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DOE OSTI2023

Model Inputs, Outputs, and Scripts associated with: “Combined effects of stream hydrology and land use on basin-scale hyporheic zone denitrification in the Columbia River Basin”

This data package is associated with the publication “Combined effects of stream hydrology and land use on basin‐scale hyporheic zone denitrification in the Columbia River Basin”, published in Water Resource Research (Son et al.2022) available at https://doi.org/10.1029/2021WR031131. This data package includes the key model inputs/outputs of the river corridor model for the Columbia River Basin (CRB) and the model source codes used in the manuscript. The model is a carbon-nitrogen-coupled river corridor model (RCM), and the model is used to quantify hyporheic zone (HZ) denitrification at the NHDPLUS stream reach scales. The RCM used in this study combines empirical substrate models derived from observations and three microbially driven reactions, including two-step denitrification and aerobic respiration, are considered within the HZ. The key input data of the model are exchange flux, residence time, and stream solute (dissolved organic carbon (DOC), dissolved oxygen (DO), and nitrate concentrations). These inputs are constant over time and represent long-term averaged values. This study uses the RCM to explore the spatial patterns of HZ denitrification across reaches with different sizes and land use in the CRB. Our main objective is to use the RCM as a virtual reality model, and the machine-learning models as surrogates that encapsulate the complexities of the physics-based model while identifying the importance of different variables that are not evident in the model conceptualization. We do not include a direct comparison of the modeled HZ denitrification and measurements; however, the RCM can capture the overall spatial patterns of the HZ denitrification because the model inputs and its reaction networks are based on well-established theory and a physical-based model. The combination of the model-based predictions and a machine-learning approach (e.g., random forest) is used to improve our understanding of what variables of the model are associated with spatial patterns of the modeled denitrification across reaches with different sizes and land uses, and to develop a proxy model using measurable variables to reproduce the simulated patterns.This dataset contains five folders: (1) model_inputs, (2) model_outputs, (3) Rscripts, (4) figures, and (5) model_codes. It also contains a readme, file level metadata (FLMD), and data dictionary (dd). Please see the FLMD for a list of all the files contained in this data package and descriptions for each. The model_inputs folder contains the model inputs used to drive the model simulations. The model_outputs folder contains key model output files from the river corridor model. The Rscripts folder contains the Rscripts for pre- and post- processing model results. The figures folder contains the raw figures associated with the manuscript. The model_codes folder includes key model source codes/input files. All files are .jpg, .jpeg, .out, .e, .od, .dat, .sub, .F90, .0, .R, .sbx, .cpg, .sbn, .shx, .shp, .dbf, .prj, .tfw, .tif, .xml, .pdf, or .csv.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Dissolved Oxygen and Temperature Data from the Hyporheic Zone of the East River Watershed July 2017 to October 2018

Dissolved oxygen (DO) is critical for aquatic ecosystems. Our focus is on the long-term DO dynamics in hyporheic zone of rivers, which are a function of both transport (hydrologic exchange between river and hyporheic zone) and uptake by biogeochemical reactions or respiration. The study site is the alpine East River watershed in Colorado, USA, meander A downstream from the pump house. Opti O2 probes were deployed in the water column and directly within the river-bed at 10, 20, and 35 cm depth (38°55'23.38"N, 106°57'4.21"W, 9046.88m) to monitor DO and temperature. A continuous data stream from July 24, 2017 to Oct 24, 2018 was autonomously telemetered to the cloud. This 14-month DO and temperature time series were obtained without any servicing for maintenance or data downloads; additionally the ability to remotely verify probe performance during field deployment was essential to confirm data validity during winter freeze-in and hydrological/weather events, such as spring melt and summer monsoons. We investigate the variations in dissolved oxygen dynamics of this snow-pack dominated watershed during a comparatively low flow water year (2018) and a relatively normal water year (2017), enabled by distinctive, in-situ, high frequency (∆t = 5min) sensors that provided a continuous time-series from the undisturbed study site over multiple seasons.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Cross-Border Electricity Trading and Renewable Energy Zones

India's national renewable energy zones for wind power and solar photovoltaics (PV) could become regional green power resources if South Asian countries liberalize their rules for cross-border energy trading (CBET). Similarly, Nepal's wealth of hydropower could be more valuable to Nepal and its neighbors with greater market integration. These are the findings of a study by the U.S. National Renewable Energy Laboratory (NREL) that tested trading scenarios for wind power, solar power, and hydropower among Bangladesh, India, Nepal, and Sri Lanka. The NREL study found that wheeling power through India's interstate transmission system (ISTS) could be just as efficient operationally as building new high-voltage direct current (HVDC) lines from the renewable energy zones directly to the importing country. This means that CBET integration could substitute for new long-distance HVDC transmission - which could cost billions of dollars - while delivering to all participating countries the same benefits for renewable energy development and decarbonization.

