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At least 145 records · Page 8

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DOE OSTI2020

The Dirac equation as a model of topological insulators

The Dirac equation with a spatially dependent mass can be used as a simple, exactly soluble, continuum model of a three-dimensional Topological Insulator. For a bulk system, the sign of the mass determines the parity at the only time-reversal point ( k _ = 0 ) and, thus, leads to the designation of the bulk as being topologically trivial or non-trivial. Since the mass changes sign at the interface between a topologically trivial and non-trivial materials, topological surface states appear on that boundary. We present that electron scattering experiments may provide an alternate probe of the topological character of the surface states. For infinitely thick slabs, the states on the opposite sides of the slab decouple. The spatial decoupling results in the surface states become gapless, non-degenerate and, due to the Rashba spin–orbit coupling generated by the loss of inversion symmetry, exhibit spin-momentum locking. We review several characteristic properties of the topological surface states which are dependent on the topological quantum numbers and show that, using this model, they can be calculated exactly using simple approaches.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

A Review of Behind-the-Meter Solar Generation Modeling and Forecasting

Solar photovoltaic systems largely integrated within the distribution grid are operated 'behind-the-meter' and power generation cannot be directly monitored by most utilities. The increasing penetration of behind-the-meter solar photovoltaic systems can deter efficient network and market operations due to variability and uncertainty in net load, which is exacerbated by limited visibility and the difficulty in analyzing the hosting capacity. Risk introduced by behind-the-meter solar contributions may hinder reliable and secure grid operations due to biased system monitoring and forecasts. Accurate behind-the-meter estimations, together with capacity and specification forecasts, thus play a key role in balancing supply and demand and this article reviews the pertinent literature, identifying key characteristics and predictive methods for efficient behind-the-meter solar photovoltaic generation. Forecasting is central to methods herein. The fundamental characteristics of behind-the-meter solar forecasting, including which methods are applicable for scenario-driven use cases, are driven by the metrics most useful for system-wide performance evaluation. To this aim, the literature is reviewed with a focus on forecasting applications for aggregate, regional behind-the-meter generation useful to bulk system and utility operations. As distinguished from net load forecasting, subtleties in these coincident tasks are explored before concluding with recommendations for current practice and future implementations.

behind-the-meter↗

DOE OSTI2017

Reorientation of the diagonal double-stripe spin structure at Fe 1+y Te bulk and thin-film surfaces

Here, establishing the relation between ubiquitous antiferromagnetism in the parent compounds of unconventional superconductors and their superconducting phase is important for understanding the complex physics in these materials. Going from bulk systems to thin films additionally affects their phase diagram. For Fe 1+y Te, the parent compound of Fe 1+y Se 1$-x$ Tex superconductors, bulk-sensitive neutron diffraction revealed an in-plane oriented diagonal double-stripe antiferromagnetic spin structure. Here we show by spin-resolved scanning tunnelling microscopy that the spin direction at the surfaces of bulk Fe 1+y Te and thin films grown on the topological insulator Bi 2 Te 3 is canted out of the high-symmetry directions of the surface unit cell resulting in a perpendicular spin component, keeping the diagonal double-stripe order. As the magnetism of the Fe d-orbitals is intertwined with the superconducting pairing in Fe-based materials, our results imply that the superconducting properties at the surface of the related superconducting compounds might be different from the bulk.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Power system effects and mitigation recommendations for DER cyberattacks

Extensive deployment of interoperable distributed energy resources (DER) is increasing the power system cyber security attack surface. National and jurisdictional interconnection standards require DER to include a range of autonomous and commanded grid‐support functions, which can drastically influence power quality, voltage, and bulk system frequency. Here, the authors investigate the impact to the cyber‐physical power system in scenarios where communications and operations of DER are controlled by an adversary. The findings show that each grid‐support function exposes the power system to distinct types and magnitudes of risk. The physical impact from cyber actions was analysed in cases of DER providing distribution system voltage regulation and transmission system support. Finally, recommendations are presented for minimising the risk using engineered parameter limits and segmenting the control network to minimise common‐mode vulnerabilities.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

