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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons

Oxygenated hydrocarbons play important roles in combustion science as renewable fuels and additives, but many details about their combustion chemistry remain poorly understood. Although many methods exist for computing accurate electronic energies of molecules at equilibrium geometries, a consistent description of entire combustion reaction potential energy surfaces (PESs) requires multireference correlated wavefunction theories. Here we use bond dissociation energies (BDEs) as a foundational metric to benchmark methods based on multireference configuration interaction (MRCI) for several classes of oxygenated compounds (alcohols, aldehydes, carboxylic acids, and methyl esters). We compare results from multireference singles and doubles configuration interaction to those utilizing a posteriori and a priori size-extensivity corrections, benchmarked against experiment and coupled cluster theory. We demonstrate that size-extensivity corrections are necessary for chemically accurate BDE predictions even in relatively small molecules and furnish examples of unphysical BDE predictions resulting from using too-small orbital active spaces. We also outline the specific challenges in using MRCI methods for carbonyl-containing compounds. The resulting complete basis set extrapolated, size-extensivity-corrected MRCI scheme produces BDEs generally accurate to within 1 kcal/mol, laying the foundation for this scheme's use on larger molecules and for more complex regions of combustion PESs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

SU-E-J-08: A Hybrid Three Dimensional Registration Framework for Image-Guided Accurate Radiotherapy System ARTS-IGRT

Purpose: The purpose of this work was to develop a registration framework and method based on the software platform of ARTS-IGRT and implement in C++ based on ITK libraries to register CT images and CBCT images. ARTS-IGRT was a part of our self-developed accurate radiation planning system ARTS. Methods: Mutual information (MI) registration treated each voxel equally. Actually, different voxels even having same intensity should be treated differently in the registration procedure. According to their importance values calculated from self-information, a similarity measure was proposed which combined the spatial importance of a voxel with MI (S-MI). For lung registration, Firstly, a global alignment method was adopted to minimize the margin error and achieve the alignment of these two images on the whole. The result obtained at the low resolution level was then interpolated to become the initial conditions for the higher resolution computation. Secondly, a new similarity measurement S-MI was established to quantify how close the two input image volumes were to each other. Finally, Demons model was applied to compute the deformable map. Results: Registration tools were tested for head-neck and lung images and the average region was 128*128*49. The rigid registration took approximately 2 min and converged 10% faster than traditional MI algorithm, the accuracy reached 1mm for head-neck images. For lung images, the improved symmetric Demons registration process was completed in an average of 5 min using a 2.4GHz dual core CPU. Conclusion: A registration framework was developed to correct patient's setup according to register the planning CT volume data and the daily reconstructed 3D CBCT data. The experiments showed that the spatial MI algorithm can be adopted for head-neck images. The improved Demons deformable registration was more suitable to lung images, and rigid alignment should be applied before deformable registration to get more accurate result. Supported by National Natural Science Foundation of China (NO.81101132) and Natural Science Foundation of Anhui Province (NO.11040606Q55)

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

U.S. Wind Energy Manufacturing and Supply Chain: A Competitiveness Analysis

The goal of the project was to develop a greater understanding of the key factors determining wind energy component manufacturing costs and pricing on a global basis in order to enhance the competitiveness of U.S. manufacturers, and to reduce installed systems cost. Multiple stakeholders including DOE, turbine OEMs, and large component manufactures will all benefit by better understanding the factors determining domestic competitiveness in the emerging offshore and next generation land-based wind industries. Major objectives of this project were to: 1. Carry out global cost and process comparisons for 5MW jacket foundations, blades, towers, and permanent magnet generators; 2. Assess U.S. manufacturers’ competitiveness and potential for cost reduction; 3. Facilitate informed decision-making on investments in U.S. manufacturing; 4. Develop an industry scorecard representing the readiness of the U.S. manufacturers’ to produce components for the next generations of wind turbines, nominally 3MW land-based and 5MW offshore; 5. Disseminate results through the GLWN Wind Supply Chain GIS Map, a free website that is the most comprehensive public database of U.S. wind energy suppliers; 6. Identify areas and develop recommendations to DOE on potential R&D areas to target for increasing domestic manufacturing competitiveness, per DOE’s Clean Energy Manufacturing Initiative (CEMI). Lists of Deliverables 1. Cost Breakdown Competitive Analyses of four product categories: tower, jacket foundation, blade, and permanent magnet (PM) generator. The cost breakdown for each component includes a complete Bill of Materials with net weights; general process steps for labor; and burden adjusted by each manufacturer for their process categories of SGA (sales general and administrative), engineering, logistics cost to a common U.S. port, and profit. 2. Value Stream Map Competitiveness Analysis: A tool that illustrates both information and material flow from the point of getting a customer order at the manufacturing plant; to the orders being forwarded by the manufacturing plant to the material suppliers; to the material being received at the manufacturing plant and processed through the system; to the final product being shipped to the Customer. 3. Competitiveness Scorecard: GLWN developed a Wind Industry Supply Chain Scorecard that reflects U.S. component manufacturers’ readiness to supply the next generation wind turbines, 3MW and 5MW, for land-based and offshore applications. 4. Wind Supply Chain Database & Map: Expand the current GLWN GIS Wind Supply Chain Map to include offshore elements. This is an on-line, free access, wind supply chain map that provides a platform for identifying active and emerging suppliers for the land-based and offshore wind industry, including turbine component manufacturers and wind farm construction service suppliers.