14 SOLAR ENERGY↗

DOE OSTI2022

Geothermal Fault Zone and Fluid Imaging through Joint Airborne ZTEM and Ground MT Data Inversion Analysis

This project has aimed to achieve detailed electrical resistivity resolution at geothermal reservoir scales by combining airborne natural electromagnetic (EM) field surveying (ZTEM) with ground magnetotelluric (MT) measurements to approximate an airborne MT geophysical method. MT alone is relatively expensive and may have permitting challenges in sensitive areas. Airborne ZTEM field data contains only the magnetic field, requires a background assumption, and has been limited to relatively high frequencies, thus suffering uniqueness problems. Based on proto-type 2D simulations, ZTEM ambiguities may be reduced through formal incorporation with possibly sparse ground MT soundings, which we pursued in full 3D for this project. The methodology was tested at the high-temperature Roosevelt Hot Springs geothermal system, Utah, which was considered advantageous given the near total exposure of crystalline reservoir rocks across the project area. ZTEM and ground MT survey data were acquired in 2017, subcontracted to outside parties with which we have worked in the past. These included 80 remote-referenced tensor MT soundings over the Mineral Mountains and adjacent Roosevelt Hot Spring producing geothermal system. These MT stations abut later coverage of a similar number of MT stations taken for the Utah FORGE project providing excellent total data aperture to re-solve structure beneath both project areas better than either set alone. The airborne ZTEM survey covered 704 line kilometers in E-W flight lines with a 250 m line spacing. Although this survey was timed during a maintenance-related shutdown of power production at the Roosevelt Hot Springs, other noise sources difficult to identify but including two high-voltage state-scale transmission lines compromised the ZTEM survey badly leading to unusable responses. Thus, with DOE management concurrence, the project proceeded to emphasize inversion and interpretation of the joint SubTER-FORGE MT data sets with regard to the Roosevelt Hot Springs reservoir recharge and to deep heat sources for both it and the Utah FORGE EGS project area. We also investigated the joint ZTEM-MT sampling concept with data sets from the Eleven Mile Canyon prospect area donated by the U.S. Navy (A. Sabin, PoC). Inversion of the SubTER-FORGE MT data using the HexMT 3D finite element algorithm reveals a large, low-resistivity anomaly extending sub-vertically through the depth range of the crust beneath the western Mineral Mountains. The steep conductive zone connects in the lower crust to a more tabular conductor characteristic of much of the Great Basin that generally is ascribed to current mafic magmatic underplating, hybridization and fluid release. The location of the resolved anomaly relative to the recent (0.5-0.8 Ma) eruptive centers of the Mineral Mountains implicates it as remnants of the magma body which fed these centers. This structure appears to be currently feeding heat and fluids upward into the Roosevelt Hot Springs hydrothermal system, as well as heat laterally to the FORGE project area. Separate and joint inversion models were carried out for the donated Eleven Mile Canyon MT-ZTEM data set to demonstrate concept. ZTEM only inversion showed two main alteration zones in the western portion of the project area known from geological mapping. Joint inversion including an E-W profile of MT soundings sharpened these features considerably. It also resolved in much greater detail the graben related normal faulting structure of the central project area which lies at depths exceeding the sensitivity of ZTEM alone. The sparse number of MT da-ta relative to the ZTEM required upweighting the former by a factor of several, but an exact procedure awaits future research. Our final impression is that sparse MT data can improve resolution of the subsurface over that of ZTEM alone. However, well sampled MT data are to be preferred and offer the simplicity of interpreting just one data type, and possess the superior resolution capability coming with the electric field everywhere, and from their high bandwidth.

15 GEOTHERMAL ENERGY↗

DOE OSTI2025

Integrating Offshore Wind Into Competitive Renewable Energy Zones (CREZ) for the Philippines

The Philippines is aiming to jumpstart a domestic offshore wind industry and has incorporated offshore wind into several planning efforts. In parallel, the Philippines has also been a leader in incorporating renewable energy zones (REZs) into their power sector development and transmission plans. The objective of this study, conducted by the U.S. Department of Energy's National Renewable Energy Laboratory (NREL) in partnership with the Philippines Department of Energy (PDOE), is to incorporate offshore wind resources into the Philippines' already established competitive renewable energy zones (CREZs) to support national transmission planning, thereby merging these two previously disparate workstreams and implementing a key recommendation from the World Bank's offshore wind roadmap for the Philippines.

