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DOE OSTI2023

On the Feasibility of Market Manipulation and Energy Storage Arbitrage via Load-Altering Attacks

Around the globe, electric power networks are transforming into complex cyber–physical energy systems (CPES) due to the accelerating integration of both information and communication technologies (ICT) and distributed energy resources. While this integration improves power grid operations, the growing number of Internet-of-Things (IoT) controllers and high-wattage appliances being connected to the electric grid is creating new attack vectors, largely inherited from the IoT ecosystem, that could lead to disruptions and potentially energy market manipulation via coordinated load-altering attacks (LAAs). In this article, we explore the feasibility and effects of a realistic LAA targeted at IoT high-wattage loads connected at the distribution system level, designed to manipulate local energy markets and perform energy storage (ES) arbitrage. Realistic integrated transmission and distribution (T&D) systems are used to demonstrate the effects that LAAs have on locational marginal prices at the transmission level and in distribution systems adjacent to the targeted network.

25 ENERGY STORAGE↗

DOE OSTI2018

A linear array of position-sensitive virtual Frisch-grid CdZnTe for low-energy gamma rays

Large-area arrays of position-sensitive virtual Frisch-grid CdZnTe (CZT) detectors with enhanced energy resolution and high efficiency have been proposed for spectroscopy and imaging of gamma-ray sources. We present the design and test results of a linear array of such detectors optimized for use in handheld instruments. There are several application areas for such detectors including uranium enrichment measurements, storage monitoring, dosimetry and other nuclear safeguards related tasks. The array configuration provides a large area with minimum number of readout channels, which potentially allows the developers to avoid using ASIC-based readout electronics by substituting it with hybrid preamplifiers followed by digitizers. The array prototype consists of 6 5 x 7 x 25 mm 3 CZT detectors side-oriented with respect to the source to achieve the maximum area. Each detector is furnished with 5 mm-wide charge-sensing pads placed near the anode. As an option, the pads can be grouped together to reduce the number of readout channels. The same can be done with the cathodes. The pads signals are converted into X–Y coordinates and combined with the cathode signals (for the Z coordinates) to give 3D positional information of each interaction point. This information is used to correct the response non-uniformity caused by material inhomogeneity, which allows the developers to use standard grade (unselected) CZT crystals, while retaining high spectroscopic performance.

3D position-sensitive virtual Frisch-grid detector↗

NASA NTRS2013

Management of the Atmosphere Resource Recovery and Environmental Monitoring Project

The Advanced Exploration Systems Program's Atmosphere Resource Recovery and Environmental Monitoring (ARREM) project is working to further optimize atmosphere revitalization and environmental monitoring system architectures. This paper discusses project management strategies that tap into skill sets across multiple engineering disciplines, projects, field centers, and industry to achieve the project success. It is the project's objective to contribute to system advances that will enable sustained exploration missions beyond Lower Earth Orbit (LEO) and improve affordability by focusing on the primary goals of achieving high reliability, improving efficiency, and reducing dependence on ground-based logistics resupply. Technology demonstrations are achieved by infusing new technologies and concepts with existing developmental hardware and operating in a controlled environment simulating various crewed habitat scenarios. The ARREM project's strengths include access to a vast array of existing developmental hardware that perform all the vital atmosphere revitalization functions, exceptional test facilities to fully evaluate system performance, and a well-coordinated partnering effort among the NASA field centers and industry partners to provide the innovative expertise necessary to succeed.

