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DOE OSTI2020

Temperature-independent giant dielectric response in transitional BaTiO 3 thin films

Ferroelectric materials exhibit the largest dielectric permittivities and piezoelectric responses in nature, making them invaluable in applications from supercapacitors or sensors to actuators or electromechanical transducers. The origin of this behavior is their proximity to phase transitions. However, the largest possible responses are most often not utilized due to the impracticality of using temperature as a control parameter and to operate at phase transitions. This has motivated the design of solid solutions with morphotropic phase boundaries between different polar phases that are tuned by composition and that are weakly dependent on temperature. Thus far, the best piezoelectrics have been achieved in materials with intermediate (bridging or adaptive) phases. But so far, complex chemistry or an intricate microstructure has been required to achieve temperature-independent phase-transition boundaries. Here, we report such a temperature-independent bridging state in thin films of chemically simple BaTiO3. A coexistence among tetragonal, orthorhombic, and their bridging low-symmetry phases are shown to induce continuous vertical polarization rotation, which recreates a smear in-transition state and leads to a giant temperature-independent dielectric response. The current material contains a ferroelectric state that is distinct from those at morphotropic phase boundaries and cannot be considered as ferroelectric crystals. We believe that other materials can be engineered in a similar way to contain a ferroelectric state with gradual change of structure, forming a class of transitional ferroelectrics. Similar mechanisms could be utilized in other materials to design low-power ferroelectrics, piezoelectrics, dielectrics, or shape-memory alloys, as well as efficient electro- and magnetocalorics.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Prediction of vacancy defect diffusion paths in high entropy alloys via machine learning on molecular dynamics data

Identifying the diffusion path of point defects is a critical step in understanding their evolution and the mechanisms of related phenomena. Defect diffusion occurs at small length and time scales, with impacts on material properties that may continue to evolve over ns to μs, ms, and the continuum scale (s, min, etc., and cm, m, etc.). The time scale accessible to molecular dynamics (MD) simulations is limited by small step sizes, typically in the fs range. Thus, surrogate models of MD simulations through machine learning (ML)-based algorithms are of great interest, especially for complex systems such as high entropy alloys (HEAs). In this work, dynamics governing vacancy migration in HEA were approximated with graph convolutional network (GCN) models as ansatzes for kinetic Monte Carlo (KMC) rate catalogs. Network design considered that diffusion in crystalline solids generally depends on interactions between defects and their immediate neighbor atoms. Graphs represented the vacancy surroundings, MD-generated trajectories provided training and comparison datasets, and unsupervised GCN models approximated interatomic dynamics governing vacancy migration in HEAs as ansatzes for KMC. A proof-of-concept model trained on MD data for the Fe, Ni, Cr, Co, and Cu HEA environment was used with two different neighbor interactions to assess the feasibility of training a GCN to predict vacancy defect transition rates in the HEA environment. The resulting setup rapidly generated MD-formatted synthetic trajectories based on dynamics learned from the MD training set, with a time acceleration of roughly two orders of magnitude and a similar diffusion coefficient to MD observations. Additionally, Nudged Elastic Band (NEB) calculations were performed on randomly generated FeNiCrCoCu HEA structures to determine vacancy migration barriers across nearest-neighbor sites. Transition probabilities for each jump, categorized by atomic type, were extracted from these calculations. NEB-based and GCN-based approaches led to similar outcomes.

Reimer, C↗

DOE OSTI2021

Situating the Vector Density Approach Among Contemporary Continuum Theories of Dislocation Dynamics

Abstract For the past century, dislocations have been understood to be the carriers of plastic deformation in crystalline solids. However, their collective behavior is still poorly understood. Progress in understanding the collective behavior of dislocations has primarily come in one of two modes: the simulation of systems of interacting discrete dislocations and the treatment of density measures of varying complexity that are considered as continuum fields. A summary of contemporary models of continuum dislocation dynamics is presented. These include, in order of complexity, the two-dimensional statistical theory of dislocations, the field dislocation mechanics treating the total Kröner–Nye tensor, vector density approaches that treat geometrically necessary dislocations on each slip system of a crystal, and high-order theories that examine the effect of dislocation curvature and distribution over orientation. Each of theories contain common themes, including statistical closure of the kinetic dislocation transport equations and treatment of dislocation reactions such as junction formation. An emphasis is placed on how these common themes rely on closure relations obtained by analysis of discrete dislocation dynamics experiments. The outlook of these various continuum theories of dislocation motion is then discussed.

