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Mortality among workers at the Los Alamos National Laboratory, 1943–2017

During World War II (WWII), the Manhattan Engineering District established a secret laboratory in the mountains of northern New Mexico. The mission was to design, construct and test the first atomic weapon, nicknamed ‘The Gadget’ that was detonated at the TRINITY site in Alamogordo, NM. After WWII, nuclear weapons research continued, and the laboratory became the Los Alamos National Laboratory (LANL). The mortality experience of 26,328 workers first employed between 1943 and 1980 at LANL was determined through 2017. Included were 6157 contract workers employed by the ZIA Company. Organ dose estimates for each worker considered all sources of exposure, notably photons, neutrons, tritium, 238Pu and 239Pu. Vital status determination included searches within the National Death Index, Social Security Administration and New Mexico State Mortality Files. Standardized Mortality Ratios (SMR) and Cox regression models were used in the analyses. Most workers (55%) were hired before 1960, 38% had a college degree, 25% were female, 81% white, 13% Hispanic and 60% had died. Vital status was complete, with only 0.1% lost to follow-up. The mean dose to the lung for the 17,053 workers monitored for radiation was 28.6 weighted-mGy (maximum 16.8 weighted-Gy) assuming a Dose Weighting Factor of 20 for alpha particle dose to lung. The Excess Relative Risk (ERR) at 100 weighted-mGy was 0.01 (95%CI -0.02, 0.03; n = 839) for lung cancer. The ERR at 100 mGy was -0.43 (95%CI -1.11, 0.24; n = 160) for leukemia other than chronic lymphocytic leukemia (CLL), -0.06 (95%CI -0.16, 0.04; n = 3043) for ischemic heart disease (IHD), and 0.29 (95%CI 0.02, 0.55; n = 106) for esophageal cancer. Among the 6499 workers with measurable intakes of plutonium, an increase in bone cancer (SMR 2.44; 95%CI 0.98, 5.03; n = 7) was related to dose. The SMR for berylliosis was significantly high, based on 4 deaths. SMRs for Hispanic workers were significantly high for cancers of the stomach and liver, cirrhosis of the liver, nonmalignant kidney disease and diabetes, but the excesses were not related to radiation dose. There was little evidence that radiation increased the risk of lung cancer or leukemia. Esophageal cancer was associated with radiation, and plutonium intakes were linked to an increase of bone cancer. IHD was not associated with radiation dose. More precise evaluations will await the pooled analysis of workers with similar exposures such as at Rocky Flats, Savannah River and Hanford.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

Comparison of NMC estimates with trans-stilbene, EJ-309, and He-3 detection systems

Neutron multiplicity counting (NMC) is a technique for the assay of fissile material. In this work, three detection systems are utilized for active interrogation assay of shells of the Rocky Flats shells (highly enriched uranium, 93% 235U) stacked from 13.25-54.92 kg assemblies. The singles ($R_1$) and doubles ($R_2$) rates are calculated with each system to estimate two sample parameters: $M_L$- the leakage multiplication and F - the sample fission rate. The estimated mass, m, is found by dividing F by a constant activity per unit mass. Since we are interrogating HEU, the α ratio of (α; n) to fission neutrons is taken to be zero. The system of equations to calculate these quantities was originally derived. The Neutron Multiplicity 3 He Array Detector (NOMAD) consists of 15 3 He tubes inside polyethylene and is the traditional, capture-based detection system for NMC. The polyethylene moderates incoming neutrons for thermal capture in individual tubes. The low gamma background, discrete capture signals, and high efficiency of the NOMAD are beneficial for NMC. However, the time to slow down neutrons to thermal energies leads to a system die away time on the scale of microseconds. Comparatively, the Rossi-alpha Measurements – Rapid Organic (n, γ) Discrimination Detector (RAMRODD) and the Organic Scintillator Array (OSCAR) are scatter-based detection systems. RAMRODD consists of 8, 5.08 by 5.08 cm EJ-309 liquid scintillators in 4 pairs, evenly-spaced with 90 degrees separation about the center of each assembly. OSCAR consists of a single array of 12, 5.08 by 5.08 cm trans-stilbene crystals aligned with the center of the assembly. Scatter-based systems detect fast neutrons without any moderation, leading to system die away times on the scale of tens of nanoseconds. This allows much shorter timing gate widths compared to thermal systems, thus increasing counting statistics of true correlated fission events. However, scatter-based systems are susceptible to neutron cross-talk when an incident neutron scatters off one detector and interacts in an adjacent detector, causing two seemingly correlated detection signals. The equations developed adjust for cross-talk to conduct NMC with scatter-based systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Preliminary NoMAD Results of the MUSIC Experiment