How Interface Evolution at the Nanoscale Dictates Protonic Ceramic Cell Behavior

Understanding the effects of heterointerfaces in nanodevices remains a challenge in interface engineering for systems applied in solid oxide fuel cells, catalysis, sensors, and memristors [1]. Previous studies have shown that the presence of interfaces in ceramic oxide nanodevices affects their impedance properties compared to bulk systems [2]. In this work, we analyze a thin-film model system designed to study the interfaces between representative electrode and electrolyte materials employed in protonic ceramic electrochemical cells for the reversible conversion of hydrogen o electricity. The investigated device features a 21-layer architecture that alternates between an electrode material PBSCF (PrBa 0.5 Sr 0.5 Co 1.5 Fe 0.5 O 5+ϵ ) and a proton-conducting electrolyte BZY (BaZr 0.8 Y 0.2 O 3-δ ), with uniform 20 nm thickness for each layer. Here, the device was fabricated using Pulsed Laser Deposition (PLD) and supported on a conductive Nb-doped STO (Nb-SrTiO 3 ) substrate.

dos Santos, Gabriel T. [Northwestern University, E↗

DOE OSTI2019

PV Cyber Security Research (Final Report)

Extensive deployment of interoperable distributed energy resources (DER) on power systems is increasing the power system cyber security attack surface. National and jurisdictional interconnection standards require DER to include a range of autonomous and commanded grid support functions which can drastically influence power quality, voltage, and bulk system frequency. This project was split into two phases. The first provided a survey and roadmap of the cybersecurity for the solar industry. The second investigated multiple PV cybersecurity research and development (R&D) concepts identified in the first phase. In the first year, the team created a roadmap for improving cybersecurity for distributed solar energy resources. This roadmap was intended to provide direction for the nation over the next five years and focused on the intersection of industry and government and recommends activities in four related areas: stakeholder engagement, cyber security research and development, standards development, and industry best practices. At the same time, the team produced a primer for DER vendors, aggregators, and grid operators to establish a common taxonomy and describe basic principles of cyber security, encryption, communication protocols, DER cyber security recommendations and requirements, and device-, aggregator-, and utility-level security best practices to ensure data confidentiality, integrity, and availability. This material was motivated by the need to assist the broader PV industry with cybersecurity resilience and describe the state-of-the-art for securing DER communications. Lastly, an adversary-based assessment of multiple PV devices was completed at the Distributed Energy Technologies Laboratory at Sandia National Laboratories to determine the status of industry cybersecurity practices. The team found multiple deficiencies in the security features of the assessed devices. In the second year, a set of recommendations was created for DER communication protocols— especially with respect to the state-of-the-art requirements in IEEE 2030.5. Additionally, several cybersecurity R&D technologies related to communications-enabled photovoltaic systems were studied to harden DER communication networks. Specifically, the team investigated (a) using software defined networking to create a moving target defense system for DER communications, and (b) engineering controls that prevent misprogramming or adversary action on DER devices/networks by disallowing setpoints that will generate unstable power system operations.

14 SOLAR ENERGY↗

DOE OSTI2024

Interconnection of Distributed Energy Resources in the Indian Context: IEEE 1547-2018 Adaptation for Locally-Appropriate Grid Code Development

The rapid growth of distributed energy resources (DERs) in India and ambitious renewable energy goals set forth by the Indian government have created the need for appropriate distribution interconnection standards to ensure continued system stability, reliability, and resilience. Existing DER interconnection codes in India, at the time of publishing this report, lack many of the critical grid support functionalities for DERs which may protect bulk system stability, such as event ride-through provisions, frequency droop control, or appropriate trip thresholds given the increasing importance of distributed generation. The formal adoption of IEEE 1547-2018 by the Bureau of Indian Standards (BIS) marks a significant step towards achieving appropriate interconnection of DERs, though the implementation of such a standard must be accompanied with careful consideration of the current codes, regulations, and operation of the Indian power system. Studies on the performance of the functionalities within 1547-2018, which properly incorporate local operating conditions, can inform decisions related to the adoption and adaptation of the clauses present in the standard. This report outlines several of these key considerations for stakeholders and provides analyses illustrating the performance of grid support functionalities on typical Indian distribution feeders.