17 WIND ENERGY↗

DOE OSTI2025

Integrating Offshore Wind Into Competitive Renewable Energy Zones (CREZ) for the Philippines [Slides]

17 WIND ENERGY↗

DOE OSTI2026

Coupled CVD and Float Zone Reactor for Lower Cost, Higher Efficiency Si Boules (Final Technical Report)

This project modeled a new type of photovoltaic (PV) Si production reactor with the promise to reduce the cost, increase the efficiency, and reduce the energy required to manufacture Si wafers. The production of photovoltaic (PV) grade Si is well established, based on the pulling of single crystalline Si boules from polycrystalline Si created from trichlorosilane using the Siemens process. However, these processes are very energy intensive, and manufacturing of PV Si occurs almost entirely in China. To disrupt this paradigm and on-shore production of this critical material and provide benefits to the public, a substantial technological leap is required to move past incumbent technology. This study evaluated a new float zone chemical vapor deposition (Fz-CVD) concept in which trichlorosilane (TCS), the feedstock for polysilicon in the Siemens process, is injected directly into a float zone crystallizer to continuously deposit the feed rod for the boule pulling process through a combination of multiphysics modeling and technoeconomic analysis.

14 SOLAR ENERGY↗

DOE OSTI2021

Ferrotorryweiserite, Rh 5 Fe 10 S 16 , a New Mineral Species from the Sisim Placer Zone, Eastern Sayans, Russia, and the Torryweiserite–Ferrotorryweiserite Series

Ferrotorryweiserite, Rh 5 Fe 10 S 16 , occurs as small grains (≤20 µm) among droplet-like inclusions (up to 50 μm in diameter) of platinum-group minerals (PGM), in association with oberthürite or Rh-bearing pentlandite, laurite, and a Pt-Pd-Fe alloy (likely isoferroplatinum and Fe-Pd-enriched platinum), hosted by placer grains of Os-Ir alloy (≤0.5 mm) in the River Ko deposit. The latter is a part of the Sisim placer zone, which is likely derived from ultramafic units of the Lysanskiy layered complex, southern Krasnoyarskiy kray, Russia. The mineral is opaque, gray to brownish gray in reflected light, very weakly bireflectant, not pleochroic to weakly pleochroic (grayish to light brown tints), and weakly anisotropic. The calculated density is 5.93 g·cm –3 . Mean results (and ranges) of four WDS analyses are: Ir 18.68 (15.55–21.96), Rh 18.34 (16.32–20.32), Pt 0.64 (0.19–1.14), Ru 0.03 (0.00–0.13), Os 0.07 (0.02–0.17), Fe 14.14 (13.63–14.64), Ni 13.63 (12.58–14.66), Cu 4.97 (3.42–6.41), Co 0.09 (0.07–0.11), S 29.06 (28.48–29.44), and total 99.66 wt.%. They correspond to the following formula calculated for a total of 31 atoms per formula unit: (Rh 3.16 Ir 1.72 Pt 0.06 Ru 0.01 Os 0.01 ) Σ 4.95 (Fe 4.48 Ni 4.11 Cu 1.38 Co 0.03 ) Σ10.00 S 16.05 . The results of synchrotron micro-Laue diffraction studies indicate that ferrotorryweiserite is trigonal; its probable space group is $R\bar{3}m$ (#166) based on its Ni-analog, torryweiserite. The unit-cell parameters refined from 177 reflections are a = 7.069 (2) Å, c = 34.286 (11) Å, V = 1484 (1) Å 3 , and Z = 3. The c:a ratio is 4.8502. The strongest eight peaks in the X-ray diffraction pattern derived from results of micro-Laue diffraction study [d in Å(hkil)(I)] are 2.7950 ($20\bar{2}5$) (100); 5.7143 (0006) (60); 1.7671 ($22\bar{4}0$) (44.4); 3.0486 ($20\bar{2}1$) (39.4); 5.7650 ($10\bar{1}2$) (38.6); 2.5956 ($20\bar{2}7$) (37.8); 3.0058 ($11\bar{2}6$) (36.5); and 1.5029 ($4\bar{2}\bar{2}12$) (35.3). Ferrotorryweiserite and the associated PGM crystallized from microvolumes of residual melt at late stages of crystallization of grains of Os- and Ir-dominant alloys occurred in lode zones of chromitites of the Lysanskiy layered complex. In a particular case, the residual melt is disposed peripherally around a core containing a disequilibrium association of magnesian olivine (Fo 72.9–75.6 ) and albite (Ab 81.6–86.4 ), with the development of skeletal crystals of titaniferous augite: Wo 40.8–43.2 En 26.5–29.3 Fs 20.3–22.6 Aeg 6.9–9.5 (2.82–3.12 wt.% TiO 2 ). Ferrotorryweiserite represents the Fe-dominant analog of torryweiserite. We also report occurrences of ferrotorryweiserite in the Marathon deposit, Coldwell Complex, Ontario, Canada, and infer the existence of the torryweiserite–ferrotorryweiserite solid solution in other deposits and complexes.

