived and measured NIF xenon line-emission x-ray sources with a radiation hydrodynamics code. We vary the source spectral characteristics based on different source reconstruction techniques to understand the resulting variation in baseline sample response and compare the simulated response with experimental results. We find that the response is highly sensitive to assumptions made about the spectral contents and that knowledge of spectral uncertainties bounds our understanding of the resulting material response. The results of this effort help to extend our ability to use baseline material samples to extract quantitative properties from x-ray experiments on the NIF.

Alloys↗
DOE OSTI2025

Technical Assessment of the Application of Digital Twin and Prognostic Tools for Condition Monitoring

This report was prepared for the U.S. Nuclear Regulatory Commission (NRC) to present use cases of the application of advanced technologies toward meeting the current and future regulatory requirements for maintenance and condition monitoring of structures, systems, and components (SSCs). The advanced technologies considered in this work, collectively referred to as digital twin (DT) technologies, are advanced sensors and instrumentation, data analytics, machine learning and artificial intelligence (ML/AI), and physics-based models. The report presents two use cases of reactor coolant pumps (RCPs) and heat pipes in nuclear power plants (NPPs) with technical and regulatory considerations and opportunities in using advanced technologies for conditional monitoring. Key findings from the exploration of these considerations are as follows: - Uncertainties in sensor data and model predictions must be rigorously addressed through validation and verification processes - Regulatory compliance is paramount, necessitating data driven models to be developed in line with existing codes and standards, as well as considering potential future guidelines for advanced reactors - Explainability and transparency in ML/AI models are essential for developing operator trust and regulatory review, including methods that enhance the interpretability of complex data-driven predictions - Condition monitoring programs must be evaluated for their effectiveness in reducing maintenance-preventable function failures (MPFF) and aligning with plant performance criteria - The deployment of advanced technologies for condition monitoring could lead to a transition from periodic to continuous monitoring, thereby optimizing maintenance schedules - Collaborative efforts between industry stakeholders, regulatory bodies, and technology developers are crucial for the successful adoption of advanced technologies for condition monitoring systems in nuclear facilities In summary, the introduction of advanced technologies into condition monitoring programs represents a significant leap forward in the domain of NPP maintenance. By harnessing the capabilities of advanced sensors, data analytics, and ML/AI, NPP operators can transition from a time-based to a condition-based maintenance approach. This shift can potentially enhance the reliability and safety of critical plant components while optimizing maintenance efforts and minimizing unnecessary outages. The NRC is continuing to explore the regulatory aspects of advanced technologies as part of inservice inspection and inservice testing (ISI and IST) programs by pursuing additional research in this technical area.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

Influence of the tensor force on the microscopic heavy-ion interaction potential

The tensor interaction is known to play an important role in the nuclear structure studies of exotic nuclei. However, most microscopic studies of low-energy nuclear reactions neglect the tensor force, resulting in a lack of knowledge concerning the effect of the tensor force on heavy-ion collisions. An accurate description of the heavy-ion interaction potential is crucial for understanding the microscopic mechanisms of heavy-ion fusion dynamics. Furthermore, the building blocks of the heavy-ion interaction potential in terms of the ingredients of the effective nucleon-nucleon interaction provides the physical underpinnings for connecting the theoretical results with experiment. The tensor force has never been incorporated for calculating the nucleus-nucleus interaction potential. The theoretical study of the influence of the tensor force on heavy-ion interaction potentials is required to further our understanding of the microscopic mechanisms entailed in fusion dynamics. The full Skyrme tensor force is implemented into the static Hartree-Fock and dynamic density-constrained time-dependent Hartree-Fock (DC-TDHF) theory to calculate both static (frozen density) and dynamic microscopic interaction potentials for reactions involving exotic and stable nuclei. The static potentials are found to be systematically higher than the dynamical results, which are attributed to the microscopic dynamical effects included in TDHF. We also show that the dynamical potential barriers vary more significantly by the inclusion of tensor force than the static barriers. The influence of isoscalar and isovector tensor terms is also investigated with the TIJ set of forces. For light systems, the tensor force is found to have an imperceptible effect on the nucleus-nucleus potential. However, for medium and heavy spin-unsaturated reactions, the potentials may change from a fraction of an MeV to almost 2 MeV by the inclusion of tensor force, indicating a strong impact of the tensor force on subbarrier fusion. The tensor force could indeed play a large role in the fusion of nuclei, with spin-unsaturated systems seeing a systematic increase in ion-ion barrier height and width. Furthermore, this fusion hindrance is partly due to static, ground-state effects from the inclusion of the tensor force, though additional hindrance appears when studying nuclear dynamics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Non-Altermagnetic Origin of Exchange Bias Behaviors in Incoherent RuO 2 /Fe Bilayer Heterostructures

