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DOE OSTI2024

From Chaos to Clarity: Autonomous Materials Discovery for Extreme Environments

The pursuit of advanced functional materials for energy applications demands an understanding of their behavior under the most challenging conditions. Extreme environments, characterized by intense radiation, high temperatures, and corrosive chemistries, push materials to their limits, often revealing unexpected behaviors and degradation pathways. Traditional materials research approaches, relying on trial-and-error experimentation, are often slow and resource-intensive, ill-suited to the complexities of extreme environments. This talk will explore the transformative potential of autonomous materials science in revolutionizing our understanding of materials synthesis and degradation in extreme environments. By integrating advanced microscopy techniques, artificial intelligence, and robotic experimentation, we can accelerate the discovery and design of resilient materials for a sustainable future. The presentation will highlight recent breakthroughs in autonomous microscopy, computer vision, and machine learning, showcasing their ability to unravel complex material transformations at the atomic scale. The talk will also delve into the challenges and opportunities associated with deploying autonomous systems to probe extreme environments, emphasizing the importance of robust algorithms, real-time data analysis, and adaptive experimentation. Our ultimate goal is to empower scientists with unprecedented capabilities to explore, understand, and engineer materials that can withstand the harshest conditions, paving the way for innovations in energy, aerospace, and beyond.

artificial intelligence↗

DOE OSTI2020

Accelerated Aging and Evaluation of Hose-In-Hose Transfer Lines in the Hanford Waste Transfer System - 20312

Nonmetallic materials are used in the United States Department of Energy's Hanford Site Tank Farm waste transfer system. These materials include the inner primary hoses in the hose-in-hose transfer lines (HIHTLs), Garlock{sup R} gaskets, ethylene propylene diene monomer (EPDM) O-rings, and other nonmetallic materials. These nonmetallic materials are exposed to β and γ radiation, caustic solutions as well as high temperature and pressure stressors. How the nonmetallic components react to each of these stressors individually has been well established. However, simultaneous exposure of these stressors has not been evaluated and is of great concern to Hanford Site engineers. Florida International University's Applied Research Center engineers worked closely with key Hanford's Washington River Protection Solutions personnel to develop an experimental test plan that determines how these nonmetallic components react to various simultaneous stressor exposures. In this paper, research on the experimental testing of the hose-in-hose transfer lines used in the Hanford tank farm waste transfer system under simultaneous stressor exposures is presented. The stressor exposure experiments consisted of various combinations of simultaneous stressor exposure of caustic solution, high temperature and high pressure stressors. Research efforts focused on evaluating the aging behavior of EPDM by exposing samples of HIHTLs as well as EPDM dog bone shaped specimens to a 25% NaOH solution at (38 deg. C), operating (54 deg. C) and design temperatures (77 deg. C) for 6 months and 12 months. In addition, HIHTL and the EPDM dog-bone specimens were exposed to only hot water at 77 deg. C for a duration of one year. The mechanical and material properties of the samples were characterized and compared with those of the unexposed samples (baseline). Evaluations included burst pressure tests of the EPDM hose-in-hose transfer lines and material tensile strength test of EPDM dog-bone coupons. Both the tensile strength of the EPDM material dog bones and the burst pressure of the HIHTLs significantly decreased with the increasing temperature and increasing exposure time. When compared with the baseline samples, the burst pressure decreased by 28.75% for the sample aged at 77 deg. C after 12 months, in comparison to sample aged at 38 deg. C and 54 deg. C which had about 1.34% and 5.70% loss in burst pressures, respectively, after 12-month exposure. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Highly selective Si 3 N 4 /SiO 2 etching using an NF 3 /N 2 /O 2 /H 2 remote plasma. II. Surface reaction mechanism