Engineering↗

DOE OSTI2020

Gamma Equipment System Requirements by Application

This document outlines a set of requirements for gamma sensitive systems applied to three different applications: (1) homeland security (search and identification); (2) in-situ quantification; and (3) quantification in a material characterization laboratory. These three applications represent a range of activities that a country might use for locating, identifying, and quantifying radioactive material. These applications require increasing accuracy and system advancements, and skill levels. This document considers systems with various detector types and are characterized by their energy resolution: (1) low resolution (e.g., NaI(Tl) scintillation) and (2) higher resolution (e.g., high-purity germanium [HPGe] solid state) systems. The higher resolution systems also include cadmium zinc telluride (CZT) and only mechanically cooled HPGe systems are considered. These detectors and their associated acquisition hardware and analysis software afford a broad range of capabilities with corresponding ranges of complexity, maintainability, and cost. Ultimately, the equipment must meet the measurement goals of the application, and compliance with a given list of hardware specifications does not in itself guarantee meeting those goals. Examples of typical performance objectives for international safeguards applications are documented in International Target Values 2010 for Measurement Uncertainties in Safeguarding Nuclear Materials (IAEA, STR-368, November 2010). Selection of the detector type best suited to a specific application is often a compromise between “state of the art” or best available option and what is practical.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Enhanced H 2 production from subsurface through organic acids stimulation Report

Geologic hydrogen (H 2 ) generation through serpentinization of ultramafic rocks presents a promising alternative to conventional hydrogen production, utilizing Earth's abundant magnesium- and iron-rich minerals. This study explores the use of short-chain organic acids (specifically malic acid, MA; and citric acid, CA) to enhance hydrogen yields by stimulating mineral dissolution and iron oxidation from ultramafic rock samples. Batch experiments were conducted with crushed peridotite samples from the Tamarack Complex (Minnesota) and Del Puerto Ophiolite (California). Experiments employed 0.05 M and 0.1 M solutions of MA or CA, under 500 psi (35 bar) nitrogen pressure, at temperatures up to 150 °C. Real-time gas monitoring, aqueous chemistry and solid-phase analyses were performed to track reaction progress and hydrogen production.

08 HYDROGEN↗

DOE OSTI2025

Enhanced H 2 production from subsurface through organic acids stimulation

Geologic hydrogen (H₂) generation through serpentinization of ultramafic rocks presents a promising alternative to conventional hydrogen production, utilizing Earth's abundant magnesium- and iron-rich minerals. This study explores the use of short-chain organic acids (specifically malic acid, MA; and citric acid, CA) to enhance hydrogen yields by stimulating mineral dissolution and iron oxidation from ultramafic rock samples. Batch experiments were conducted with crushed peridotite samples from the Tamarack Complex (Minnesota) and Del Puerto Ophiolite (California). Experiments employed 0.05 M and 0.1 M solutions of MA or CA, under 500 psi (35 bar) nitrogen pressure, at temperatures up to 150 °C. Real-time gas monitoring, aqueous chemistry and solid-phase analyses were performed to track reaction progress and hydrogen production.

08 HYDROGEN↗

DOE OSTI2025

Harvesting Energy from Wastewater by Converting Sewage

This project aims were to develop and demonstrate a scalable, integrated process to convert sewage sludge into renewable natural gas (RNG), enabling wastewater treatment plants (WWTPs) to become net energy producers. The system proposal integrates autothermal hydrothermal liquefaction (AT-HTL), supercritical salt precipitation (SCSP), and hydrothermal gasification (HTG), collectively forming the Supercritical Sludge-to-Gas (SC-S2G) platform. Initially, batch hydrothermal liquefaction reactions were used to screen sewage sludge using AT-HTL (later termed RI-HTL) conversion to biocrude, aqueous and char phases compared to hydrothermal liquefaction (HTL). Significant improvement in biocrude yield using peroxide addition at O:C ratio of 0.05 and under conditions of 300°C for 10 minutes gave 57% biocrude yield and 85% fluid carbon yield (biocrude plus aqueous), while minimizing the loss of carbon to char solids (~7%). Hence, RI-HTL was shown to be effective for conversion of real sewage sludge. The corrosion of the alloy reactor tubes or vessels is an important factor when developing a process that includes an oxidant and a chemically complex feed like sewage sludge. We investigated the corrosion rates on metal alloys at 350°C for 240 hours. Corrosion rates of 0.21 and 0.26 mpy for 304L and 316L stainless steel were measured respectively. The corrosion information obtained in this investigation was utilized by PNNL for design, materials sourcing and construction of the pilot scale continuous flow system.

