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DOE OSTI2024

Probing ferroelectric domain structures and their switching dynamics in SrBi2Ta2O9 by in-situ electric biasing in transmission electron microscopy

Abstract Lead-free SrBi 2 Ta 2 O 9 (SBT) has been a promising ferroelectric material for various applications such as electronics and data storage due to its outstanding ferroelectric properties including high fatigue endurance and low leakage current. However, the atomic-scale domain structure and switching dynamics of ferroelectric SBT remain elusive. This study reveals that spontaneous polarization arises from canted bismuth-cation displacements, forming 90° and Ising-type 180° domain walls. Interestingly, topological pairs of ferroelectric vortex and antivortex connect ferroelectric boundaries where three domain walls converge. In situ electrical biasing transmission electron microscopy (TEM) reveals the dominance of 180° switching over 90°, where oxygen octahedral connectivity is protected by ferroelastic energy in the 90° domain wall. Consequently, all 180° domain walls and (anti)vortices are removed, leaving only 90° domain walls in the electrically poled states. Chemical deterioration along domain walls highlights vulnerability of SBT to ferroelectric fatigue. This study provides insight into crucial aspects for practical applications of SBT.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Resilience–runtime tradeoff relations for quantum algorithms

Abstract A leading approach to algorithm design aims to minimize the number of operations in an algorithm’s compilation. One intuitively expects that reducing the number of operations may decrease the chance of errors. This paradigm is particularly prevalent in quantum computing, where gates are hard to implement and noise rapidly decreases a quantum computer’s potential to outperform classical computers. Here, we find that minimizing the number of operations in a quantum algorithm can be counterproductive, leading to a noise sensitivity that induces errors when running the algorithm in non-ideal conditions. To show this, we develop a framework to characterize the resilience of an algorithm to perturbative noises (including coherent errors, dephasing, and depolarizing noise). Some compilations of an algorithm can be resilient against certain noise sources while being unstable against other noises. We condense these results into a tradeoff relation between an algorithm’s number of operations and its noise resilience. We also show how this framework can be leveraged to identify compilations of an algorithm that are better suited to withstand certain noises.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Exploring the energy landscape of RBMs: reciprocal space insights into bosons, hierarchical learning and symmetry breaking

Deep generative models have become ubiquitous due to their ability to learn and sample from complex distributions. Despite the proliferation of various frameworks, the relationships among these models remain largely unexplored, a gap that hinders the development of a unified theory of AI learning. In this work, we address two central challenges: clarifying the connections between different deep generative models and deepening our understanding of their learning mechanisms. We focus on Restricted Boltzmann Machines (RBMs), a class of generative models known for their universal approximation capabilities for discrete distributions. By introducing a reciprocal space formulation for RBMs, we reveal a connection between these models, diffusion processes, and systems of coupled bosons. Our analysis shows that at initialization, the RBM operates at a saddle point, where the local curvature is determined by the singular values of the weight matrix, whose distribution follows the Marc̆enko-Pastur law and exhibits rotational symmetry. During training, this rotational symmetry is broken due to hierarchical learning, where different degrees of freedom progressively capture features at multiple levels of abstraction. This leads to a symmetry breaking in the energy landscape, reminiscent of Landau’s theory. This symmetry breaking in the energy landscape is characterized by the singular values and the weight matrix eigenvector matrix. We derive the corresponding free energy in a mean-field approximation. We show that in the limit of infinite size RBM, the reciprocal variables are Gaussian distributed. Our findings indicate that in this regime, there will be some modes for which the diffusion process will not converge to the Boltzmann distribution. To illustrate our results, we trained replicas of RBMs with different hidden layer sizes using the MNIST dataset. Our findings not only bridge the gap between disparate generative frameworks but also shed light on the fundamental processes underpinning learning in deep generative models.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Cherenkov Telescope Array sensitivity to the putative millisecond pulsar population responsible for the Galactic Centre excess