Developing processes for highly selective etching of silicon nitride (Si 3 N 4 ) with respect to silicon dioxide (SiO 2 ) is a major priority for semiconductor fabrication processing. In this paper and in Paper I [Volynets et al., J. Vac. Sci. Technol. A 38, 023007 (2020)], mechanisms are discussed for highly selective Si3N4 etching in a remote plasma based on experimental and theoretical investigations. The Si 3 N 4 /SiO 2 etch selectivity of up to 380 was experimentally produced using a remote plasma sustained in NF 3 /N 2 /O 2 /H 2 mixtures. A selectivity strongly depends on the flow rate of H 2 , an effect attributed to the formation of HF molecules in vibrationally excited states that accelerate etching reactions. Based on experimental measurements and zero-dimensional plasma simulations, an analytical etching model was developed for etch rates as a function of process parameters. Reaction rates and sticking coefficients were provided by quantum chemistry models and also fitted to the experimental results. Etch rates from the analytical model show good agreement with the experimental results and demonstrate why certain etchants accelerate or inhibit the etch process. In particular, the modeling shows the important role of HF molecules in the first vibrationally excited state [HF( v = 1)] in achieving high Si 3 N 4 /SiO 2 selectivity.

42 ENGINEERING↗

DOE OSTI2023

Computational Materials Design for Ceramic Nuclear Waste Forms Using Machine Learning, First-Principles Calculations, and Kinetics Rate Theory

Ceramic waste forms are designed to immobilize radionuclides for permanent disposal in geological repositories. One of the principal criteria for the effective incorporation of waste elements is their compatibility with the host material. In terms of performance under environmental conditions, the resistance of the waste forms to degradation over long periods of time is a critical concern when they are exposed to natural environments. Due to their unique crystallographic features and behavior in nature environment as exemplified by their natural analogues, ceramic waste forms are capable of incorporating problematic nuclear waste elements while showing promising chemical durability in aqueous environments. Recent studies of apatite- and hollandite-structured waste forms demonstrated an approach that can predict the compositions of ceramic waste forms and their long-term dissolution rate by a combination of computational techniques including machine learning, first-principles thermodynamics calculations, and modeling using kinetic rate equations based on critical laboratory experiments. By integrating the predictions of elemental incorporation and degradation kinetics in a holistic framework, the approach could be promising for the design of advanced ceramic waste forms with optimized incorporation capacity and environmental degradation performance. Such an approach could provide a path for accelerated ceramic waste form development and performance prediction for problematic nuclear waste elements.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Local Lagrangian reduced-order modeling for the Rayleigh-Taylor instability by solution manifold decomposition

The Rayleigh-Taylor instability is a classical hydrodynamic instability of great interest in various disciplines of science and engineering, including astrophysics, atmospheric sciences and climate, geophysics, and fusion energy. Analytical methods cannot be applied to explain the long-time behavior of the Rayleigh-Taylor instability, and therefore, numerical simulation of the full problem is required. However, in order to capture the growth of amplitude of perturbations accurately, both the spatial and temporal discretizations need to be extremely fine for traditional numerical methods, and long-time simulation may become prohibitively expensive. In this paper, we propose efficient reduced order model techniques to accelerate the simulation of the Rayleigh-Taylor instability in compressible gas dynamics. Here, we introduce a general framework for decomposing the solution manifold to construct the temporal domain partition and temporally-local reduced order model construction with varying Atwood number. We propose two practical approaches in this framework, namely decomposition by physical time and by penetration distance. Numerical results are presented to examine the performance of the proposed approaches.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Reimagining Codesign for Advanced Scientific Computing: Report for the ASCR Workshop on Reimagining Codesign