58 GEOSCIENCES↗

DOE OSTI2023

Traveling Molten Zone Refining Process Development for Innovative Fuel Cycle Solutions

Considering the phase diagrams of metallic spent fuel constituents, the melting and solidifying of spent metallic fuel causes three immiscible layers (actinide-rich, lanthanide-rich, and Group II-rich) and the condensate phase (Group I) to form. We believe this anticipated immiscibility offers an untapped opportunity for innovative fuel cycle solutions. Through the proposed project, we anticipate confirming the expected phase behavior and develop a thermal treatment process to rapidly extract actinides from spent metallic fuels. The prime apparatus for both purposes is a traveling molten zone system with induction heating. We envision that one rapid pass of the molten zone from the bottom to the top of the metallic rod incorporating species of spent metallic fuels should produce the expected immiscible layer formation and provide species partitioning data effectively and cleanly. It will also demonstrate an actinide extraction process by concentrating the impurities at the top segment of the rod and leaving the actinide species behind as the bulk rod. The successful execution of the project will demonstrate proof of concept for a transformative process path for used metal fuels in terms of economics and safeguards.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Vadose zone flushing of fertilizer tracked by isotopes of water and nitrate

Abstract A substantial fraction of nitrogen (N) fertilizer applied in agricultural systems is not incorporated into crops and moves below the rooting zone as nitrate (NO 3 − ). Understanding mechanisms for soil N retention below the rooting zone and leaching to groundwater is essential for our ability to track the fate of added N. We used dual stable isotopes of nitrate (δ 15 N–NO 3 − and δ 18 O–NO 3 − ) and water (δ 18 O–H 2 O and δ 2 H–H 2 O) to understand the mechanisms driving nitrate leaching at three depths (0.8, 1.5, and 3.0 m) of an irrigated corn field sampled every 2 weeks from 2016 to 2020 in the southern Willamette Valley, Oregon, USA. Distinct periods of high nitrate concentrations with lower δ 15 N–NO 3 − values indicated that a portion of that nitrate was from recent fertilizer applications. We used a mixing model to quantify nitrate fluxes associated with recently added fertilizer N versus older, legacy soil N during these “fertilizer signal periods.” Nitrate leached below 3.0 m in these periods made up a larger proportion of the total N leached at that depth (∼52%) versus the two shallower depths (∼13%–16%), indicating preferential movement of recently applied fertilizer N through the deep soil into groundwater. Further, N associated with recent fertilizer additions leached more easily when compared to remobilized legacy N. A high volume of fall and winter precipitation may push residual fertilizer N to depth, potentially posing a larger threat to groundwater than legacy N. Optimizing fertilizer N additions could minimize fertilizer losses and reduce nitrate leaching to groundwater.

Agriculture↗

DOE OSTI2022

Near-zone symmetries of Kerr black holes

We study the near-zone symmetries of a massless scalar field on four-dimensional black hole backgrounds. We provide a geometric understanding that unifies various recently discovered symmetries as part of an SO(4, 2) group. Of these, a subset are exact symmetries of the static sector and give rise to the ladder symmetries responsible for the vanishing of Love numbers. In the Kerr case, we compare different near-zone approximations in the literature, and focus on the implementation that retains the symmetries of the static limit. We also describe the relation to spin-1 and 2 perturbations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Two-zone stratified wetwell model development and implementation for RELAP-7