Initially identified as a promising altermagnetic (AM) candidate, rutile RuO 2 has since become embroiled in controversy due to contradictory findings of modeling and measurements of the magnetic properties of bulk crystals and thin films. For example, despite observations of a bulk nonmagnetic state using density functional theory, neutron scattering, and muon spin resonance measurements, patterned RuO 2 Hall bars and film heterostructures display magnetotransport signatures of magnetic ordering. Among the characteristics routinely cited as evidence for AM is the observation of exchange bias (EB) in an intimately contacted Fe-based ferromagnetic (FM) layer, which can arise due to interfacial coupling with a compensated antiferromagnet. Here, within this work, the origins of this EB coupling in Ru-capped RuO 2 /Fe bilayers are investigated using polarized neutron diffraction, polarized neutron reflectometry, cross-sectional transmission electron microscopy, and super conducting quantum interference device measurements. These experiments reveal that the EB behavior is driven by the formation of an iron oxide interlayer containing Fe 3 O 4 that undergoes a magnetic transition and pins interfacial moments within Fe at low temperature. These findings are confirmed by comparable measurements of Ni-based heterostructures, which do not display EB coupling, as well as magnetometry of additional Fe/Ru bilayers that display oxide-driven EB coupling despite the absence of the epitaxial RuO 2 layer. While these results do not directly refute the possibility of AM ordering in RuO 2 thin films, they reveal that EB, and related magnetotransport phenomena, cannot alone be considered evidence of this characteristic in the rutile structure due to interfacial chemical disorder.

RuO2↗
DOE OSTI2025

Life Cycle Cost Analysis of Prestressed Concrete Poles Subjected to Wind, Surges, and Waves

Prestressed concrete (PC) poles are becoming popular choices to support coastal power transmission systems. However, the existing literature does not offer a detailed analysis of the effectiveness of PC poles in terms of long-term vulnerabilities and the direct and indirect costs. This is due to (1) lack of fragility models for PC poles and (2) lack of probabilistic wind, storm surge, and wave models in coastal settings. In this study, we address these gaps through a series of Monte Carlo simulations to estimate fragility of PC poles as a function of age and hazard (wind, surges, and waves) intensity, and the development of a probabilistic hazard model based on 10,000 years of synthetic tropical cyclone data. The probabilistic hazard model is used in conjunction with high-resolution hydrodynamic models to generate realizations of coastal wind, storm surges, and waves for the Louisiana and Mississippi coasts. A comprehensive life cycle cost analysis for a service life of 70 years considering direct and indirect losses is conducted to compare the performance of a transmission line located in Pascagoula, Mississippi, when wood poles are replaced by PC poles. Results showed that aging has a minor effect on the reliability of PC poles, highlighting the advantages of replacing wood poles with PC poles, especially in coastal areas. In addition, PC poles are significantly more cost-effective compared with wood poles over their life cycle, leading to an estimated saving of $11.55 million (68.17% reduction). The results of this study provide key insight to inform decision-making processes to keep the coastal power grids resilient and cost-effective against future storm hazards.