In March 2021, the U.S. Department of Energy’s Advanced Scientific Computing Research program convened the Workshop on Reimagining Codesign. The workshop, also known as ReCoDe, was organized around discussions on eight topic areas: (1) codesign for traditional high-performance computing workloads; (2) codesign of memory/storage systems; (3) codesign of machine learning, neuromorphic, quantum, and other non-von Neumann accelerators; (4) codesign for edge computing and processing at experimental instruments; (5) codesign for security and privacy; (6) hardware design tools and open-source hardware for high-productivity codesign; (7) tools, software stack, and programming languages for high-productivity codesign; and (8) quantitative tools and data collection for modeling and simulation for codesign. The panels identified four Priority Research Directions from these deliberations: (1) breakthrough computing capabilities with targeted heterogeneity and rapid design; (2) software and applications that embrace radical architecture diversity; (3) engineered security and integrity, from transistors to applications; and (4) design with data-rich processes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Uncertainty Quantification of Fatigue Behavior of Rough AM Surfaces and Microstructures to Enable Hydrogen Gas Turbine

Modifying fossil-fueled industrial gas turbines to utilize low or zero-carbon fuels, such as hydrogen or hydrogen-natural gas blends, is a complex endeavor. The successful implementation of this technology hinges on three key design criteria: (1) developing new fuel injectors capable of efficiently burning alternative fuels, (2) ensuring manufacturability to meet cost and time-to-market goals, and (3) achieving component durability in the demanding environment of an operating gas turbine. Additive manufacturing (AM) accelerates product development, yet concerns persist regarding the durability of parts with rough AM surfaces. A fully experimental approach to quantify the fatigue performance of rough AM microstructures is both costly and labor-intensive. To address this, ORNL and Solar Turbines Incorporated (Solar) employed a crystal plasticity finite element (CPFE) model to identify the factors influencing AM surface fatigue behavior. These CPFE findings, combined with targeted experimental data, were used to develop a computationally efficient surrogate model suitable for assessing the lifespan of gas turbine engine components.

08 HYDROGEN↗

DOE OSTI2021

Electro-Optic Modulation Using Metal-Free Perovskites

Electro-optic (EO) modulation is of interest to impart information onto an optical carrier. Inorganic crystals—most notably LiNbO 3 and BaTiO 3 —exhibit EO modulation and good stability, but are difficult to integrate with silicon photonic technology. Solution-processed organic EO materials are readily integrated but suffer from thermal degradation at the temperatures required in operating conditions for accelerated reliability studies. Hybrid organic–inorganic metal halide perovskites have the potential to overcome these limitations; however, these have so far relied on heavy metals such as lead and cadmium. Here, we report linear EO modulation using metal-free perovskites, which maintain the crystalline features of the inorganic EO materials and incorporate the flexible functionality of organic EO chromophores. We find that, by introducing a deficiency of cations, we reduce the symmetry in the perovskite crystal and produce thereby an increased EO response. The best-engineered perovskites reported herein showcase an EO coefficient of 14 pm V –1 at a modulation frequency of 80 kHz, an order of magnitude higher than in the nondefective materials. Furthermore, we observe split peaks in the X-ray diffraction and neutron diffraction patterns of the defective sample, indicating that the crystalline structure has been distorted and the symmetry reduced. Density functional theory (DFT) studies link this decreased symmetry to NH 4 + deficiencies. This demonstration of EO from metal-free perovskites highlights their potential in next-generation optical information transmission.

36 MATERIALS SCIENCE↗

DOE OSTI2022

In Situ High-Temperature TEM Observation of Inconel Corrosion by Molten Chloride Salts with N 2 , O 2 , or H 2 O