The Measurement of Uranium Subcritical and Critical (MUSiC) experiment was carried out from December 2020 through April 2021 at the National Criticality Experiments Research Center (NCERC). This measurement campaign featured bare configurations of the Rocky Flats highly-enriched uranium (HEU) shells, with each configuration having different numbers of these shells. The goal of the experiment was to test multiple neutron multiplicity detectors and measurement methods for a large range of neutron multiplication values, to see when the combination of detectors and methods break down as the configurations reach the delayed supercritical window. Adding subcritical integral benchmarks gives additional validation to nuclear data. These benchmarks provide additional parameters against which to validate the data. While critical benchmarks have just a single value, $K_{eff}$ , subcritical benchmarks can be used to infer multiple parameters. As an example, recent subcritical benchmarks utilizing the Hage-Cifarelli formalism have three quantities of interest ($R_{1}$, $R_{2}$, and $M_{L}$). This gives nuclear data evaluators additional data to use when performing their evaluations, and allows for these benchmarks to be useful for additional types of nuclear data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NDSE Static Series V & VI Test Results

The purpose for the Neutron-Diagnosed Subcritical Experiment (NDSE) Static Test Series at the Nevada National Security Site (NNSS) Area 11 is to develop and validate the capability to make precise and accurate measurements of k eff for Special Nuclear Material (SNM) targets with k eff ~ 0.95.1 The series has now completed six sets of measurements using the deuterium-tritium (DT) Dense Plasma Focus (DPF) neutron source, with a Rocky-Flats-Shells Highly Enriched Uranium (RF HEU) target, to measure the gamma die-away to this purpose. The last of these series, Series V and VI, are the subject of this report. Both series were performed on a target comprised of the Object IV HEU + CH 2 configuration, which is identical to Object II but with smaller DPF collimators that limit the incident neutron flux to the HEU radius.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Physical Sciences Vistas Issue 3 2021

In this issue, highlights of our contributions to mission operations include descriptions of the following. • How exact and scrupulous planning in concert with sophisticated science enabled a first-ever direct measurement of a radionuclide with a half-life as short as six days. The work, which included operations at the Los Alamos Neutron Science Centers (LANSCE) Weapons Neutron Research Facility and the Isotope Production Facility’s hot cell facility, is a boon for both astrophysics and weapons science. • An introduction to Christie Davis and her role in ensuring the Lab’s execution of simultaneous excellence. • A look at progress by AOT’s Target and Experimental Support Team in reclaiming long-dormant space in a radiological controlled area for new work improving target systems for the Lujan Center. • A story showcasing a cross-organizational effort to minimize the directorate’s legacy and environmental footprint. Staff from across the Lab joined together to ensure the safe and efficient disposal of Rocky Flats legacy waste stored in a transportainer at the Target Fabrication Facility. • How the Lab’s Utilities and Infrastructure experts collaborated with stakeholders in our directorate to safety execute preventive maintenance on the LANSCE mesa’s large electrical substation. The Safe Conduct of Research principles provided a common framework for the planning and process. • A description of the resources called upon and the procedures undertaken by MPA to inventory the division’s time-sensitive chemicals, including the careful and conscientious response of an alert team member when something seemed amiss.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

September 2021 Operational Highlights

Bulleted highlights including progress report for NSRC's Rocky Flats Digitization Lab, the Online Vault bulk upload, patching and system updates, and information about publishing NSRC-produced The Vault .

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

October 2021 Operational Highlights

Accessioned 254 boxes of weapons-production-related records from the shuttered Denver Federal Records Center into the NSRC’s Rocky Flats collections. An additional 4,000 weapons testing documents have been uploaded with metadata onto the Lab’s classified online repository called the Online Vault. As a result, approximately 50 percent of the field testing collection is now available electronically.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

January 2022 Operational Highlights

The Indexing Lab is now complete and includes classified and unclassified computers, safes and work stations. Staff capture metadata and catalog materials, including classified reports, directors’ correspondence and Rocky Flats materials to ensure the holdings are discoverable and retrievable. Access protocols were updated for products related to the LANL Annual Assessment in the Online Vault (OLV) classified repository. The Annual Assessment is a yearly analysis of the weapons systems in the nation’s nuclear stockpile. The Standardization Quality Assessment (SQA) for the Online Vault (OLV) classified repository was completed and contained no findings. Beta testing, or customer validation, began for the metrics database that generates metrics reports and visualizations from NSRC customer projects.