1547↗

DOE OSTI2017

Non-Darcy interfacial dynamics of air-water two-phase flow in rough fractures under drainage conditions

Two-phase flow interfacial dynamics in rough fractures is fundamental to understanding fluid transport in fractured media. The Haines jump of non-Darcy flow in porous media has been investigated at pore scales, but its fundamental processes in rough fractures remain unclear. In this study, the micron-scale Haines jump of the air-water interface in rough fractures was investigated under drainage conditions, with the air-water interface tracked using dyed water and an imaging system. The results indicate that the interfacial velocities represent significant Haines jumps when the meniscus passes from a narrow "throat" to a wide "body", with jump velocities as high as five times the bulk drainage velocity. Locally, each velocity jump corresponds to a fracture aperture variation; statistically, the velocity variations follow an exponential function of the aperture variations at a length scale of ~100 µm to ~100 mm. This spatial-scale-invariant correlation may indicate that the high-speed local velocities during the Haines jump would not average out spatially for a bulk system. The results may help in understanding the origin of interface instabilities and the resulting non-uniform phase distribution, as well as the micron-scale essence of the spatial and temporal instability of two-phase flow in fractured media at the macroscopic scale.

42 ENGINEERING↗

DOE OSTI2019

“Teamwork Makes the Dream Work”: Tribal Competition Evolutionary Search as a Surrogate for Free-Energy-Based Structural Predictions

Crystal structure prediction has been a grand challenge in material science owing to the large configurational space that one must explore. Evolutionary (genetic) algorithms coupled with first principles calculations are commonly used in crystal structure prediction to sample the ground and metastable states of materials based on configurational energies. However, crystal structure predictions at finite temperature (T), pressure (P), and composition (X) require a free-energy-based search that is often computationally expensive and tedious. Here in this paper, we introduce a new machine-learning workflow for structure prediction that is based on a concept inspired by the evolution of human tribes in primitive society. Our tribal genetic algorithm (GA) combines configurational sampling with evolutionary optimization to accurately predict entropically stabilized phases at finite (T, P, X), at a computational cost that is an order of magnitude smaller than that required for a free-energy-based search. In a departure from standard GA techniques, the populations of individuals are divided into multiple tribes based on a bond-order fingerprint, and genetic operations are modified to ensure that cluster configurations are sampled adequately to capture entropic contributions. Team competition introduced into the evolutionary process allows winning teams (representing a better set of individuals) to expand their sizes; this translates into a more expanded search of the phase space allowing us to explore solutions near possible global minimum. Each team explores a specific section of the structural phase space and avoids bias on solutions arising from the use of individual populations in a purely energy-based search. We demonstrate the efficacy of our approach by performing the structural prediction of a representative two-dimensional two-body system as well as Lennard-Jones clusters over a range of temperatures up to its melting point. Our approach outperforms the standard GA approaches and enables structural search under “real nonambient conditions” on both bulk systems and finite-sized clusters.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Giant magnetic anisotropy of Pb atoms in 3 d -based magnets

Electronic structure analysis is performed to study the properties of several Pb-containing 3⁢ d intermetallics. Our study reveals that binary metastable C⁢o 3 ⁢Pb and F⁡e 3 ⁢Pb intermetallic compounds exhibit very attractive intrinsic magnetic properties. We primarily focus on the magnetic anisotropic properties arising from the high spin-orbit coupling of the Pb atom. Decomposing the total anisotropy into intra- and interatomic contributions reveals a significant deviation from single-ion anisotropy model with strong symmetric anisotropic pair interactions present. Furthermore, we consider magnetic properties of ternary Pb-based 3⁢⁢ d intermetallics, which recently have been reported as stable or metastable. Giant magnetic anisotropy is found on Pb atoms in these systems. The origin of such strong anisotropy in L⁢a 18⁢ C⁢o 28 ⁢P⁢b 3 appears from two sources: spin-orbit and interelectronic Breit couplings. Additionally, the significance of Breit interaction for magnetic anisotropy in bulk systems is reported. It is expected that Breit coupling-induced anisotropy is dominating in magnetic Pb-based magnets with lower dimensionality including thin films.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Black-Starting Microgrids Using Inverter-Based Distributed Energy Resources