09 BIOMASS FUELS↗

NASA NTRS1977

Design techniques for modular integrated utility systems

Features basic to the integrated utility system, such as solid waste incineration, heat recovery and usage, and water recycling/treatment, are compared in terms of cost, fuel conservation, and efficiency to conventional utility systems in the same mean-climatic area of Washington, D. C. The larger of the two apartment complexes selected for the test showed the more favorable results in the three areas of comparison. Restrictions concerning the sole use of currently available technology are hypothetically removed to consider the introduction and possible advantages of certain advanced techniques in an integrated utility system; recommendations are made and costs are estimated for each type of system.

Wolfer, B. M.↗

NASA NTRS1983

Sputtering of the gallium-indium eutectic alloy in the liquid phase

Watson and Haff (1980) have discussed a theory which is designed to explain quantitatively isotopic fractionation effects observed during sputtering of simple or complex targets. This theory is based on the assumption that most of the atoms sputtered from a surface originate in the top monolayer. The present investigation is mainly concerned with a direct experimental test of that assumption. The sputtering of both solid and liquid phases of gallium, indium, and the gallium-indium eutectic alloy is studied. Results obtained with the aid of ion scattering and Auger spectroscopy show that, in agreement with rough theoretical expectations, the surface monolayer of a gallium-indium alloy with 16.5 percent indium in bulk contains more than 94 percent indium, while the next layer can be only slightly enriched.

Dumke, M. F.↗

NASA NTRS2008

Friction Stir Welding

Friction stir welding (FSW) is a solid state welding process invented in 1991 at The Welding Institute in the United Kingdom. A weld is made in the FSW process by translating a rotating pin along a weld seam so as to stir the sides of the seam together. FSW avoids deleterious effects inherent in melting and promises to be an important welding process for any industries where welds of optimal quality are demanded. This article provides an introduction to the FSW process. The chief concern is the physical effect of the tool on the weld metal: how weld seam bonding takes place, what kind of weld structure is generated, potential problems, possible defects for example, and implications for process parameters and tool design. Weld properties are determined by structure, and the structure of friction stir welds is determined by the weld metal flow field in the vicinity of the weld tool. Metal flow in the vicinity of the weld tool is explained through a simple kinematic flow model that decomposes the flow field into three basic component flows: a uniform translation, a rotating solid cylinder, and a ring vortex encircling the tool. The flow components, superposed to construct the flow model, can be related to particular aspects of weld process parameters and tool design; they provide a bridge to an understanding of a complex-at-first-glance weld structure. Torques and forces are also discussed. Some simple mathematical models of structural aspects, torques, and forces are included.