Here, in situ transmission electron microscopy (TEM) diffraction and imaging techniques are used to monitor and quantify corrosion of Inconel-625 by pure molten chloride salts (MgCl 2 – NaCl – KCl) at 500 °C–800 °C in 1.0 atm inert N 2 or pure O2, or by salts which are controllably hydrated in a high vacuum chamber. The isothermal corrosion rate R in inert N 2 increases from 203 ± 30 μ m year –1 at 700 °C to 463 ± 30 μ m year –1 at 800 °C. An oxygen ambient causes a six-fold increase to R = 1261 ± 170 μ m year –1 at 700 °C. Salt hydration dramatically accelerates corrosion to R > 3 × 10 5 μ m year –1 at 700 °C while it leads to a more moderate R = 95 ± 20 and 486 ± 30 μ m year –1 at 500 °C and 600 °C, respectively. These isothermal corrosion rates indicate that the molten chloride corrosion is significantly accelerated by salt hydration at temperatures above 600 °C, where corrosion is aggravated by increased generation and solubility of corrosive HCl gases. Hence, to reduce rate of corrosion it is important to both avoid incorporation of H 2 O into the system at each stage and ensure proper flushing of the system before increasing the temperature beyond 600 °C. Compositional analysis of the corroded cells indicate that corrosion in O 2 ambient is dominated by oxidation of metals by O 2 gas dissolved in the chloride melt, but corrosion in H 2 O ambients is caused by chlorination of metals by dissolved HCl gas and MgOH + ions. So, to reduce rate of corrosion, steps should be taken to tailor chloride melt compositions that has low solubility for HCl and O 2 . All of our corroded samples exhibit passive-protective oxide layers of Cr, Mg, and Ni. In addition, distinct volatile compounds of Ni, Mo and Cr involving NiCl 2 , (Na,K) 2 MoO 4 and CrO 2 (OH) 2 are detected in N 2 , H 2 O, and O 2 ambients, respectively. We believe that corrosion acceleration can be minimized by minimizing formation of volatile by-products or promoting reactions that could convert these volatile compounds to solid phases, as these volatile compounds led to destruction of protective oxide layers.

14 SOLAR ENERGY↗

DOE OSTI2023

A mechanistic model for creep and thermal aging in Alloy 709

This report describes a physics-based model for creep and thermal aging in Alloy 709. Alloy 709 is an advanced austenitic alloy, targeted for use in future Sodium Fast Reactors (SFRs) and other advanced reactors. The material has superior high temperature properties compared to currently qualified 316 and 304 stainless steels. However, the available creep and thermal aging test database for Alloy 709 is significantly more limited compared to the historical materials. The physics-based model developed here is one way to accelerate the qualification of the material by providing more accurate long-term predictions for creep properties and thermal aging, compared to current empirical time-extrapolate techniques. The crystal plasticity finite element model is used to predict the deformation and failure of alloy 709. The same setup for the CPFE model is used in both the baseline model calibration process and the simulation campaigns for parameter inference. Specific constitutive choices are made for Alloy 709 to capture the primary deformation mechanisms. The dislocation creep formulation developed by Hu and Cocks is extended to account for coupled precipitation formation and the grain boundary cavitation model developed by Sham, Needleman, et al. is used to model grain boundary cavitation-induced failure. A novel update algorithm is proposed to render the semi-discrete constitutive update for the Sham-Needleman model unconditionally stable. A progressive calibration approach is adopted based on the observations that several types of material responses can be effectively decoupled. A surrogate model is trained based on full-fledged CPFE simulations to accelerate the forward model evaluations, and stochastic variational inference (SVI) is used to calibrate the unknown microstructural model parameters. The calibrated mechanistic model is used to predict the long-term creep life of Alloy 709, and the predictions are compared against classical empirical approaches.