Recent trends in power systems show increasing deployment of inverter-based distributed energy resources (DERs) at the distribution level. Efforts have also been made to use inverter-based DERs for system restoration of critical sections of distribution feeders. In the past few years, there has been active consideration of using local grid-forming (GFM) DERs, which can form their own voltage and frequency, to black-start microgrids instead of waiting for the bulk system for supply restoration. However, using current-limited inverter-based DERs for black-start operations with high inrush currents can pose some technical challenges. This paper presents detailed electromagnetic transient studies on a digital real-time simulator to assess the operational feasibility of using local inverter-based GFM DERs for microgrid black-start operations as a bottom-up approach instead of a top-down approach where the substation is used to restore critical sections of the feeder. The paper presents key modeling details for distribution system components for studying GFM DER-based microgrid black-start operations. The paper presents simulation results comparing different black-start approaches using GFM DERs for two test systems: i) a simple test microgrid and ii) a real-world utility microgrid currently being designed and deployed by Holy Cross Energy in Colorado.

black start↗

DOE OSTI2024

Electronic structure prediction of multi-million atom systems through uncertainty quantification enabled transfer learning

The ground state electron density — obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations — contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the computational expense of KS-DFT scales cubically with system size which tends to stymie training data generation, making it difficult to develop quantifiably accurate ML models that are applicable across many scales and system configurations. Here, we address this fundamental challenge by employing transfer learning to leverage the multi-scale nature of the training data, while comprehensively sampling system configurations using thermalization. Our ML models are less reliant on heuristics, and being based on Bayesian neural networks, enable uncertainty quantification. We show that our models incur significantly lower data generation costs while allowing confident — and when verifiable, accurate — predictions for a wide variety of bulk systems well beyond training, including systems with defects, different alloy compositions, and at multi-million-atom scales. Moreover, such predictions can be carried out using only modest computational resources.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Multi-Timescale Integrated Dynamic and Scheduling Model (MIDAS-Solar)

Solar photovoltaic (PV) installations have experienced unprecedented growth in the United States. PV will become not only an energy producer but also a necessary provider of ancillary services at multiple timescales. Conventional methods to simulate power system operations - such as long-term production simulation (which typically considers schedules from hours to minutes by using an optimization framework) and short-term transient studies (which simulate dynamics from seconds to sub-seconds using state variables and differential equations) are not sufficient for studying the multiple-timescale variation of solar generation and its impact on system reliability. Long-term system economics and short-term system dynamics are highly coupled, particularly when the penetration level of renewable generation is extremely high, because the uncertainty and variability of solar generation will impact both power systems steady-state and dynamic performance. This project helps meet and exceed the Solar Energy Technologies Office goal of systems integration by directly addressing this stability and reliability challenge for electric grid planning and operation. This will be accomplished by developing temporally comprehensive, closed-loop simulation models that seamlessly simulate power systems operations from economic scheduling (day-ahead to hours) to dynamic response analysis (seconds to sub-seconds). Both a multi-timescale grid model and an integrated PV model will be developed in this project to accurately study the impacts of PV variability and uncertainty on system reliability at multiple timescales. Using quasi-dynamic simulation methods and data-driven security assessment (DSA) criteria will allow the dynamic characteristics of PV to be fed forward into longer-timescale scheduling models for a complete understanding of the effect of short-term PV dynamics on bulk systems operations (e.g., reserve scheduling and deployment). Upon completion of the proposed model, this project will help operators accurately assess system reliability by deploying energy and reserve scheduling under critical contingency conditions and studying interactions among all types of essential reliability services provided by modern PV power plants.

14 SOLAR ENERGY↗

DOE OSTI2020

Higher-dimensional generalizations of Berry curvature

A family of finite-dimensional quantum systems with a nondegenerate ground state gives rise to a closed two-form on the parameter space, the curvature of the Berry connection. Its integral over a surface detects the presence of degeneracy points inside the volume enclosed by the surface. In this work, we seek generalizations of the Berry curvature to gapped many-body systems in $\textit{D}$ spatial dimensions which can detect gapless or degenerate points in the phase diagram of a system. Field theory predicts that in spatial dimension $\textit{D}$ the analog of the Berry curvature is a closed ($\textit{D}$ + 2) -form on the parameter space (the Wess-Zumino-Witten form). We construct such closed forms for arbitrary families of gapped interacting lattice systems in all dimensions. We show that whenever the integral of the Wess-Zumino-Witten form over a ($\textit{D}$ + 2)-dimensional surface in the parameter space is nonzero, there must be gapless edge modes for at least one value of the parameters. These edge modes arise even when the bulk system is in a trivial phase for all values of the parameters and are protected by the nontrivial topology of the phase diagram.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Superconductivity in dilute SrTiO 3 : A review