Roman, Monsi↗

NASA NTRS2021

Assessing Relay Communications for Mars Sample Return Surface Mission Concepts

The Mars Sample Return (MSR) Campaign would be a 3-mission campaign concept supported by NASA and ESA to return samples from the Mars surface. MSR would, for the first time ever, present a need to communicate with multiple surface assets that are co-located on Mars in a coordinated effort to accomplish the unified objective of fetching, transporting, and returning samples from Mars. Currently, Mars surface assets relay data to and from Earth using a number of orbiters in what’s known as the Mars Relay Network (MRN). This network is characterized by a small number of surface assets distributed across the Martian globe and a larger number of orbiters to provide relay services. As of June 2020, there are two surface assets for which five orbiters are providing relay. During the MSR Campaign, there would be two rovers and a lander that all would require relay communication from a small number of Mars orbiters to meet the aggressive MSR timeline. The inversion of the current MRN paradigm, a system of many surface assets requiring relay and few orbiters to provide relay, necessitates the unique challenge of optimally allocating relay passes to maximize the operational capability of all assets. The allocation must consider a large number of trade variables including Mars asset operational requirements and Earth ground system constraints, including staffing schedules, operations planning across time zones, and more. To address these telecommunication challenges, the Mars Asset Relay Mission Link Allocation Design Environment (MARMLADE) tool was developed. It is a MATLAB-based tool to assign orbiter passes or Direct-From-Earth (DFE) links to each of the three surface assets and quantify the operational efficiency of each surface asset.MARMLADE uses a data set of simulated Mars relay orbiter geometry and telecommunication capabilities provided by JPL’s Telecom Orbit Analysis and Simulation Tool (TOAST) software to compute which asset should get each pass based on a series of heuristics and predictions of all assets’ states. Within MARMLADE, the user can provide inputs including the option for time-based pass splitting, fixed FWD data rate capabilities, DFE communication capabilities, and link parameters allowing for the assessment of complex operations and hardware trades using surface mission operational efficiency as a primary figure of merit. As the MSR mission concepts continue to mature, MARMLADE is being used to assess ability of all MSR elements to meet the surface mission timeline requirements and to provide relay link allocations to each of the MSR surface assets.This paper will describe the motivation and design of the MARMLADE tool and how it is being used to perform campaign and mission level trades, generate requirements, and support development of the MSR surface mission scenarios.

Lee, Charles↗

DOE OSTI2014

Optimizing white light luminescence in Dy{sup 3+}-doped Lu{sub 3}Ga{sub 5}O{sub 12} nano-garnets

Trivalent dysprosium-doped Lu{sub 3}Ga{sub 5}O{sub 12} nano-garnets have been prepared by sol-gel method and characterized by X-ray powder diffraction, high-resolution transmission electron microscopy, dynamic light scattering, and laser excited spectroscopy. Under a cw 457 nm laser excitation, the white luminescence properties of Lu{sub 3}Ga{sub 5}O{sub 12} nano-garnets have been studied as a function of the optically active Dy{sup 3+} ion concentration and at low temperature. Decay curves for the {sup 4}F{sub 9/2} level of Dy{sup 3+} ion exhibit non-exponential nature for all the Dy{sup 3+} concentrations, which have been well-fitted to a generalized energy transfer model for a quadrupole-quadrupole interaction between Dy{sup 3+} ions without diffusion. From these data, a simple rate-equations model can be applied to predict that intense white luminescence could be obtained from 1.8 mol% Dy{sup 3+} ions-doped nano-garnets, which is in good agreement with experimental results. Chromaticity color coordinates and correlated color temperatures have been determined as a function of temperature and are found to be within the white light region for all Dy{sup 3+} concentrations. These results indicate that 2.0 mol% Dy{sup 3+} ions doped nano-garnet could be useful for white light emitting device applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Bridging Atomic Solvation Environment with Electrochemical Properties for the Bis(trifluoromethylsulfonyl)imide-Based Divalent Cation Electrolytes for the Next-Generation Energy Storage Systems