36 MATERIALS SCIENCE↗

DOE OSTI2024

12th World Conference on Neutron Radiography Program

This program is for the 12th Annual World Neutron Conference hosted by INL, held in Idaho Falls. Included is the conference schedule, abstracts from presenters, outings, a tour of EBR-1, and facilities at MFC including: TREAT, HFEF, and IMCL. INL researcher abstracts are found on the following pgs: 26, 42, 52, 103, 119, 169, 170, 173, and 182. The 12th World Conference on Neutron Radiography (WCNR-12) is an international forum that brings together researchers, engineers, industry practitioners and university students to promote, discuss and disseminate a wide range of topics in neutron imaging. This weeklong conference focuses on the latest methods, instrumentation and facilities, improvements in data processing and interpretation, and new applications of neutron imaging. Ever-improving neutron imaging instruments and new methods push the frontiers of science and address industrial needs. Many user facilities at large research centers with powerful neutron imaging beamlines address the research needs of an increasingly diverse range of applications. Recent developments in accelerator-based sources could expand the user base for neutron imaging by making compact neutron sources available at facilities beyond large neutron sources at major research centers. Industrial practitioners continue to use neutron imaging for practical industrial applications following industry standards. The World Conference on Neutron Radiography series is organized by the International Society for Neutron Radiography (ISNR) to promote the field of neutron imaging and foster interaction and communication between experts and users in the field (see isnr.de). WCNR-12 continues a series of meetings initiated and started in San Diego, California, in December 1981. In intervals of about four years, the conference moved between the United States, Japan and Europe until the most recent one (WCNR-11) in Sydney, Australia, in 2018 (see previous ISNR proceedings here: https://www.isnr.de/index.php/conferences.)

99 - GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

Engineering Privacy at the Edge: A Practical Guide to Differential Privacy in System Architectures

The rapid expansion of distributed and edge computing platforms—spanning autonomous vehicles, IoT sensors, and healthcare monitors—has heightened concerns about data privacy. Differential Privacy (DP) offers a rigorous mathematical framework to protect sensitive information while retaining analytical utility. This tutorial introduces the foundations of DP for both numerical and categorical datasets and extends the discussion to correlation-aware techniques tailored for structured and high-dimensional data. Hands-on demonstrations will begin with the PETINA (Privacy prEservaTIoN Algorithms) package for numerical data and continue with MIC-DP (Maximum Information Correlated Differential Privacy) for tabular data. Designed for researchers and practitioners in secure systems, embedded architectures, and AI accelerators, the tutorial emphasizes practical and scalable methods for integrating DP into real-world system designs.

Kotevska, Olivera [ORNL] (ORCID:0000000316772243)↗

DOE OSTI2024

Toward digital design at the exascale: An overview of project ICECap

High performance computing has entered the Exascale Age. Capable of performing over 1018 floating point operations per second, exascale computers, such as El Capitan, the National Nuclear Security Administration's first, have the potential to revolutionize the detailed in-depth study of highly complex science and engineering systems. However, in addition to these kind of whole machine “hero” simulations, exascale systems could also enable new paradigms in digital design by making petascale hero runs routine. Currently, untenable problems in complex system design, optimization, model exploration, and scientific discovery could all become possible. Motivated by the challenge of uncovering the next generation of robust high-yield inertial confinement fusion (ICF) designs, project ICECap (Inertial Confinement on El Capitan) attempts to integrate multiple advances in machine learning (ML), scientific workflows, high performance computing, GPU-acceleration, and numerical optimization to prototype such a future. Built on a general framework, ICECap is exploring how these technologies could broadly accelerate scientific discovery on El Capitan. In addition to our requirements, system-level design, and challenges, we describe some of the key technologies in ICECap, including ML replacements for multiphysics packages, tools for human-machine teaming, and algorithms for multifidelity design optimization under uncertainty. As a test of our prototype pre-El Capitan system, we advance the state-of-the art for ICF hohlraum design by demonstrating the optimization of a 17-parameter National Ignition Facility experiment and show that our ML-assisted workflow makes design choices that are consistent with physics intuition, but in an automated, efficient, and mathematically rigorous fashion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Deep Learning and Natural Language Processing for Accelerated Inverse Design of Optical Metamaterials

Optical metamaterial device design has enjoyed a long track of success over the past 50 years leading to the manipulation of light over a wide range of wavelengths spanning the ultraviolet to the far infrared. The manipulation of light over such wavelengths has already led to many technological advancements such as the design of selective radiative absorbers for solar energy, daytime passive cooling using deep space, and optical invisibility cloaks for defense applications. Further disruptive advancements in energy, defense, computing, and biomedical fields could be enabled or enhanced by future optical metamaterial devices. These technologies could lead to increased energy efficiency and hence reduced national primary energy consumption, cheap long duration energy storage, and next generation solid-state heat engines. But historically the methods to invent and develop all of these devices have been time- consuming and based mostly on intuition and iteration. Finding an optimal design can take years.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Deep Learning and Natural Language Processing for Accelerated Inverse Design of Optical Metamaterials