97 MATHEMATICS AND COMPUTING↗

Progress Update on the MUSIC Critical Benchmark

The Measurement of Uranium Subcritical and Critical (MUSiC) experiment was carried out from December 2020 through April 2021 at the National Criticality Experiments Research Center (NCERC). This measurement campaign featured bare configurations of the Rocky Flats highly-enriched uranium (HEU) shells, with each configuration having different numbers of these shells. The goal of the experiment was to test multiple neutron multiplicity detectors and measurement methods for a large range of neutron multiplication values. The large range of multiplications allows researchers to see when the combination of detectors and methods break down as the configurations reach the delayed supercritical window. The critical configurations were the extreme end of the multiplication range in MUSIC configurations. A critical benchmark in the International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook is planned to help further validate nuclear data. Even though there are many benchmarks focusing on the fast spectrum for highly-enriched uranium, an additional benchmark that is well documented and up to the modern standard of the handbook would be a welcome addition. Given that there are no other materials such as moderators or significant reflectors, and its similarity to Lady Godiva, it is possible that this could be very useful for validation of 235 U nuclear data in the future.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Future of the MUSiC Experiment Data

The Measurements of Uranium Subcritical and Critical (MUSiC) experiment was a highly enriched uranium (HEU) experiment performed at the National Criticality Experiments Research Center (NCERC) executed between December 2020 and April 2021. The experiment intended to measure criticality and reactor kinetics parameters in a bare HEU system. The experiment concurrently measured radiation signatures from the system while utilizing different neutron source types. This was an attempt to benchmark both detectors and analysis techniques against one another for identical measurements. The experiment consisted of the Rocky Flats HEU hemi-shells constructed into ten configurations spanning between deeply subcritical (about 14 kgs) to supercritical (about 60 kgs). Two of the ten configurations were supercritical and the other eight were subcritical. The two supercritical configurations, often referred to as the critical configurations, were documented into an International Criticality Safety Benchmark Evaluation Project (ICSBEP) benchmark evaluation and submitted to the technical review group (TRG). The subcritical configurations of the MUSiC experiment were examined using three different detection systems. The systems include: the NoMAD He-3 neutron detector which consists of 15 He-3 tubes surrounded by a polyethylene matrix, a liquid scintillator system called the Rossi-α Measurement Rapid Organic Discriminating Detector (RAM-RODD), and a trans-stilbene organic scintillator array (OSCAR) provided by the University of Michigan. The NoMAD and RAM-RODD data are planned to be evaluated in two separate ICSBEP evaluations utilizing neutron noise methods such as Feynman Variance-to-Mean, Rossi-α and the pulsed neutron source method. Each of the subcritical configurations were examined using three different source types including: a Cf-252 source in the center, with only the intrinsic neutron source in the HEU, and with an external D-T neutron generator.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

MUSiC: Critical Experiment with Bare Highly Enriched Uranium Shells Benchmark

The measurements of the Uranium Subcritical and Critical (MUSiC) experiment were performed from December 2020 through April 2021. The purpose of the experiment was to test a variety of multiplicity detection systems for a large range of multiplication values and to see how well they perform as the k eff of the MUSiC series of experiments approached the delayed critical window. Out of the ten configurations that were studied, two of them were super critical and were recently approved as benchmarks and they will be included in the International Criticality Safety Benchmark Evaluation Project (ICBESP) handbook. For each of the two experiments, uncertainties were evaluated six categories: (1) critical measurement, (2) mass, (3) composition, (4) positioning, (5) dimensions, and (6) temperature. The largest contribution to the overall uncertainty in each of the cases was due to the uncertainties in the dimensions of the HEU Rocky Flats shells. Simplified detailed models were created with an average bias of -130.5 pcm due to the removal various components surrounding the experiment. For MCNP6.2 models using ENDF-VIII.0 neutron cross section data, the average difference between the calculated and benchmark k effs was -54 pcm for the detailed model and -102 pcm for the simplified model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Removing the Cloak of Secrecy from Legacy Cleanup at Los Alamos national Laboratory - 20395