A deep molecular-level understanding of the multivalent electrolyte and its correlation with the electrochemical properties is crucial for designing optimized electrolytes for next-generation rechargeable batteries. Comprehensive knowledge of the atomic level of the solvation structure and its connection with electrochemical stability and ion transport properties is especially critical. However, the interaction of these three components coupled with clear atomistic insights is lacking in the literature. Here, our current contribution evaluates representative electrolytes with the bis(trifluoromethanesulfonyl)imide (TFSI) anions for multivalent cations of Mg, Ca, and Zn, at different ionic conditions with and without a cosolvated environment in ether-based solvent. Two critical problems are investigated: first, resolving the solvation structures in the electrolyte solutions as a function of concentrations through pair distribution function analysis and the corresponding electrochemical transport properties; second, unmasking the quantitative correlation of the atomistic environment with both electrochemical kinetics and cation dependence. We discovered that the magnesium- and calcium-based electrolytes display versatile coordination lengths but poor average anodic stability due to ion pairing with TFSI - . On the contrary, the zinc-based electrolytes show the shortest solvent coordination lengths, shielding the Zn cation from rigid solvent interactions and resulting in the highest anodic stabilities. Calcium-based electrolytes exhibit the longest and most concentration-independent coordination lengths. This work provides valuable insights into the molecular structural and electrochemical features of diverse multivalent electrolyte systems with cations in various solvation environments, emphasizing the importance of the solvation structure and construction in designing high-performance electrolytes.

cation coordination↗

DOE OSTI2017

Slipstream pilot-scale demonstration of a novel amine-based post-combustion technology for carbon dioxide capture from coal-fired power plant flue gas

Post-combustion CO 2 capture (PCC) technology offers flexibility to treat the flue gas from both existing and new coal-fired power plants and can be applied to treat all or a portion of the flue gas. Solvent-based technologies are today the leading option for PCC from commercial coal-fired power plants as they have been applied in large-scale in other applications. Linde and BASF have been working together to develop and further improve a PCC process incorporating BASF’s novel aqueous amine-based solvent technology. This technology offers significant benefits compared to other solvent-based processes as it aims to reduce the regeneration energy requirements using novel solvents that are very stable under the coal-fired power plant feed gas conditions. BASF has developed the desired solvent based on the evaluation of a large number of candidates. In addition, long-term small pilot-scale testing of the BASF solvent has been performed on a lignite-fired flue gas. In coordination with BASF, Linde has evaluated a number of options for capital cost reduction in large engineered systems for solvent-based PCC technology. This report provides a summary of the work performed and results from a project supported by the US DOE (DE-FE0007453) for the pilot-scale demonstration of a Linde-BASF PCC technology using coal-fired power plant flue gas at a 1-1.5 MWe scale in Wilsonville, AL at the National Carbon Capture Center (NCCC). Following a project kick-off meeting in November 2011 and the conclusion of pilot plant design and engineering in February 2013, mechanical completion of the pilot plant was achieved in July 2014, and final commissioning activities were completed to enable start-up of operations in January 2015. Parametric tests were performed from January to December 2015 to determine optimal test conditions and evaluate process performance over a variety of operation parameters. A long-duration 1500-hour continuous test campaign was performed from May to August 2016 at a selected process condition to evaluate process performance and solvent stability over a longer period similar to how the process would operate as a continuously running large-scale PCC plant. The pilot plant integrated a number of unique features of the Linde-BASF technology aimed at lowering overall energy consumption and capital costs. During the overall test period including startup, parametric testing and long-duration testing, the pilot plant was operated for a total of 6,764 hours out of which testing with flue gas was performed for 4,109 hours. The pilot plant testing demonstrated all of the performance targets including CO 2 capture rate exceeding 90%, CO 2 purity exceeding 99.9 mol% (dry), flue gas processing capacity up to 15,500 lbs/hr (equivalent to 1.5 MWe capacity slipstream), regeneration energy as low as 2.7 GJ/tonne CO 2 , and regenerator operating pressure up to 3.4 bara. Excellent solvent stability performance data was measured and verified by Linde and BASF during both test campaigns. In addition to process data, significant operational learnings were gained from pilot tests that will contribute greatly to the commercial success of PCC. Based on a thorough techno-economic assessment (TEA) of the Linde-BASF PCC process integrated with a 550 MWe supercritical coal-fired power plant, the net efficiency of the integrated power plant with CO 2 capture is increased from 28.4% with the DOE/NETL Case 12 reference to 30.9% with the Linde-BASF PCC plant previously presented utilizing the BASF OASE® blue solvent [Ref. 4], and is further increased to 31.4% using a Linde-BASF PCC plant with BASF OASE® blue solvent and an advanced stripper interstage heater (SIH) configuration. The Linde-BASF PCC plant incorporating the BASF OASE® blue solvent also results in significantly lower overall capital costs, thereby reducing the cost of electricity (COE) and cost of CO 2 captured from $147.25/MWh and $56.49/MT CO 2 , respectively, for the reference DOE/NETL Case 12 plant, to $128.49/MWh and $41.85/MT CO2 for process case LB1, respectively, and $126.65/MWh and $40.66/MT CO 2 for process case SIH, respectively. With additional innovative Linde-BASF PCC process configuration improvements, the COE and cost of CO 2 captured can be further reduced to $125.51/MWh and $39.90/MT CO 2 for a further optimized PCC process defined as LB1-CREB. Most notably, the Linde-BASF process options assessed have already demonstrated the potential to lower the cost of CO 2 captured below the DOE target of $40/MT CO 2 at the 550 MWe scale for second generation PCC technologies. Project organization, structure, goals, tasks, accomplishments, process criteria and milestones will be presented in this report along with highlights and key results from parametric and long-duration testing of the Linde-BASF PCC pilot. The parametric and long-duration testing campaigns were aimed at validating the performance of the PCC technology against targets determined from a preliminary techno-economic assessment. The stability of the solvent with extended operation in a realistic power plant setting was measured with performance verified. Additionally, general solvent classification information, process operating conditions, normalized solvent performance data, solvent stability test results, flue gas conditions data, CO 2 purity data in the gaseous product stream, steam requirements and process flow diagrams, and updated process economic data for a scaled-up 550 MWe supercritical power plant with CO 2 capture are presented and discussed in this report.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2021