natural disasters↗
DOE OSTI2025

Developing Lanthanide-Nitrate Cluster Chemistry toward Rare Earth Separations

Nitrate-decorated hexamers with a [Ln 6 (μ 6 -O)(μ 3 –OH) 8 ] 8+ core have been reported for nearly every lanthanide ion and are used as precursors for the assembly of functional metal–organic frameworks. Yet, few studies have examined the correlation between the solution and solid-state species, and the formation of mixed-metal clusters. Toward this end, a series of homo- and heterometal lanthanide nitrate hexamers was prepared via pH adjustment of aqueous lanthanide nitrate solutions. Examination of the homometallic europium solutions using Small Angle X-ray Scattering and nESI-MS showed that lower order complexes dominate lanthanide speciation in nitrate media. Yet, powder X-ray diffraction data of the precipitated phase confirmed the formation of [Ln 6 (μ 6 -O)(μ 3 -OH) 8 (NO 3 ) 6 (H 2 O) 12 ]·2(NO 3 )·n(H 2 O), Ln 6 , for Ln = Eu and Tb. For heterometal systems, analysis of the solid-state product by ICP–MS showed the selective incorporation of the heavier rare earths into Ln 6 . Selectivity was quantified by calculating an average separation factor, which is defined as the ratio of recovery factors of both metals. Further examination of the luminescence behavior of mixed metal [Tb 6–x Eu x (μ 6 -O)(μ 3 -OH) 8 (NO 3 ) 6 (H 2 O) 12 ]·2(NO 3 )·n(H 2 O), with x = 1.1–3.6, showed that the relative intensities of the peaks at 489 nm (terbium, 5 D 4 → 7 F 6 ) and 690 nm (europium, 5 D 0 → 7 F 4 ) trend with the percent incorporation of europium and terbium into the cluster.

anions↗
DOE OSTI2025

Predicted Ferromagnetism in Discovered Co–Bi Binary Phases

Binary solid-state materials offer unique insight into how the interplay of factors such as stoichiometry and bonding interactions affects magnetism and electronic properties. In this work, we considered systems where a transition metal provides the spin moment and a heavy main group element bolsters strong spin–orbit coupling. Within this context, cobalt, a known component of permanent magnets, and bismuth, functionally the heaviest element stable to radioactive decay, form a compelling combination. The Co–Bi system has been previously shown to exhibit superconductivity in a phase recovered from high pressure. We expected the Co−Bi system could also be ferromagnetic, resulting in two sets of compounds within one chemical system, one superconducting and one ferromagnetic. Subsequently, we investigated the Co–Bi system through both experimental and theoretical approaches to discover new candidates for permanent magnets. Ab initio random structure searching calculations identified five new compounds with diverse structural motifs that may form at higher pressures than previously reported. Experimental high-pressure synthesis yielded four compounds: α-CoBi, α-CoBi 2 , β-CoBi, and β-CoBi 2 . Three of these phases, α-CoBi 2 , β-CoBi, and β-CoBi 2 , were consistent with the calculated structures, corresponding to a 60% success rate for our structure search and underscoring the strength of combining computation with experiment. Theory predicts β-CoBi and β-CoBi2 are ferromagnetic, with β-CoBi possessing larger magnetocrystalline anisotropy energy than familiar permanent magnets such as CoPt and Nd–Fe–B. These results suggest the Co–Bi system could be a platform for understanding the factors that underpin magnetism and, to an extent, superconductivity in a chemically simple binary system.

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

Magnetocapacitance effect and magnetoelectric coupling in type-II multiferroic HoFeWO 6

We have investigated the multiferroicity and magnetoelectric (ME) coupling in HoFeWO 6 . With a noncentrosymmetric polar structure (space group Pna2 1 ) at room temperature, this compound shows an onset of electric polarization with an antiferromagnetic ordering at the Néel temperature (T N ) of 17.8 K. The magnetic properties of the polycrystalline samples were studied by DC and AC magnetization and heat capacity measurements. The metamagnetic behavior at low temperatures was found to be directly related to the dielectric properties of the compound. In particular, field-dependent measurements of capacitance show a magnetocapacitance (MC) effect with double-hysteresis loop behavior in direct correspondence with the magnetization. Our x-ray diffraction results show the Pna2 1 structure down to 8 K and suggest the absence of a structural phase transition across T N . Soft x-ray absorption spectroscopy and soft x-ray magnetic circular dichroism (XMCD) measurements at the Fe L 2,3 and Ho M 4,5 edges revealed the oxidation state of Fe and Ho cations to be 3+. Fe L 2,3 XMCD further shows that Fe 3+ cations are antiferromagnetically ordered in a noncollinear fashion with spins arranged 90° with respect to each other. Our findings show that HoFeWO 6 is a type-II multiferroic exhibiting a MC effect. Furthermore, the observed MC effect and the change in polarization by the magnetic field, as well as their direct correspondence with magnetization, further support the strong ME coupling in this compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