With the establishment in 2018 of the Los Alamos Legacy Cleanup Contract, the Department of Energy's (DOE) Environmental Management Los Alamos Field Office (EM-LA) and its contractor Newport News Nuclear BWXT Los Alamos (N3B) embarked on an expansive program to engage a broad range of local and regional stakeholders in the decision-making process for cleanup of legacy wastes (pre-1999) at the Los Alamos National Laboratory (LANL). From the inception of LANL during the Manhattan Project until the issuance of the new cleanup contract, the site was managed by a single management and operations (M and O) contactor whose main focus was national security. Segmenting from laboratory operations a separate cleanup contract managed by DoE's Office of Environmental Management (EM) brought new opportunities for the cleanup of legacy waste. That change likewise has opened new opportunities for engaging the community on legacy cleanup decisions. The new legacy cleanup contract - an unclassified contract - emphasizes public outreach, marking a cultural shift in how stakeholders in Los Alamos and throughout northern New Mexico are engaged. Without the constraints of classified work, EM-LA and N3B have increased the level of transparency with the public regarding cleanup activities. EM-LA and N3B have crafted an approach that best meets the values, priorities and needs of the neighboring communities by adapting the model successfully employed at Rocky Flats. Through enhanced stakeholder involvement, EM-LA will implement decisions that have considered broad input and deliver a safe and efficient cleanup of the site. EM-LA and N3B began the expanded stakeholder outreach program in January 2019, leading up to four Environmental Management Cleanup Forums held in the summer of 2019. EM-LA and N3B are now in the process of initiating a series of meetings with various stakeholder groups to determine their 'values' as they relate to cleanup using a novel approach that elicits and records values. The entire process is documented, ensuring that should questions arise about how, when and why decisions were made, they can be easily addressed. In addition to other public meetings to present cleanup scenarios and solicit active public involvement in cleanup decisions, the EM-LA and N3B approach involves discussions with stakeholders who want to explore specific technical issues and cleanup discussions in depth. EM-LA and N3B are also evaluating and implementing a variety of communications tools to help ensure the engagement plan sets the gold standard for transparency in legacy cleanup and stakeholder involvement. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Use of Historical EM Practices and Policies for Management of Cleanup Program and Address GAO Concerns - 20222

As Department of Energy (DOE) Environmental Management (EM) program policies and management practices are revised over time, it might be useful to periodically reflect on the DOE EM program's past to identify practices that have worked and those that might be appropriate for possible reuse in the future. An added impetus to examine alternative approaches is the recent Government Accountability Office (GAO) report entitled 'Nuclear Waste Cleanup - DOE Could Improve Program and Project Management by Better Classifying Work and Following Leading Practices.' The February 2019 GAO report states that EM categorizes most of its work in a way that does not adequately involve independent experts and DOE senior leadership. It also noted that EM has not followed leading practices for program and project management that could help keep the cleanup efforts on schedule and control costs. The GAO report recommended that EM, working with DOE Office of Project Management (PM): - Establish requirements and then assess EM's ongoing operations activities to determine if some activities should be reclassified as capital asset projects based on these newly established requirements. - Review and revise EM's 2017 cleanup policy to include program management leading practices related to scope, cost, schedule performance, and independent reviews. - Update the cleanup policy to require that earned value management (EVM) systems be maintained and used in a way that follows EVM best practices. - Develop a policy to ensure that work is categorized as level of effort (LOE) only in appropriate, specified circumstances, such as when work is not measurable or when measurement is impractical. - Integrate EVM data into EM's performance metrics for operations activities. To assist with improving program performance and implementing audit recommendations, this paper reviewed past successful cleanups such as Weldon Springs, Rocky Flats, Fernald, Ashtabula, Battelle Columbus (abs, and other historical resources and people with experience during the early years of EM program. As such, there are several past practices which may well be suited for reuse today. Some of these practices include: - In 1990's, as the DOE EM cleanup program, known as Environmental Restoration came into effect, the known cleanup scope at each geographic location or site was organized into four levels ranging from overall site-wide cleanup effort to the individual 'release sites', providing high granularity to the program. - The cleanup program was organized by geography (Northwest, Southwest, Eastern Area Programs, etc.). These 'sub-program' managers provided a degree of Headquarters oversight and management allowing upper management (EM-1, 2, and 3) to focus on major decisions and issues. - Budget levels at selected cleanup sites were funded above 'minimum-safety' levels to accelerate actual cleanup work. - Past practice utilized EVM techniques and uniform EM oversight over all discrete project-like activities, providing for a coordinated cleanup effort. - EM managed LOE activities using benchmarking and best in class management practice techniques to help manage costs. - EM managed and reviewed entire site cleanup baselines, not only individual projects, focusing on a successful overall outcome. - Sites had a 'Road map' or 'Management Action Plan' that provided the overall strategy or plan for that site's cleanup - this helped with understanding and coordination of efforts. - EM had a robust lessons-learned program and database to capture and transmit worthy ideas. - EM had well-structured cleanup baseline change control policies to control cost and schedule changes, at the contractor and higher Headquarters levels. Finally, some of the GAO observations may be valid, however it is not clear as to their extent. For example, for some operation types of work, the use of the Level of Effort (LOE) earned value method to track progress may be appropriate. Also, to ensure independence of thought, and to obtain useful insight on past practices, it may be suitable to have former EM employees to assist with understanding past practices or to verify that activities have been properly identified. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