Actinide Molten Salts: A Machine-Learning Potential Molecular Dynamics Study

We know that actinide molten salts represent a class of important materials in nuclear energy. Understanding them at a molecular level is critical to proper and optimal design of relevant technological applications. Yet, owing to the complexity of electronic structure due to the 5f orbitals, computational studies of heavy elements in condensed phases using ab initio potentials to study the structure and dynamics of these elements embedded in molten salts are difficult. This lack of efficient computational protocols makes it difficult to obtain information on properties that require extensive statistical sampling like transport. To tackle this problem, we adopted a machine-learning approach to study ThCl 4 -NaCl and UCl 3 -NaCl binary systems. The machine-learning potential, with the density functional theory accuracy, allows us to obtain long molecular dynamics trajectories (ns) for large systems (10 3 atoms) at a considerably low computing cost, thereby efficiently gaining information about their bonding structures, thermodynamics, and dynamics at a range of temperature. We observed a considerable change in the coordination environments of actinide elements and their characteristic coordination-sphere lifetime. Our study also suggests that actinides in molten salts may not follow well known entropy-scaling laws.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Distributionally Robust Decentralized Volt-Var Control With Network Reconfiguration

Here, this paper presents a decentralized volt-var optimization (VVO) and network reconfiguration strategy to address the challenges arising from the growing integration of distributed energy resources, particularly photovoltaic (PV) generation units, in active distribution networks. To reconcile control measures with different time resolutions and empower local control centers to handle intermittency locally, the proposed approach leverages a two-stage distributionally robust optimization; decisions on slow-responding control measures and set points that link neighboring subnetworks are made in advance while considering all plausible distributions of uncertain PV outputs. We present a decomposition algorithm with an acceleration scheme for solving the proposed model. Numerical experiments on the IEEE 123 bus distribution system are given to demonstrate its outstanding out-of-sample performance and computational efficiency, which suggests that the proposed method can effectively localize uncertainty via risk-informed proactive timely decisions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS2004