The Reactor Core Isolation Cooling (RCIC) system consists of a turbine, pump and wetwell and is used in many US Boiling Water Reactors (BWRs) as an important heat removal system. The wetwell is a major heat sink within containment. Experimental investigations have shown that thermal stratification may occur in the wetwell during RCIC operation. Current systems-level analysis codes lack stratified wetwell models. Here, this paper describes the development of a stratified wetwell model for the RELAP-7 code. This paper uses a simple two-zone model for the wetwell water that can capture thermal stratification. This model assumes that a buoyant plume transports heat and mass from the steam injection site to the upper water zone. The buoyant plume assumption requires that steam is injected at a low enough rate so it adds negligible momentum. Model validation against experimental data shows similar trends of temperature field development in the suppression pool.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Economic analysis of CCUS: Accelerated development for CO 2 EOR and storage in residual oil zones under the context of 45Q tax credit

Residual oil zones (ROZ) undergoing CO 2 Enhanced Oil Recovery (CO 2 -EOR) may benefit from specific strategies to maximize their value. We evaluated several strategies for producing from a Permian Basin, West Texas, USA field’s ROZ. This ROZ lies below the main pay zone (MPZ) of the field. Such brownfield ROZs occur in the Permian Basin and elsewhere. Since brownfield ROZs are hydraulically connected to the MPZs, development sequences and schemes influence oil production, CO 2 storage, and net present value (NPV). We conducted economic assessments of various CO 2 injection/production schemes in the stacked ROZ-MPZ reservoir based on flow simulations of a high-resolution geocellular model built from wireline logs and core data and calibrated through production history matching. Flow simulations of water alternating gas (WAG) injection, such as switching injection from the MPZ to the ROZ and commingled production, were studied. Simulation results showed that simultaneous CO 2 injection into the MPZ and ROZ lead to the largest oil production and, generally, the largest NPV. If instead, CO 2 was simultaneously injected into the MPZ and ROZ, then into the ROZ alone, this maximized CO 2 storage. CO 2 storage can be used as a tax credit under the Internal Revenue Code, Section 45Q. Storage performance depends on the development approach and WAG ratio. Developing the ROZ increased storage compared to only producing from the MPZ. The WAG ratio to maximize oil production did not always yield the largest NPV. These findings are potentially applied to other Brownfield ROZs, which are common below San Andres reservoirs in the Permian Basin and other basins. ROZ development can increase oilfields’ NPV and carbon storage potential. Our study can serve as an analog for similar reservoirs. Here this work provides valuable insights into the further optimization of brownfield ROZ development and information for operators to plan to develop stacked ROZ-MPZ reservoirs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Impact of soiling on Si and CdTe PV modules: Case study in different Brazil climate zones

Soiling, particulate accumulation on photovoltaic (PV) module surfaces, reduces the available solar resource and the resulting generated device power. This case-study summarizes initial results of 5-year research on the contrasting soiling conditions in the tropical, subtropical, and semi-arid climates in Brazil. A major objective is to present a case study of the effects of soiling on PV module performance in different Brazil climate zones that represent the primary areas for the current and expanding Brazil solar installations. For this, the paper presents methodologies to quantify the soiling ratio (SRatio) and soiling rate (SRate) for two representative commercial technologies, polycrystalline or multicrystalline silicon (mc-Si) and thin-film cadmium telluride (CdTe) modules, through soiling monitoring stations deployed in the selected climate regions. An aim is to add to the growing soiling-research knowledge base through addressing these key factors and their relationships to critical electrical, solar resource, thermal, and local meteorological and environmental parameters. This paper presents, evaluates, and compares soiling rates and losses in Belo Horizonte, Minas Gerais (Equatorial Tropical: 19.92° S, 43.99° W), Porto Alegre, Rio Grande do Sul (Humid-Subtropical: 30.05° S, 51.17° W), and Brotas de Macaúbas, Bahia (Semi-Arid: 12.00° S, 42.63° W). The results show that soiling is moderate in all 3-regions, for example with 0.1%/day < SRate < 0.2%/day for Belo Horizonte. Precipitation dominates the cleaning of the modules in the summertime in this climate zone, while it is the major factor year-round in Rio Grande do Sul. Wind is the major issue mitigating the soiling accumulation for the Bahia installation. The methodology incorporates several key refinements, including the normalization and adjustment for the meteorological parameters (temperature, irradiance, wind, precipitation). The evaluations include the region-specific differing effects of non-uniform soiling, natural cleaning, and ambient temperatures.