17 WIND ENERGY↗
DOE OSTI2018

High-Efficiency Housing at the Fort Peck Indian Reservation: Opportunities and Lessons Learned

This project was initiated to provide design assistance in an effort to maximize energy performance for affordable housing at the Fort Peck Indian Reservation near Poplar, Montana. The Make It Right Foundation (MIRF) built 20 high performing homes (LEED Platinum) in 2015 and 2016 with three (3) different design options. NREL and EPA set out to provide energy analysis along with measurement and verification (M and V) of the homes to characterize energy use and provide clarity for future decision making with regard to tribal housing options. The results included herein summarize the energy end uses and documents projected energy impacts from various aspects of the MIRF home designs and construction. This report includes an analysis of energy use in 5 MIRF homes, comparing energy use across the different styles and configurations. Energy models were created for the 2 styles of MIRF homes, including renewable energy assessment for photovoltaic (PV) systems. Existing tribal housing has also been analyzed, with 5 housing units being analyzed for energy use and an energy model being created for 1 housing unit. The findings of this study highlight many of the challenges that arise when attempting to construct high performance housing in a region where such construction practices are still relatively rare. Homes in Poplar are well designed and, for the most part, and include climate specific design considerations appropriate for northeastern Montana. The most significant issues identified in MIRF homes were related to the work done to put the homes on the foundation, insulate the crawlspaces, and do final connection with the utilities. The Taxed II Credit homes are well designed and well suited to northeastern Montana, and with slight modifications to the design and construction could be very efficient. All occupant comfort and energy usage issues that were identified during the site visits can be remedied through retrofit measures that are relatively inexpensive. Energy efficiency opportunities were found that can be implemented in each of the homes. These retrofits are generally inexpensive and have a quick return on investment. While the MIRF houses as well as the Taxed II Credit homes can achieve high levels of energy performance with modest retrofits. Similar houses built in the future could achieve even better performance with minor design changes, and generally low incremental cost. Renewable energy systems are economically feasible in this area, but the payback is on the high side of what would likely be acceptable to homeowners. If the price of solar comes down to $2/watt installed, the systems will achieve a simple payback of 13 years, which is likely a return on investment that is attractive to homeowners. If the homes are made sufficiently tight to be high performance, energy recovery ventilators will be necessary to maintain acceptable indoor air quality. The Taxed II Credit homes are already equipped with heat recovery ventilators (HRVs), and they seem to function well. As PV prices continue to decline, start implementing projects as they become cost effective.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2017

Characterizing the Benefits of Seismic Isolation of Nuclear Structures in Terms of Reduced Risk and Cost