36 MATERIALS SCIENCE↗

DOE OSTI2025

High‐Performance Low‐Emissivity Paints Enabled by N‐Doped Poly(benzodifurandione) (n‐PBDF) for Energy‐Efficient Buildings

Abstract Low‐emissivity (low‐e) paints reduce radiative heat exchange between buildings and the environment, stabilizing indoor climates and lowering air conditioning demand. However, low‐cost, durable, and colored low‐e paints have yet to be demonstrated. Here, an approach is proposed using n‐doped poly(benzodifurandione) (n‐PBDF), a transparent organic conducting polymer, coated over colored commercial paints. This achieves a low thermal emissivity of 0.19 in the mid‐infrared spectrum, attributed to the efficient charge transport of delocalized π‐electrons in n‐PBDF structure. The reduction in thermal emissivity aids in regulating building temperatures by minimizing heat transfer between buildings and their surroundings across diverse climate zones and seasons. The n‐PBDF coating preserves the underlying paint's color due to its high visible transparency, meeting aesthetic requirements. It also shows strong stability in accelerated indoor weathering tests, ensuring long‐term performance. Simulations estimate annual HVAC energy savings of over 10,800 kWh in San Francisco and 5,500 kWh in Chicago for the typical mid‐rise apartments. The paint's versatility, scalability, and durability make it suitable for buildings, vehicles, and greenhouses, aiding urban heat island mitigation.

Liu, Xiaojie [School of Mechanical Engineering and↗

DOE OSTI2021

Optics-on-a-chip for ultrafast manipulation of 350-MHz hard x-ray pulses

Microelectromechanical systems (MEMS) are miniature devices integrated into a vast range of industrial and consumer applications. Optical MEMS are developed for dynamic spatiotemporal control in lightwave manipulation and communication as modulators, switches, multiplexers, spectrometer, etc. However, they have not been shown to function similarly in sub-nm wavelength regimes, namely, with hard x-rays, as high-brilliance pulsed x-rays have proven powerful for addressing challenges in time-domain science, from energy conversion to neurobiological control. While desirable temporal properties of x-ray pulses can be enhanced by optics, conventional x-ray optics are inherently massive in size, hence, never dynamic. We demonstrate highly ultrafast x-ray optics-on-a-chip based on MEMS capable of modulating hard x-ray pulses exceeding 350 MHz, 10 3 × higher than any other mechanical modulator, with a pulse purity >10 6 without compromising the spectral brilliance. Moreover, the timing characteristics of the devices can be tuned on-the-fly to deliver optimal pulse properties to create a host of dynamic x-ray instruments and applications, impossible with traditional optics of 10 9 × bulkier and more massive. The advent of the ultrafast optics-on-a-chip heralds a new paradigm of x-ray photonics, time-domain science, and accelerator diagnostics, especially at not only the future-generation light sources that offer coherent and high-frequency pulses but also lab-based facilities that normally do not offer timing structures.

42 ENGINEERING↗

DOE OSTI2017

IN2 Profile: 7AC Technologies Takes High-Efficiency Air Conditioning to a New Level

As part of the Wells Fargo Innovation Incubator (IN²) program, 7AC Technologies has developed a liquid desiccant evaporative technology that will result in a 40-50% energy savings for commercial buildings. The IN² program launched in October 2014 and is part of Wells Fargo’s 2020 Environmental Commitment to provide $100 million to environmentally-focused nonprofits and universities. The goal is to create an ecosystem that fosters and accelerates the commercialization of promising commercial buildings technologies that can provide scalable solutions to reduce the energy impact of buildings. According to the Department of Energy, nearly 40 percent of energy consumption in the U.S. today comes from buildings at an estimated cost of $413 billion.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