ABSTRACT The leading explanation of the Fermi Galactic Centre γ-ray excess is the extended emission from an unresolved population of millisecond pulsars (MSPs) in the Galactic bulge. Such a population would, along with the prompt γ-rays, also inject large quantities of electrons/positrons (e±) into the interstellar medium. These e± could potentially inverse-Compton (IC) scatter ambient photons into γ-rays that fall within the sensitivity range of the upcoming Cherenkov Telescope Array (CTA). In this article, we examine the detection potential of CTA to this signature by making a realistic estimation of the systematic uncertainties on the Galactic diffuse emission model at TeV-scale γ-ray energies. We forecast that, in the event that e± injection spectra are harder than E−2, CTA has the potential to robustly discover the IC signature of a putative Galactic bulge MSP population sufficient to explain the Galactic Centre excess for e± injection efficiencies in the range of ≈2.9–74.1 per cent, or higher, depending on the level of mismodelling of the Galactic diffuse emission components. On the other hand, for spectra softer than E−2.5, a reliable CTA detection would require an unphysically large e± injection efficiency of ${\gtrsim} 158{{\ \rm per\ cent}}$. However, even this pessimistic conclusion may be avoided in the plausible event that MSP observational and/or modelling uncertainties can be reduced. We further find that, in the event that an IC signal were detected, CTA can successfully discriminate between an MSP and a dark matter origin for the radiating e±.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Smart Grid and Smart Cities

We hope the proceedings will offer the readers a good opportunity to explore the state-of-the art developments and future directions of researches on smart grid and smart cities. These conferences covered the recent trends and progresses made in the field of smart grid and smart cities. For the past few years, smart grids have been one of the main topics in research and development at academic, industry, business and government level. The smart grid is envisaged to be the next generation electric grid for Smart Cities. It enables the smart integration of conventional power generation, renewable generation, distributed generation, energy storage, transmission, distribution and demand management. The benefits of smart grid include the enhanced reliability and resilience, higher intelligence and optimized control, decentralized operation, higher operational efficiency, more efficient demand management, and better power quality. However, all these prospected transformations also bring with them numerous challenges and opportunities. The conference program covers keynotes, invited, oral and poster presentations. The keynotes and invited talks are focused on the potential application of smart grid and smart cities in various fields of application. Among 105 full length articles submitted to the conference, 59 manuscripts were accepted after a thorough peer reviews and were recommended for presentations and publication in this proceedings.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI1995

Nuclear Safety [Vol. 36, No. 2, July-December 1995]