Seismic isolation is a mature technology that has been implemented in many civil structures, including buildings, bridges, liquid natural gas tanks, and off shore oil platforms, both in the United States and other countries, to mitigate the damaging effects of earthquakes. Seismic isolation has also been used in nuclear structures in France and South Africa, but not yet in the United States: neither in the Department of Energy facilities nor in commercial nuclear power plants (NPPs). This is primarily due to a lack of guidelines, codes and standards for the analysis, design and construction specific to seismically isolated nuclear structures. However, seismic isolation of nuclear structures has seen increased research interest in the recent years and the recently published national consensus standard, America Society of Civil Engineers (ASCE) Standard 4-16 'Seismic analysis of safety related nuclear structures', now incorporates language and commentary (Chapter 12) for seismically isolating surface or near-surface-mounted nuclear facilities, including NPPs. Seismic isolation substantially reduces horizontal seismic loads (demands) on structures, systems, and components. Reduction in demand results in four potential benefits: (1) economic: reduction in capital cost, (2) increased safety: reduction in the mean annual frequency of unacceptable performance, (3) insurance: protection against increases in the known seismic hazard after construction by minimizing the effort to re-qualify and re-certify structures, systems and components, and (4) recertification: the opportunity to certify an existing NPP design for a region of higher seismic hazard. Item (2) above, an increase in safety (reduction of seismic risk), was explored in Huang et al., wherein it was demonstrated that the implementation of seismic isolation reduced seismic risk in nuclear power plant structures. Studies that assess item (1) have not been performed although the use of isolation may lead to large reductions in the capital cost of safety-related nuclear facilities. Funding provided by Nuclear Safety Research and Development in the Department of Energy (DOE) allowed the authors to develop a framework for assessing the economic benefits and reductions in seismic risk afforded by the use of seismic (base) isolation. The framework includes probabilistic risk assessment and estimation of overnight capital costs (OCC's) of a sample generic DOE nuclear facility (GDNF). The project is documented in detail in Bolisetti et al. and Yu et al., and key results are presented here. The GDNF considered in this study is based on a facility constructed at the Idaho National Laboratory. The GDNF is a two-story reinforced concrete building with an embedded basemat and is founded on soft rock at the boundary of Site Class B and Site Class C (B/C boundary) as characterized by ASCE/SEI Standard 7. The GDNF is assumed to handle radiological materials, and its structure, systems and components (SSC's) are designed to effectively confine these materials in the event of an internal failure. The GDNF is populated with components that are generic to safety-related nuclear structures. A single system, which is intended to confine a loss of materials-at-risk (MAR) to the interior of the structure, is chosen for this study. Accordingly, a hypothetical event tree and fault tree are assumed for risk assessment. The isolation system for the GDNF is designed per Chapter 12 of ASCE/SEI 4-16 but is not optimized. The isolation system consists of 38 lead rubber bearings installed in one horizontal plane below the basemat. Details of the GDNF, including the SSC's, event tree and fault tree, and isolation system, are presented in the project report and Yu et al.. This study includes seismic risk assessment and cost estimation for four cases: (1) the GDNF is located at a site of low to moderate seismic hazard and is constructed on a conventional (non-isolated) foundation; (2) the GDNF is located at the same site as case 1, but is seismically isolated; (3) the GDNF is located at a site of high seismic hazard and is constructed on a conventional foundation; and (4) the GDNF is located at the same site of high seismic hazard as case 3, but is seismically isolated. In this study, the DOE site at Idaho National Laboratory (INL) is chosen as the low to moderate seismic hazard site for cases 1 and 2, and the Los Alamos National Laboratory (LANL) is chosen as the high seismic hazard site for cases 3 and 4.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Genomic approaches to accelerate American chestnut restoration

More than a century after two introduced pathogens killed billions of American chestnut trees, introgression of resistance alleles from Chinese chestnuts has contributed to the recovery of self-sustaining populations. However, progress has been slow because of the complex genetic architecture of resistance. To better understand blight resistance, we compared reference genomes, gene expression responses, and stem metabolite profiles of the resistant Chinese and susceptible American chestnut species. To accelerate resistance breeding, we conducted large-scale phenotyping and genotyping in hybrids of these species. Simulation and inoculation experiments suggest that significant resistance gains are possible through selectively breeding trees with an average of 70 to 85% American chestnut ancestry. In conclusion, the resources developed in this work are foundational for breeding to create diverse restoration populations with sufficient disease resistance and competitive growth.

Westbrook, Jared W. [The American Chestnut Foundat↗
DOE OSTI2020

High-Throughput Analysis of Materials for Chemical Looping Processes

Chemical looping is a promising approach for improving the energy efficiency of many industrial chemical processes. However, a major limitation of modern chemical looping technologies is the lack of suitable active materials to mediate the involved subreactions. Identification of suitable materials has been historically limited by the scarcity of high-temperature (>600 °C) thermochemical data to evaluate candidate materials. An accuratethermodynamic approach is demonstrated here to rapidly identify active materials which is applicable to a wide variety of chemical looping chemistries. Application of this analysis to chemical looping combustion correctly classifies 17/17 experimentally studied redox materials by their viability and identifies over 1300 promising yet previously unstudied active materials. This approach is further demonstrated by analyzing redox pairs for mediating a novel chemical looping process for producing pure SO2 from raw sulfur and air which could provide a more efficient and lower emission route to sulfuric acid. 12 promising redox materials for this process are identified, two of which are supported by previous experimental studies of their individual oxidation and reduction reactions. This approach provides the necessary foundation for connecting process design with high-throughput material discovery to accelerate the innovation and development of a wide range of chemical looping technologies.