Reducing Errors by Use of Redundancy in Gravity Measurements

A methodology for improving gravity-gradient measurement data exploits the constraints imposed upon the components of the gravity-gradient tensor by the conditions of integrability needed for reconstruction of the gravitational potential. These constraints are derived from the basic equation for the gravitational potential and from mathematical identities that apply to the gravitational potential and its partial derivatives with respect to spatial coordinates. Consider the gravitational potential in a Cartesian coordinate system {x1,x2,x3}. If one measures all the components of the gravity-gradient tensor at all points of interest within a region of space in which one seeks to characterize the gravitational field, one obtains redundant information. One could utilize the constraints to select a minimum (that is, nonredundant) set of measurements from which the gravitational potential could be reconstructed. Alternatively, one could exploit the redundancy to reduce errors from noisy measurements. A convenient example is that of the selection of a minimum set of measurements to characterize the gravitational field at n3 points (where n is an integer) in a cube. Without the benefit of such a selection, it would be necessary to make 9n3 measurements because the gravitygradient tensor has 9 components at each point. The problem of utilizing the redundancy to reduce errors in noisy measurements is an optimization problem: Given a set of noisy values of the components of the gravity-gradient tensor at the measurement points, one seeks a set of corrected values - a set that is optimum in that it minimizes some measure of error (e.g., the sum of squares of the differences between the corrected and noisy measurement values) while taking account of the fact that the constraints must apply to the exact values. The problem as thus posed leads to a vector equation that can be solved to obtain the corrected values.

Kulikov, Igor↗

DOE OSTI2015

A continuous surface reconstruction method on point cloud captured from a 3D surface photogrammetry system

Purpose: To accurately and efficiently reconstruct a continuous surface from noisy point clouds captured by a surface photogrammetry system (VisionRT). Methods: The authors have developed a level-set based surface reconstruction method on point clouds captured by a surface photogrammetry system (VisionRT). The proposed method reconstructs an implicit and continuous representation of the underlying patient surface by optimizing a regularized fitting energy, offering extra robustness to noise and missing measurements. By contrast to explicit/discrete meshing-type schemes, their continuous representation is particularly advantageous for subsequent surface registration and motion tracking by eliminating the need for maintaining explicit point correspondences as in discrete models. The authors solve the proposed method with an efficient narrowband evolving scheme. The authors evaluated the proposed method on both phantom and human subject data with two sets of complementary experiments. In the first set of experiment, the authors generated a series of surfaces each with different black patches placed on one chest phantom. The resulting VisionRT measurements from the patched area had different degree of noise and missing levels, since VisionRT has difficulties in detecting dark surfaces. The authors applied the proposed method to point clouds acquired under these different configurations, and quantitatively evaluated reconstructed surfaces by comparing against a high-quality reference surface with respect to root mean squared error (RMSE). In the second set of experiment, the authors applied their method to 100 clinical point clouds acquired from one human subject. In the absence of ground-truth, the authors qualitatively validated reconstructed surfaces by comparing the local geometry, specifically mean curvature distributions, against that of the surface extracted from a high-quality CT obtained from the same patient. Results: On phantom point clouds, their method achieved submillimeter reconstruction RMSE under different configurations, demonstrating quantitatively the faith of the proposed method in preserving local structural properties of the underlying surface in the presence of noise and missing measurements, and its robustness toward variations of such characteristics. On point clouds from the human subject, the proposed method successfully reconstructed all patient surfaces, filling regions where raw point coordinate readings were missing. Within two comparable regions of interest in the chest area, similar mean curvature distributions were acquired from both their reconstructed surface and CT surface, with mean and standard deviation of (μ{sub recon} = − 2.7 × 10{sup −3} mm{sup −1}, σ{sub recon} = 7.0 × 10{sup −3} mm{sup −1}) and (μ{sub CT} = − 2.5 × 10{sup −3} mm{sup −1}, σ{sub CT} = 5.3 × 10{sup −3} mm{sup −1}), respectively. The agreement of local geometry properties between the reconstructed surfaces and the CT surface demonstrated the ability of the proposed method in faithfully representing the underlying patient surface. Conclusions: The authors have integrated and developed an accurate level-set based continuous surface reconstruction method on point clouds acquired by a 3D surface photogrammetry system. The proposed method has generated a continuous representation of the underlying phantom and patient surfaces with good robustness against noise and missing measurements. It serves as an important first step for further development of motion tracking methods during radiotherapy.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1984