Nuclear Safety is a journal that covers significant issues in the field of nuclear safety. Its primary scope is safety in the design, construction, operation, and decommissioning of nuclear power reactors worldwide and the research and analysis activities that promote this goal, but it also encompasses the safety aspects of the entire nuclear fuel cycle, including fuel fabrication, spent-fuel processing and handling, and nuclear waste disposal, the handling of fissionable materials and radioisotopes, and the environmental effects of all these activities. Table of Contents for this issue follows. THE CHORNOBYL ACCIDENT: 195 The Chornobyl Accident Revisited, Part III: Chernobyl Source Term Release Dynamics and Reconstruction of Events During the Active Phase, A. R. Sich; GENERAL SAFETY CONSIDERATIONS: 218 Second ANS Workshop on the Safety of Soviet-Designed Nuclear Power Plants, R. A. Bari; 234 Elements of a Nuclear Criticality Safety Program, C. M. Hopper; 243 Rickover, Excellence, and Criticality Safety Programs, R. E. Wilson; ACCIDENT ANALYSIS: 249 Transient Analysis of the PIUS Advanced Reactor Design with the TRAC-PF1/MOD2 Code, B. E. Boyack, J. L Steiner, S. C. Harmony, H. J. Stumpf, and J. F. Lime; 278 The Hierarchy-By-Interval Approach to Identifying Important Models that Need Improvement in Severe-Accident Simulation Codes, T. J. Heames, M. Khatib-Rahbar, J. E. Kelly, R. P. Jenks-Johnson, and Y.-S. Chen; 290 RELAP5/MOD3 Code Coupling Model, R. P. Martin; 299 Missiles Caused by Severe Pressurized-Water Reactor Accidents, R. Krieg; DESIGN FEATURES: 310 Validation of COMMIX with Westinghouse AP-600 PCCS Test Data, J. G. Sun, T. H. Chien, J. Ding, and W T. Sha; ENVIRONMENTAL EFFECTS: 321 Spent Nuclear Fuel Characterization for a Bounding Reference Assembly for the Receiving Basin for Off-Site Fuel, S. D. Kahook, R. L. Garrett, L. R. Canas, and M J. Beckum; OPERATING EXPERIENCES: 332 Reactor Shutdown Experience, Compiled by J. W. Cletcher; U.S. NUCLEAR REGULATORY COMMISSION INFORMATION AND ANALYSES: 335 Reactor Coolant System Blowdown at Wolf Creek on September 17, 1994, J. V. Kauffman and S. L. Israel; RECENT DEVELOPMENTS: 344 Reports, Standards, and Safety Guides, D. S. Oueener; 349 Proposed Rule Changes as of June 30, 1995; ANNOUNCEMENTS: 320 Symposium on Acceptability of Risk From Radiation—Application to Manned Space Flight; 320 24th DOE/NRC Nuclear Air Cleaning and Treatment Conference; 361 Radiation Biology and Radiation Protection— Modern Developments and Tendencies in Radiation Biology; 362 1997 IEEE Sixth Conference on Human Factors and Power Plants; 354 The Authors; 360 Reviewers of Nuclear Safety, Vol. 36.

05 NUCLEAR FUELS↗

DOE OSTI1996

Nuclear Safety [Vol. 37, No. 1, January-March 1996]

05 NUCLEAR FUELS↗

DOE OSTI2016

Top Fuel 2016 Proceedings

Top Fuel, also called Light Water Reactor (LWR) Fuel Performance Meeting, is an annual topical meeting whose primary objective is to bring together leading specialists in LWR fuel from around the world to analyze advances in nuclear fuel technology and to use the findings of the latest cutting-edge research to help manufacture high performance nuclear fuels of today and tomorrow. The conference hosts 2 plenary sessions, 2 special sessions, and numerous technical sessions organized into 5 technical track ares: Track 1 - Fuel performance reliability, operations and maintenance experience; Track 2 - Advances in fuel technologies (e.g., enhanced accident tolerant fuel); Track 3 - Transient and off-normal fuel behavior; Track 4 - Used fuel storage, transportation, and reuse/recovery; and Track 5 - Fuel modeling and analysis. These proceedings gather 169 papers.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XXI

This volume contains 12 sessions, 28 papers and 26 presentations on the following topics: Photonic Integrated Circuits and Plasmonic Sensing; Advancs in CBE Signature Modeling and Sensor Algorithms I; Standoff Sensing of CBRNE Hazards I; Standoff Sensing of CBRNE Hazards II; Advances in CBE Signature Modeling and Sensor Algorithms II; Biological Hazard Sensing; Chemical Hazard Sensing; Joint Session with Conferences 11390 and 11416: Spectroscopy for CBRNE Detection and Warning; Radiological and Nuclear Sensing; Explosive Material Sensing; Poster Session.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Proceedings of the international conference on physics of reactors - Physor 2022

The theme for this year's conference is 'Making Virtual a Reality: Advancements in Reactor Physics to Leap Forward Reactor Operation and Deployment'. As we leap forward to the future of nuclear technology, micro-reactors, small modular reactors, advanced reactors, and high energy LWR fuel are at the forefront of the topics.The Physor 2022 will cover a broad range of topics in thirty standard and special sessions tracks, and ten panel sessions gathering more than 350 papers.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Structural Tunability and Diversity of Two-Dimensional Lead Halide Benzenethiolate

Not provided.