chemical looping↗
DOE OSTI2016

Hybrid Ultra‐Microporous Materials for Selective Xenon Adsorption and Separation

Abstract The demand for Xe/Kr separation continues to grow due to the industrial significance of high‐purity Xe gas. Current separation processes rely on energy intensive cryogenic distillation. Therefore, less energy intensive alternatives, such as physisorptive separation, using porous materials, are required. Herein we show that an underexplored class of porous materials called hybrid ultra‐microporous materials (HUMs) affords new benchmark selectivity for Xe separation from Xe/Kr mixtures. The isostructural materials, CROFOUR‐1‐Ni and CROFOUR‐2‐Ni, are coordination networks that have coordinatively saturated metal centers and two distinct types of micropores, one of which is lined by CrO 4 2− (CROFOUR) anions and the other is decorated by the functionalized organic linker. These nets offer unprecedented selectivity towards Xe. Modelling indicates that the selectivity of these nets is tailored by synergy between the pore size and the strong electrostatics afforded by the CrO 4 2− anions.

Mohamed, Mona H.↗
DOE OSTI2016

Estimating heterotrophic respiration at large scales: challenges, approaches, and next steps

Heterotrophic respiration (HR), the aerobic and anaerobic processes mineralizing organic matter, is a key carbon flux but one impossible to measure at scales significantly larger than small experimental plots. This impedes our ability to understand carbon and nutrient cycles, benchmark models, or reliably upscale point measurements. Given that a new generation of highly mechanistic, genomic-specific global models is not imminent, we suggest that a useful step to improve this situation would be the development of "Decomposition Functional Types" (DFTs). Analogous to plant functional types (PFTs), DFTs would abstract and capture important differences in HR metabolism and flux dynamics, allowing models to efficiently group and vary these characteristics across space and time. We argue that DFTs should be initially informed by top-down expert opinion, but ultimately developed using bottom-up, data-driven analyses, and provide specific examples of potential dependent and independent variables that could be used. We present and discuss an example clustering analysis to show how model-produced annual HR can be broken into distinct groups associated with global variability in biotic and abiotic factors, and demonstrate that these groups are distinct from already-existing PFTs. A similar analysis, incorporating observational data, could form a basis for future DFTs. Finally, we suggest next steps and critical priorities: collection and synthesis of existing data; more in-depth analyses combining open data with high-performance computing; rigorous testing of analytical results; and planning by the global modeling community for decoupling decomposition from fixed site data. These are all critical steps to build a foundation for DFTs in global models, thus providing the ecological and climate change communities with robust, scalable estimates of HR at large scales.

carbon cycle↗
DOE OSTI2021

The Wasatch Environmental Observatory: A mountain to urban research network in the semi‐arid western US

Abstract The 2085 km 2 Jordan River Basin, and its seven sub‐catchments draining the Central Wasatch Range immediately east of Salt Lake City, UT, are home to an array of hydrologic, atmospheric, climatic and chemical research infrastructure that collectively forms the Wasatch Environmental Observatory (WEO). WEO is geographically nested within a wildland to urban land‐use gradient and built upon a strong foundation of over a century of discharge and climate records. A 2200 m gradient in elevation results in variable precipitation, temperature and vegetation patterns. Soil and subsurface structure reflect systematic variation in geology from granitic, intrusive to mixed sedimentary clastic across headwater catchments, all draining to the alluvial or colluvial sediments of the former Lake Bonneville. Winter snowfall and spring snowmelt control annual hydroclimate, rapid population growth dominates geographic change in lower elevations and urban gas and particle emissions contribute to episodes of severe air pollution in this closed‐basin. Long‐term hydroclimate observations across this diverse landscape provide the foundation for an expanding network of infrastructure in both montane and urban landscapes. Current infrastructure supports both basic and applied research in atmospheric chemistry, biogeochemistry, climate, ecology, hydrology, meteorology, resource management and urban redesign that is augmented through strong partnerships with cooperating agencies. These features allow WEO to serve as a unique natural laboratory for addressing research questions facing seasonally snow‐covered, semi‐arid regions in a rapidly changing world and an excellent facility for providing student education and research training.