Doped SrTiO 3 , one of the most dilute bulk systems to display superconductivity, is perhaps the first example of an unconventional superconductor, as it does not fit into the standard BCS paradigm. More than five decades of research has revealed a rich temperature-carrier concentration phase diagram that showcases a superconducting dome, proximity to a putative quantum critical point, Lifshitz transitions, a multi-gap pairing state and unusual normal-state transport properties. Research has also extended beyond bulk SrTiO 3 , ushering the new field of SrTiO 3 -based heterostructures. Because many of these themes are also featured in other quantum materials of contemporary interest, recent years have seen renewed interest in SrTiO 3 . Here, we review the challenges and recent progress in elucidating the superconducting state of this model system. At the same time that its extreme dilution requires to revisit several of the approximations that constitute the successful Migdal–Eliashberg description of electron–phonon superconductivity, including the suppression of the Coulomb repulsion via the Tolmachev–Anderson–Morel mechanism, it opens interesting routes for alternative pairing mechanisms whose applicability remains under debate. For instance, pairing mechanisms involving longitudinal optical phonons have to overcome the hurdles created by the anti-adiabatic nature of the pairing interaction, whereas mechanisms that rely on the soft transverse optical phonons associated with incipient ferroelectricity face challenges related to the nature of the electron–phonon coupling. Proposals in which pairing is mediated by plasmons or promoted locally by defects are also discussed. In conclusion, we finish by surveying the existing evidence for multi-band superconductivity and outlining promising directions that can potentially shed new light on the rich problem of superconductivity in SrTiO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Efficient real space formalism for hybrid density functionals

We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn–Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space finite-difference Laplacian matrix by leveraging its Kronecker product structure, thereby enabling the time to solution of associated linear systems to be highly competitive with the fast Fourier transform scheme while not imposing any restrictions on the boundary conditions. We implement this formalism for both the unscreened and range-separated variants of hybrid functionals. We verify its accuracy and efficiency through comparisons with established planewave codes for isolated as well as bulk systems. In particular, we demonstrate up to an order-of-magnitude speedup in time to solution for the real space method. We also apply the framework to study the structure of liquid water using ab initio molecular dynamics, where we find good agreement with the literature. Overall, the current formalism provides an avenue for efficient real-space DFT calculations with hybrid density functionals.

Chemistry↗

DOE OSTI2023

Long-lived electronic spin qubits in single-walled carbon nanotubes

Abstract Electron spins in solid-state systems offer the promise of spin-based information processing devices. Single-walled carbon nanotubes (SWCNTs), an all-carbon one-dimensional material whose spin-free environment and weak spin-orbit coupling promise long spin coherence times, offer a diverse degree of freedom for extended range of functionality not available to bulk systems. A key requirement limiting spin qubit implementation in SWCNTs is disciplined confinement of isolated spins. Here, we report the creation of highly confined electron spins in SWCNTs via a bottom-up approach. The record long coherence time of 8.2 µs and spin-lattice relaxation time of 13 ms of these electronic spin qubits allow demonstration of quantum control operation manifested as Rabi oscillation. Investigation of the decoherence mechanism reveals an intrinsic coherence time of tens of milliseconds. These findings evident that combining molecular approaches with inorganic crystalline systems provides a powerful route for reproducible and scalable quantum materials suitable for qubit applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Disordered surface vibrations in jammed sphere packings

We study the vibrational properties near a free surface of disordered spring networks derived from jammed sphere packings. In bulk systems, without surfaces, it is well understood that such systems ω* frequency is controlled by ΔZ = $\langle$Z$\rangle$ - 2d, the difference between the average coordination of the spheres and twice the spatial dimension, d, of the system, which vanishes at the jamming transition. In the presence of a free surface we find that there is a density of disordered vibrational modes associated with the surface that extends far below ω . The total number of these low-frequency surface modes is controlled by ΔZ, and the profile of their decay into the bulk has two characteristic length scales, which diverge as ΔZ -1/2 and ΔZ -1 as the jamming transition is approached.

36 MATERIALS SCIENCE↗