Chemistry↗

DOE OSTI2019

Emergence of multiple fluorophores in individual cesium lead bromide nanocrystals

Abstract Cesium-based perovskite nanocrystals (PNCs) possess alluring optical and electronic properties via compositional and structural versatility, tunable bandgap, high photoluminescence quantum yield and facile chemical synthesis. Despite the recent progress, origins of the photoluminescence emission in various types of PNCs remains unclear. Here, we study the photon emission from individual three-dimensional and zero-dimensional cesium lead bromide PNCs. Using photon antibunching and lifetime measurements, we demonstrate that emission statistics of both type of PNCs are akin to individual molecular fluorophores, rather than traditional semiconductor quantum dots. Aided by density functional modelling, we provide compelling evidence that green emission in zero-dimensional PNCs stems from exciton recombination at bromide vacancy centres within lead-halide octahedra, unrelated to external confinement. These findings provide key information about the nature of defect formation and the origin of emission in cesium lead halide perovskite materials, which foster their utilization in the emerging optoelectronic applications.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Ion Beam Induced Artifacts in Lead-Based Chalcogenides

Abstract Metal chalcogenides have attracted great attention because of their broad applications. It has been well acknowledged that microstructure can alter the intrinsic properties and performance of metal chalcogenides. The structure–property–performance relationships can be investigated at atomic scale with scanning transmission and transmission electron microscopy (STEM and TEM). Nevertheless, careful specimen preparation is paramount for accurate analyses and interpretations. In this work, we compare the effects of a variety of well-established TEM specimen preparation methods on the observed microstructure of an ingot stoichiometric lead telluride (PbTe). Most importantly, from aberration corrected STEM and first principles calculations, we discovered that argon (Ar) ion milling can lead to surface irradiation damage in the form of Pb vacancy clusters and self-interstitial atom (SIA) clusters. The SIA clusters appear as orthogonal nanoscale features when characterized along the <001> crystal orientation of the rock salt structured PbTe. This obfuscates the interpretation of the intrinsic microstructure of metal chalcogenides, especially lead chalcogenides. We demonstrate that with sufficiently low energy (300 eV) Ar ion cleaning or appropriate high-temperature annealing, the surface damage layer can be properly cleaned and the orthogonal nanoscale features are significantly reduced. This reveals the materials’ intrinsic structure and can be used as the standard protocol for future TEM specimen preparation of lead-based chalcogenide materials.

Materials Science↗

DOE OSTI2021

Texture Formation in Polycrystalline Thin Films of All‐Inorganic Lead Halide Perovskite

Abstract Controlling grain orientations within polycrystalline all‐inorganic halide perovskite solar cells can help increase conversion efficiencies toward their thermodynamic limits; however, the forces governing texture formation are ambiguous. Using synchrotron X‐ray diffraction, mesostructure formation within polycrystalline CsPbI 2.85 Br 0.15 powders as they cool from a high‐temperature cubic perovskite (α‐phase) is reported. Tetragonal distortions (β‐phase) trigger preferential crystallographic alignment within polycrystalline ensembles, a feature that is suggested here to be coordinated across multiple neighboring grains via interfacial forces that select for certain lattice distortions over others. External anisotropy is then imposed on polycrystalline thin films of orthorhombic (γ‐phase) CsPbI 3‐ x Br x perovskite via substrate clamping, revealing two fundamental uniaxial texture formations; i) I‐rich films possess orthorhombic‐like texture (<100> out‐of‐plane; <010> and <001> in‐plane), while ii) Br‐rich films form tetragonal‐like texture (<110> out‐of‐plane; <110> and <001> in‐plane). In contrast to relatively uninfluential factors like the choice of substrate, film thickness, and annealing temperature, Br incorporation modifies the γ‐CsPbI 3− x Br x crystal structure by reducing the orthorhombic lattice distortion (making it more tetragonal‐like) and governs the formation of the different, energetically favored textures within polycrystalline thin films.

Steele, Julian A.↗

DOE OSTI2018