Applications of CONMIN to wing design optimization with vortex flow effect

Slender wings on supersonic cruise configurations are expected to be thin and highly swept. As a result, edge-separated vortex flow is inevitable and must be accounted for in aerodynamic analysis and design. The present method is based on the method of suction analogy to calculate the total aerodynamic characteristics. The method requires the solution of the attached flow problem, the latter being solved by a low-order panel method in subsonic and supersonic flow. In essence, the lifting pressure is calculated by using a pressure-doublet distribution satisfying the Prandtl-Glauert equation. From the pressure distribution, the leading-edge suction is calculated. The latter is assumed to be the vortex lift through the method of suction analogy. For a cambered wing, the location of vortex-lift action point is important in predicting the aerodynamic characteristics. It is also seen that the effect of camber shape appears nonlinearly in all aerodynamic expressions. To design the camber shape, the camber slope is represented by a cosine Fourier series at each of several spanwise stations. The Fourier coefficients are the design variables. To design a leading-edge flap in the vortex flow (i.e., a vortex flap), the coordinates of corner points and the deflection angle are the design variables. The process of wing design is to determine the camber shape and twist distribution such that an objective function, typically the drag, is minimized, subject to various constraints.

Lan, C. E.↗

NASA NTRS1992

Situation awareness in command and control settings

Many military and civilian operational settings are described as command and control (C2) environments characterized by high information load, extensive team coordination, and communication demands. To address these problems, designers have turned to the application of automation and decision aids. Currently, there are few techniques for assessing the performance of C2 operators with which to guide applications. A need exists for constructs on which to evaluate C2 systems. One possible concept for addressing these issues is that of Situation Awareness (SA). The SA concept and methodologies have developed largely around the cockpit environment. The extension is discussed of the SA concept to a team context related to C2 environments. Then the implications of such an approach for developing a methodology to empirically measure team SA in a C2 environment which should allow for the assessment of SA of both individual operators and overall SA of operational teams. The discussion also focuses on how a knowledge of SA may impact the design and development of systems which optimize rather than maximize information access and processing and, subsequently, improve C2 decision making.

Patterson, Robert W.↗

DOE OSTI2017

Incentive-Based Voltage Regulation in Distribution Networks

This paper considers distribution networks fea- turing distributed energy resources, and designs incentive-based mechanisms that allow the network operator and end-customers to pursue given operational and economic objectives, while concurrently ensuring that voltages are within prescribed limits. Two different network-customer coordination mechanisms that require different amounts of information shared between the network operator and end-customers are developed to identify a solution of a well-defined social-welfare maximization prob- lem. Notably, the signals broadcast by the network operator assume the connotation of prices/incentives that induce the end- customers to adjust the generated/consumed powers in order to avoid the violation of the voltage constraints. Stability of the proposed schemes is analytically established and numerically corroborated.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2018

Er3+-Yb3+/Er3+-Yb3+-Li+/Er3+-Yb3+-Zn2+:Gd2O3 nanophosphors for efficient frequency upconverter and temperature sensing applications

Highlights: • The Er{sup 3+}-Yb{sup 3+}:Gd{sub 2}O{sub 3} nanophosphors infer the enhancement in UC emission intensity via incorporation of Li{sup +} and Zn{sup 2+} ions. • The average particles size of the developed nanophosphors is found to be lie in nanometer range by XRD and TEM analysis. • The maximum sensitivity ∼ 0.0116 K{sup −1} has been reported in the Er{sup 3+}-Yb{sup 3+}-Zn{sup 2+}:Gd{sub 2}O{sub 3} nanophosphors. • The colour coordinate for the developed Er{sup 3+}-Yb{sup 3+}-Zn{sup 2+}:Gd{sub 2}O{sub 3} nanophosphors lie in the greenish yellow colour region. - Abstract: Er{sup 3+}/Yb{sup 3+}/Li{sup +}/Zn{sup 2+}:Gd{sub 2}O{sub 3} nanophosphors synthesized via combustion synthesis method have been structurally and optically characterized. The average particles size of the developed nanophosphors has been found to be ∼ 25 nm by Transmission Electron Microscopy (TEM) analysis which is in good agreement with the X-rays Diffraction (XRD) results. The significant enhancement in upconversion (UC) emission intensity for green (∼ 20 and 70 times) and red (∼ 7 and 20 times) band have been observed after codoping with Li{sup +} and Zn{sup 2+} ions respectively in Er{sup 3+}-Yb{sup 3+}:Gd{sub 2}O{sub 3} system. The temperature sensing capability of the optimized nanophosphors has been studied corresponding to two thermally coupled {sup 2}H{sub 11/2} and {sup 4}S{sub 3/2} levels of the Er{sup 3+} ions. The sensitivity ∼ 0.0096 K{sup -1}, 0.00109 K{sup -1} and 0.0116 K{sup -1} have been reported in the Er{sup 3+}-Yb{sup 3+}:Gd{sub 2}O{sub 3}, Er{sup 3+}-Yb{sup 3+}- Li{sup +}:Gd{sub 2}O{sub 3} and Er{sup 3+}-Yb{sup 3+}- Zn{sup 2+}:Gd{sub 2}O{sub 3} nanophosphors respectively. The photometric characterizations of the developed nanophosphors have also been reported.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2024