14 SOLAR ENERGY↗

DOE OSTI2026

Design and performance assessment of a dual-mode latent thermal storage integrated heat pump across multiple climate zones

The electrification of space cooling and heating systems risks overloading the existing electrical grid during peak hours. Heat pumps integrated with thermal energy storage (HP-TES) offer a promising solution by shifting peak loads to off-peak hours, reducing grid strains. This work presents the design and assessment of a dual-mode HP-TES that uses a single 22°C phase-change material (PCM) as a heat source or sink in heating and cooling modes, respectively. Performance assessment was conducted using Modelica-based transient models, and full-year simulations were conducted across eight US climate zones using typical weather data. Two HP-TES performance metrics: peak energy reduction and recharge energy increases, were defined by comparing HP-TES energy consumption with base HP peak consumptions. Annual heating demand reductions (40–65%) exceeded cooling demand reductions (15–20%) due to the elimination of peak-hour backup heating. Cooling mode recharge energy requirements (0–10%) were reduced in locations with lower summer nighttime temperatures, while heating recharge requirements were lower than the high base-peak energy demand from backup heating. Simplified rapid methods that were 10 7 times faster than annual simulations were developed to predict seasonal cooling and heating energy reductions, and recharge energy requirements, with maximum deviations of ±2.5% and ±3.5% points. These methods enabled rapid parametric studies that identified optimal location-specific PCM temperatures between 22°C and 27°C, highlighting the need to consider both discharge and recharge energy requirements to achieve sustainable, energy-efficient peak load shifting across various climate zones.

25 ENERGY STORAGE↗

DOE OSTI2022

Model-based predictive control of multi-zone commercial building with a lumped building modelling approach

Here this study investigates the applicability of a lumped building modeling approach to model-based predictive control (MPC) to alleviate the complex modeling process of the grey-box multi-zone building model. Based on experimental data, two building models were estimated in this study. The detailed model as a reference case and a lumped model were estimated with decentralized and conventional approaches, respectively. Then, simulations were performed with two boundary conditions, including the comfort bound and electricity cost structure. The performances of the MPC with the detailed and lumped models were analyzed compared to the feedback control. More savings was achieved with a larger comfort bound and more aggressive electricity cost structure. The savings potential of the proposed lumped model approach was not as high as that of the detailed model. However, the proposed method yields good control performance, whose savings was approximately 8.6% over that of feedback control. These results suggest that the proposed method can be used to facilitate MPC implementation in multi-zone building applications.

42 ENGINEERING↗

DOE OSTI2022

Revealing latent pole and zone line information in atom probe detector maps using crystallographically correlated metrics

Poles and zone lines observed within atom probe field evaporation images are useful for a range of atom probe crystallography studies, including calibration of the reconstruction and crystallographic characterisation of microstructural features such as grain boundaries. However, this information is not always readily apparent. Techniques for plotting crystallographically correlated metrics contained within atom probe data to enhance pole and zone line contrast across the detector space are developed. This includes consideration of the electric field, molecular ions, lattice structure retained within the reconstruction, specific elemental species, the number of pulses between detection events, and the lateral distance between sequential detection events. These approaches are then applied to experimental atom probe tomography datasets on technically pure Al, nanocrystalline Al, highly doped Si, and additively manufactured Inconel 738, Haynes 282, and Ti–6Al–4V. The results facilitate the extension of atom probe crystallography studies to a broader range of crystalline datasets where crystallographic information is not readily apparent from existing methods, as well as a deeper understanding of field evaporation behaviour during an atom probe experiment.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Understanding the Effect of Sample Geometry on Temperature Distribution during Optical Floating Zone Crystal Growth in Vacuum Environment through Heat Transfer Modeling

Optical floating zone furnaces (OFZ) have had a transformative impact on fundamental science due to their ability to rapidly produce large single crystals of a wide variety of complex materials. However, a quantitative understanding of the OFZ growth environment is generally lacking due to the difficulty of measuring the local sample temperatures during OFZ growth, as well as to the general lack of information about the temperature-dependent physical parameters needed to model heat transfer. To overcome these challenges, we apply a physics-based heat transfer model, parametrized by measurements from synchrotron experiments and a machine-learning (ML) algorithm, to simulate the temperature distributions of samples heated in an OFZ furnace in a vacuum environment. This model is used to quantitatively understand how the sample maximum temperature and temperature gradient (key parameters that influence the success of crystal growth) are affected by the rod size, rod shape, and heat-zone position on the rod. The results of this study can be applied to make informed decisions on how crystal growth parameters can be tuned to modify temperature profiles and to optimize crystal growth outcomes even when data on internal sample temperature profiles (e.g., those obtained through in situ synchrotron experiments) are not accessible.

36 MATERIALS SCIENCE↗