Follstad Shah, Jennifer J.↗
DOE OSTI2018

Advancing catalytic fast pyrolysis through integrated multiscale modeling and experimentation: Challenges, progress, and perspectives

Catalytic fast pyrolysis (CFP) is a conversion process that integrates rapid thermochemical depolymerization of solid feedstocks with catalytic transformation to yield small molecules for fuel and chemical products. This process is well-suited for the conversion of nonfossil feedstocks such as biomass and waste plastics, and thereby holds great potential for the production of renewable commodities. In spite of many technological developments in various aspects of CFP achieved over decades of research, this technology has yet to attain commercial success for the production of fuels and chemicals from renewable feedstocks. Effective CFP processes require careful coordination of chemical and physical phenomena that span very large length and time scales. A broad spectrum of scientific progress in both pyrolysis and catalytic upgrading has provided the foundation for successful deployment of CFP, although additional progress in process-scale integration is yet required for commercial realization. Modeling and simulation tools provide an important framework wherein the CFP technologies by be better understood and evaluated from a holistic perspective. Here we provide a detailed description of the multiscale phenomena underlying CFP, describe challenges and associated technical progress, and suggest strategies for an integrated approach to advance this technology toward commercialization.

09 BIOMASS FUELS↗
DOE OSTI2018

A Topological Approach to Representational Data Models

As data accumulate faster and bigger, building representa- tional models has turned into an art form. Despite sharing common data types, each scientific discipline often takes a different approach. In this work, we propose representational models grounded in the mathematics of algebraic topology to understand foundational data types. We present hypergraphs for multi-relational data, point clouds for vector data, and sheaf models when both data types are present and interrelated. These three models use similar principles from algebraic topology and provide a domain-agnostic framework. We will discuss each method, provide ref- erences to their foundational mathematical papers, and give examples of their use.

relational data, relational data, vector data, vec↗
DOE OSTI2023

Path-Integrated X-Ray Images for Multi-Surface Digital Image Correlation (PI-DIC)

X-ray imaging offers unique possibilities for Digital Image Correlation (DIC), opening the door for full-field deformation measurements of a test article in complex environments where optical DIC suffers severe biases or is impossible. While X-ray DIC has been performed in the past with standard DIC codes designed for optical images, the path-integrated nature of X-ray images places constraints on the experimental setup, predominantly that only a single surface of interest moves/deforms. These requirements are difficult to realize for many practical situations and limit the amount of information that can be garnered in a single test. Other X-ray based diagnostics such as Digital Volume Correlation (DVC) and Projection DVC (P-DVC) overcome these obstacles, but DVC is limited to quasi-static tests, and both DVC and P-DVC necessitate high-resolution computed tomography (CT) scan(s) and often require a potentially invasive pattern throughout the volume of the specimen. Here this work presents a novel approach to measure time-resolved displacements and strains on multiple surfaces from a single series of 2D, path-integrated (PI) X-ray images, called PI-DIC. The principle of optical flow or conservation of intensity—the foundation of DIC—was reframed for path-integrated images, for an exemplar setup comprised of two plates moving and deforming independently. Synthetic images were generated for rigid translations, rigid rotations, and uniform stretches, where each plate underwent a unique motion/deformation. Experimental specimens were fabricated (either an aluminum plate with tantalum features or a plastic plate with steel features) and the two specimens were independently translated. PI-DIC was successfully demonstrated with the synthetic images and validated with the experimental images. Prescribed displacements were recovered for each plate from the single set of path-integrated, deformed images. Errors were approximately 0.02 px for the synthetic images with 1.5% image noise, and 0.05 px for the experimental images. These results provide the foundation for PI-DIC to measure motion and deformation of multiple, independent surfaces with subpixel accuracy from a single series of path-integrated X-ray images.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Correction to: Interfacial Microstructural Evolution and Metallurgical Bonding Mechanisms for IN718 Superalloy Joint Produced by Hot Compressive Bonding

First Online: 21 June 2018 The authors would like to acknowledge the financial support given by the National Key Research and Development Program (Grant Number 2016YFB0300401), National Natural Science Foundation of China (Grant Number U1508215), Key Program of the Chinese Academy of Sciences (Grant Number ZDRW-CN-2017-1), and the National Natural Science Foundation of China (Grant Number 51774265). The authors would also like to thank Bijun Xie and Yifeng Guo for their help in the experimental work.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Modeling of Powder Bed Manufacturing Defects