Resolving local ordering and structure in Mn x Ge 1- x Te alloys through thermodynamic ensembles of pair distribution functions

Characterizing local bonding environments in complex materials is essential for understanding and optimizing their properties. Equally as important is the ability to predict local motifs as a function of synthesis conditions, enhancing chemists’ ability to design properties into materials. In this study, we present an approach to leverage statistical mechanics to generate temperature- and energy-informed ensemble averaged pair distribution functions (PDFs). This method, which we have named Thermodynamic Ensemble Averages of PDFs for Ordering and Transformations (TEAPOT), utilizes density functional theory (DFT) to relax supercells while incorporating energetic penalties for local order, enabling accurate and computationally efficient analysis of local structure. We apply this method to the neutron PDF measurements of the pseudobinary MnTe–GeTe (MGT) alloy, demonstrating its capability to resolve complex local distortions and chemical ordering. Our results reveal detailed insights into phase transformations and local distortions driven by Mn substitution. For compositions that globally present as rock salt, our analysis reveals that Ge coordination geometry is heavily impacted by synthesis temperature. We propose that high temperature synthesis conditions promote a lowered Ge polyhedra distortion, promoting high charge carrier mobility due to the alignment of local and global structure. Incorporating statistical mechanics and computation into experimental analysis thus guides synthesis of tailored local structure.

36 MATERIALS SCIENCE↗

DOE OSTI2025

High-Speed and High-Quality Field Welding Repair Based on Advanced Non-Destructive Evaluation and Numerical Modeling