Nunes, Arthur C., Jr.↗

NASA NTRS2012

Finite Element Models for Electron Beam Freeform Fabrication Process

Electron beam freeform fabrication (EBF3) is a member of an emerging class of direct manufacturing processes known as solid freeform fabrication (SFF); another member of the class is the laser deposition process. Successful application of the EBF3 process requires precise control of a number of process parameters such as the EB power, speed, and metal feed rate in order to ensure thermal management; good fusion between the substrate and the first layer and between successive layers; minimize part distortion and residual stresses; and control the microstructure of the finished product. This is the only effort thus far that has addressed computer simulation of the EBF3 process. The models developed in this effort can assist in reducing the number of trials in the laboratory or on the shop floor while making high-quality parts. With some modifications, their use can be further extended to the simulation of laser, TIG (tungsten inert gas), and other deposition processes. A solid mechanics-based finite element code, ABAQUS, was chosen as the primary engine in developing these models whereas a computational fluid dynamics (CFD) code, Fluent, was used in a support role. Several innovative concepts were developed, some of which are highlighted below. These concepts were implemented in a number of new computer models either in the form of stand-alone programs or as user subroutines for ABAQUS and Fluent codes. A database of thermo-physical, mechanical, fluid, and metallurgical properties of stainless steel 304 was developed. Computing models for Gaussian and raster modes of the electron beam heat input were developed. Also, new schemes were devised to account for the heat sink effect during the deposition process. These innovations, and others, lead to improved models for thermal management and prediction of transient/residual stresses and distortions. Two approaches for the prediction of microstructure were pursued. The first was an empirical approach involving the computation of thermal gradient, solidification rate, and velocity (G,R,V) coupled with the use of a solidification map that should be known a priori. The second approach relies completely on computer simulation. For this purpose a criterion for the prediction of morphology was proposed, which was combined with three alternative models for the prediction of microstructure; one based on solidification kinetics, the second on phase diagram, and the third on differential scanning calorimetry data. The last was found to be the simplest and the most versatile; it can be used with multicomponent alloys and rapid solidification without any additional difficulty. For the purpose of (limited) experimental validation, finite element models developed in this effort were applied to three different shapes made of stainless steel 304 material, designed expressly for this effort with an increasing level of complexity. These finite element models require large computation time, especially when applied to deposits with multiple adjacent beads and layers. This problem can be overcome, to some extent, by the use of fast, multi-core computers. Also, due to their numerical nature coupled with the fact that solid mechanics- based models are being used to represent the material behavior in liquid and vapor phases as well, the models have some inherent approximations that become more pronounced when dealing with multi-bead and multi-layer deposits.

Chandra, Umesh↗

DOE OSTI2022

Current limitations of solid-state NMR in carbohydrate and cell wall research

High-resolution investigation of cell wall materials has emerged as an important application of biomolecular solid-state NMR (ssNMR). Multidimensional correlation experiments have become a standard method for obtaining sufficient spectral resolution to determine the polymorphic structure of carbohydrates and address biochemical questions regarding the supramolecular organization of cell walls. Here, using plant cellulose and matrix polysaccharides as examples, we will review how the multifaceted complexity of polysaccharide structure is impeding the resonance assignment process and assess the available biochemical and spectroscopic approaches that could circumvent this barrier. We will emphasize the ineffectiveness of the current methods in reconciling the ever-growing dataset and deriving structural information. We will evaluate the protocols for achieving efficient and homogeneous hyperpolarization across the cell wall material using magic-angle spinning dynamic nuclear polarization (MAS-DNP). Critical questions regarding the line-broadening effects of cell wall molecules at cryogenic temperature and by paramagnetic biradicals will be considered. Finally, the MAS-DNP method will be placed into a broader context with other structural characterization techniques, such as cryo-electron microscopy, to advance ssNMR research in carbohydrate and cell wall biomaterials.

09 BIOMASS FUELS↗

NASA NTRS2001

Solid Lubrication Fundamentals and Applications: Abrasion: Plowing and Cutting - Chapter 5

Chapter 5 discusses abrasion, a common wear phenomenon of great economic importance. It has been estimated that 50% of the wear encountered in industry is due to abrasion. Also, it is the mechanism involved in the finishing of many surfaces. Experiments are described to help in understanding the complex abrasion process and in predicting friction and wear behavior in plowing and/or cutting. These experimental modelings and measurements used a single spherical pin (asperity) and a single wedge pin (asperity). Other two-body and three-body abrasion studies used hard abrasive particles.

Miyoshi, Kazuhisa↗

DOE OSTI2022

Real-time Measurements of Complex Transition Metal Oxide Nanostructure Growth (Final Technical Report)

This is the final technical report for a collaborative project between the Ross Lab at MIT and the Filler Lab at Georgia Tech. The project aimed to combine in situ microscopy and spectroscopy measurements to answer fundamental questions about the physics and chemistry governing the bottom-up vapor-solid-liquid (VLS) growth of one-dimensional (1-D) functional oxides. This work supported one PhD student and 1 postdoc. One paper has been published and 5 others are in preparation. To date, this work has been presented at 5 conferences.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Continuum-Level Modeling of Li-Ion Battery SEI by Upscaling Atomistically Informed Reaction Mechanisms