Powder bed additive manufacturing offers unmatched capabilities. The deposition resolution achieved is extremely high enabling the production of innovative functional products and materials. Achieving the desired final quality is, however, hampered by many potential defects that have to be managed in due course of the manufacturing process. Defects observed in products manufactured via powder bed fusion have been studied experimentally. In this effort we have relied on experiments reported in the literature and—when experimental data were not sufficient—we have performed additional experiments providing an extended foundation for defect analysis. There is large interest in reducing the effort and cost of additive manufacturing process qualification and certification using integrated computational material engineering. A prerequisite is, however, that numerical methods can indeed capture defects. A multiscale multiphysics platform is developed and applied to predict and explain the origin of several defects that have been observed experimentally during laser-based powder bed fusion processes. The models utilized are briefly introduced. The ability of the models to capture the observed defects is verified. The root cause of the defects is explained by analyzing the numerical results thus confirming the ability of numerical methods to provide a foundation for rapid process qualification.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Crystal chemistry at high pressure

The chemistry we are taught in school, and we experience in our daily existence occurs at 1 atm. However, pressure spans an astounding 62 orders of magnitude in the Universe in going from the void of interstellar space to the crushing conditions at the center of a neutron star. The way in which pressure affects chemistry is important for Earth and planetary sciences, materials science, in understanding the extreme conditions experienced in nuclear explosions, and it may be key in addressing the future energy needs of our society. In this article we outline how the often neglected pressure variable affects chemistry, beginning from the way in which atomic energy levels are altered. This lays the foundation for understanding the unique crystal and electronic structures that emerge when matter is squeezed, as well as pressure’s effect on chemical reactivity. Finally, we give an overview of the main concepts behind conventional, or phonon-mediated, superconductivity, and describe how the pressure variable may be key in discovering and designing light-element based materials whose superconducting critical temperatures approach room temperature. Here, we discuss some of the main families of superconducting hydrides that have been predicted computationally, and the experimental successes in this exciting and rapidly developing field.

Chemical bonding↗
DOE OSTI2015

Defect sink characteristics of specific grain boundary types in 304 stainless steels under high dose neutron environments

Radiation induced segregation (RIS) is a well-studied phenomena which occurs in many structurally relevant nuclear materials including austenitic stainless steels. RIS occurs due to solute atoms preferentially coupling to mobile point defect fluxes that migrate and interact with defect sinks. Here, a 304 stainless steel was neutron irradiated up to 47.1 dpa at 320 °C. Investigations into the RIS response at specific grain boundary types were utilized to determine the sink characteristics of different boundary types as a function of irradiation dose. A rate theory model built on the foundation of the modified inverse Kirkendall (MIK) model is proposed and benchmarked to the experimental results. This model, termed the GiMIK model, includes alterations in the boundary conditions based on grain boundary structure and includes expressions for interstitial binding. This investigation, through experiment and modeling, found specific grain boundary structures exhibit unique defect sink characteristics depending on their local structure. Such interactions were found to be consistent across all doses investigated and had larger global implications including precipitation of Ni-Si clusters near different grain boundary types.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Tunable phase structure in NaNbO 3 ceramics by grain-size effect, electric field and heat treatment

Large polarization and strain change during antiferroelectric - ferroelectric phase transition under electric field is the foundation for realizing excellent electrical properties in antiferroelectric ceramics, therefore, the adjustment of antiferroelectricity and clarification of the corresponding mechanism is the foundation for controlling electrical properties. NaNbO3 is the most complex perovskite system showing multiple antiferroelectric phases in a wide temperature range, in which the antiferroelectricity shows obvious instability with changing external and internal conditions, namely the antiferroelectric phase can be adjusted by grain-size effect, electric field and heat treatment. According to the systematical study in terms of the Rietveld refinement of synchrotron XRD and Raman, NaNbO3 exhibits a ferrielectric P21ma structure at room temperature, the ferroelectric component of which increases with decreasing grain size. Two antiferroelectric tetragonal phases exist around Curie temperature TC before the entrance of antiferroelectric R phase zone, while an antiferroelectric monoclinic phase, which can be maintained to room temperature by annealing treatment, acts as the bridge for the depolarization of the poled NaNbO3 with ferroelectric Q phase. A detailed phase diagram mainly focused on the antiferroelectric phase zones of NaNbO3 is plotted, which gives a clear understanding about the polymorphic phase transitions under different conditions. Finally, the results concluded in this work would give a clear guidance for designing high-performance NaNbO3-based lead-free ceramics from the point of structure.

36 MATERIALS SCIENCE↗