Creep strength-enhanced ferritic (CSEF) steels such as Grade 91 (9Cr-1Mo-V) and Grade 92 (Fe-9Cr-2W-0.5Mo) steels are widely used in the fossil-fuel-fired and nuclear power plants. The weld integrity of these steels is crucial for power plants' safe and reliable operations. Due to harsh service conditions, the steel weld can become susceptible to environmental degradation. Field welding repair is used to restore the degraded weld’s performance where a controlled temper-bead welding technique is commonly used to temper the freshly formed martensite during welding. However, knowledge of weld repairability is limited and experimental trial and error optimization to achieve desired microstructure and joint properties is expensive and time-consuming. Many existing computational models, e.g., finite element models, are limited to solving heat conduction equation and ignoring convective heat transfer due to molten metal flow. These models can result in over-prediction of peak temperatures of weld pool and heat-affected zone (HAZ), which in turn can affect the accuracy of tempering prediction. Moreover, these finite element models require an input of the deposit profiles in advance and thus limits the usability of these models. Here, a molten pool-based, multi-pass multi-layer model has been developed based on computational fluid dynamics (CFD) approach with the Volume of Fluid (VOF) method. The model calculates the bead formation, thereby eliminating the need for pre-determined bead profiles required by finite element models. For computational efficiency, a coordinate system attached to the moving heat source is utilized. A subroutine is developed to convert the temperature profiles in the reference frame stationary to the heat source to that stationary to the workpiece. The converted thermal cycles are then imported into a microstructure model to compute the tempering kinetics and resultant hardness using a Johnson-Mehl-Avrami-Kolmogorov (JMAK), and modified Grange-Baughman parameter. The modeling approach is first developed and validated on single- and multi-pass deposition of stainless steel filler metal onto a SA-533 high strength steel substrate. The models are then applied to a multi-pass V-groove repair weld of Grade 91 steel plate as well as directed energy deposition of Grade 92 steel. Non-destructive characterization of microstructures was performed on Grade 91 and 92 steel welds. Two welding processes, cold metal transfer (CMT) and flux-cored arc welding (FCAW), were investigated for the Grade 91 steel weld samples. For the Grade 92 weld samples, three different heat inputs (low, medium, and high) of gas tungsten arc welding (GTAW) were utilized to replicate traditional field welding processes. The non-destructive evaluation (NDE) method used for this research was immersion ultrasonic testing (UT) using a micro-resolution ultrasonic imaging methodology specifically designed to operate in the through-transmission configuration operating at 20 MHz of frequency. The system used a focused ultrasonic beam spot size diameter between 250-300 μm, and a 6 μm laser vibrometer spot size for detection, to produce highly defined images with longitudinal and mode-converted shear waves. From the micro-resolution ultrasonic C-scan images, three microstructural regions, i.e., weld metal (WM), HAZ, and base metal (BM), were clearly identifiable. Various levels of ultrasonic amplitudes distributed over the three regions were correlated with electron beam backscattered diffraction (EBSD) images using grain size, grain boundaries, and dislocation densities. The results showed that areas with relatively higher ultrasonic amplitude levels were associated with smaller grains and higher dislocation densities, while areas with lower amplitude levels were associated with larger grains and lower dislocation densities. In addition, ultrasonic velocity data obtained across the three different weld microstructural regions of Grade 91 test samples were correlated with optical metallographic images and hardness measurements. The results showed distinctive decreases in ultrasonic velocity and hardness over the HAZ region, where weld failures often occur during service.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

A New Coordinated NanoSIMS, Transmission Electron Microscopy and Atom Probe Tomography Approach For the Characterization of Primitive Astromaterials

Presolar grains are remnants of evolved stellar systems preserved within primitive extraterrestrial materials. They are important for studying physical and chemical processing, and formation mechanisms occurring within the interstellar medium, Solar Nebula and their parent stellar environments [1]. Our recent work has shown coordinated nano-scale Secondary Ion Mass Spectrometry (NanoSIMS) and Atom Probe Tomography (APT) can show isotopic and chemical signatures at major to trace levels, morphological signatures, and regional contextual relationships [2,3]. Previous studies have shown Transmission Electron Microscopy (TEM) of Focus Ion Beam (FIB) TEM lamella, can provide localized contextual relationships, crystallographic information and chemical information [1]. Coordinating NanoSIMS, TEM, and APT could gain access to almost all contextual, structural and geochemical signatures within each presolar grain. However, this has proved challenging owing to the preparation requirements for TEM and APT. For example, studying specimen prepared as APT needles in TEM removes the local context, the higher degree of surface exposure can alter the chemistry of beam sensitive materials, and the shank angle of the needle can impact the quality of TEM diffraction images. We designed a new FIB method which takes a 100 nm thick FIB-TEM lamella and sandwiches it between two indium slices (5 μm x ~300 nm x 3 μm). The indium is melted onto the lamella surface using the electron beam (Fig 1). This process adds bulk to the lamella, making it more amenable to APT needle formation (Fig 2). Consequently, samples can be prepared per the optimal requirements for each technique improving data quality, acquisition stability, and access to the signatures and relationships summarised earlier. This technique can be used for measuring multiple phases across a TEM lamella and targeting an individual phase. For example, a presolar grain identified in NanoSIMS could be targeted, studied in TEM and then indium sandwiched with its precise location in the TEM lamella marked using a Pt button for preparation of an APT needle and atomic scale acquisition. [1] A. M. Davis (2014) Meteorites and cosmochemical processes, 1. [2] Nevill N. et al. (2023) LPSC, 54, #1707. [3] Nevill N. et al. (2023) LPSC, 54, #1714.

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