Understanding and controlling solid-electrolyte interphase (SEI) formation to stabilize cell performance is a significant challenge for next-generation Li-ion battery technologies. In recent years, computational modeling has become an essential tool in providing fundamental insights into SEI properties and dynamics. However, neither atomistic nor continuum-level approaches alone can capture the complexities of SEI chemistry across all relevant length and time scales. In this work, a continuum-level model is developed that is informed by reaction mechanisms obtained from first-principle calculations. The atomistically informed continuum-level model is used to understand electrolyte degradation, including the decomposition of ethylene carbonate (EC), ethyl methyl carbonate (EMC), and fluoroethylene carbonate (FEC). The model presented here is the most chemically complex continuum-level SEI model in the literature to date. The SEI model is calibrated against experimental irreversible leakage currents and shows qualitative agreement with expected SEI growth trends. The model framework is expected to accelerate fundamental understanding of SEI formation, facilitate mechanism development feedback, and dynamically interact with experimental insights.

continuum-level model↗

DOE OSTI2021

Observing and Modeling the Sequential Pairwise Reactions that Drive Solid‐State Ceramic Synthesis

Abstract Solid‐state synthesis from powder precursors is the primary processing route to advanced multicomponent ceramic materials. Designing reaction conditions and precursors for ceramic synthesis can be a laborious, trial‐and‐error process, as heterogeneous mixtures of precursors often evolve through a complicated series of reaction intermediates. Here, ab initio thermodynamics is used to model which pair of precursors has the most reactive interface, enabling the understanding and anticipation of which non‐equilibrium intermediates form in the early stages of a solid‐state reaction. In situ X‐ray diffraction and in situ electron microscopy are then used to observe how these initial intermediates influence phase evolution in the synthesis of the classic high‐temperature superconductor YBa 2 Cu 3 O 6+ x (YBCO). The model developed herein rationalizes how the replacement of the traditional BaCO 3 precursor with BaO 2 redirects phase evolution through a low‐temperature eutectic melt, facilitating the formation of YBCO in 30 min instead of 12+ h. Precursor selection plays an important role in tuning the thermodynamics of interfacial reactions and emerges as an important design parameter in planning kinetically favorable synthesis pathways to complex ceramic materials.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Building [U IV 70 (OH) 36 (O) 64 ] 4– oxocluster frameworks with sulfate, transition metals, and U V

Uranium (IV) oxide clusters, colloids, and materials are designed and studied for 1) nuclear materials applications, 2) understanding environmental fate and transport of actinides, and 3) exploring the complex bonding behavior of open-shell f-elements. U IV -oxyhydroxsulfate clusters are particularly relevant in industrial processes and in nature. Recent studies have shown that counter-cations to these polynuclear anions differentiate rich structural topologies in the solid-state. Here we present nine different structures with wheel-shaped [U 70 (OH) 36 (O) 64 (SO 4 ) 60 ] 4- (U 70 ) linked into 1-dimensional and 2-dimensional frameworks with sulfate, divalent transition metals (Cr II , Fe II , Co II , Ni II ) and U V . Here, the small-angle X-ray scattering of these phases dissolved in butylamine reveals differing supramolecular assembly of U 70 clusters, controlled primarily by sulfates. However, observed trends in transition metal linking guide future design of U 70 -materials with different topologies. Finally, U 70 linking via U IV -O-U V -O-U IV bridges presents a rare example of mixed oxidation state uranium oxides without disorder.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Complementing Nanoscale Galvanic Exchange with Redox Manipulation toward Architectural Control of Multimetallic Hollow Nanostructures

Galvanic exchange occurring within the confinement by nanoparticulate templates provides a unique pathway to controllably transform solid metallic nanoparticles into architecturally more sophisticated multimetallic hollow nanostructures under facile reaction conditions. As such, in this Minireview, we elaborately discuss how the nanoparticle-templated galvanic exchange can be deliberately coupled with redox manipulation to synthesize a large library of complex multimetallic hollow nanostructures exhibiting precisely tailored architectures and compositions, with a particular emphasis on important mechanistic insights concerning the dynamic interplay among multiple structure-remodeling processes that synergistically dictate the versatile nanoparticle transforming behaviors during kinetically and regioselectively modulated galvanic exchange reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