The Prompt Fission Uranium Neutron Spectrum (PFUNS) Experiment: Critical Configurations and Irradiations

The objective of the Prompt Fission Uranium Neutron Spectrum (PFUNS) experiment is to reduce the uncertainty of the Prompt Fission Neutron Spectrum (PFNS) of 235 U above 8 MeV. The experiment was performed at the DOE National Criticality Experiments Research Center (NCERC) at the Nevada National Security Site. To meet the experiment objective, activation foils were placed in a central void region of a critical configuration consisting of concentric highly enriched uranium (HEU) metal hemishells. The set of activation foils were chosen based on threshold reactions to neutron energies across the fission spectrum, but especially those in the high energy tail of the fission spectrum. PFUNS was performed on the Planet critical assembly machine at NCERC and uses the Rocky Flats (RF) HEU hemishells. PFUNS has similarities to the Measurement of Uranium Subcritical and Critical (MUSiC) experiment conducted at NCERC in 2021, which also used RF hemishells, but contains a large central cavity to allow for a sample plate to be inserted. This large void means that much more HEU is needed to achieve a critical configuration (108 kg for PFUNS versus 59 kg for MUSiC). This work describes the 2024 experiment execution of four critical configurations and two irradiations for the PFUNS project.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Methods for Assessing Opportunities for Ring Dam Pumped Storage Hydropower

There is growing interest in new pumped storage hydropower (PSH) deployment to provide a range of grid flexibility, reliability, and resiliency services under an evolving and uncertain future power sector. The National Laboratory of the Rockies develops open PSH resource assessment and cost modeling tools to help evaluate PSH deployment opportunities, and this report describes expansions to those tools to consider an additional PSH system configuration - ring-dam reservoirs built on flat topographical features that are constructed from roller-compacted concrete material. This reservoir type is common among current PSH proposals and requires new methods to identify sites with this reservoir geometry throughout the United States and characterize the associated dam cost. Cost characterization for ring dam reservoirs required collecting historical dam cost data for earthen, rockfill, and roller-compacted concrete dams and regressing equations that relate costs between alternative materials. The ring dam site identification algorithm follows a 5-step procedure to identify circular geometry reservoirs. Once ring dam reservoirs are identified, they are then paired with potential dry-gully reservoirs, and the full set of potential paired reservoirs is cost-optimized to produce a least-cost set of potential PSH sites with no overlapping reservoirs. The resulting analysis found 1,663 ring-dam to dry-gully systems in the contiguous United States that are lower cost than any overlapping dry-gully to dry-gully systems, 29 in Alaska, and none in Hawaii or Puerto Rico. These systems constitute 1.5 TW of capacity in the contiguous United States and nearly 29 GW in Alaska, demonstrating that under suitable topography and head, ring-dam systems can provide cost-effective PSH opportunities. The greatest density of these opportunities are found in the intermountain west where there are mesas and flat land at bases of mountain ranges, but continued work could incorporate additional site characteristics or consider more complex reservoir shapes to find additional PSH deployment opportunities.

13 HYDRO ENERGY↗

Bio-inspired alula-based winglet design for enhanced heat transfer in high temperature fin-and-tube heat exchangers

Fin-and-tube heat exchangers (FTHEs) are widely used for high-temperature flue-gas heat recovery, but their performance is often limited by wake regions and non-uniform fin-surface temperatures. This study proposes and numerically evaluates four bio-inspired longitudinal vortex generator (VG) configurations in a high-temperature FTHE with flue-gas inlet temperature ∼1230 K: double-delta, curved double-delta, alula, and a new curved-alula geometry. The reference fin is not hydraulically plain; it already incorporates leading-edge separation columns and convex protrusions, so the alula-type winglets are assessed as downstream add-ons acting on a strongly disturbed flow. In a second step, perforations (one, two and three circular holes) are introduced into the curved-alula VGs to further tailor the flow field. Three-dimensional simulations with the Shear Stress Transpor (SST) $k - ω$ model, temperature-dependent flue-gas properties and conjugate conduction are carried out for gas-side Reynolds numbers $Re_g ≈ 8.0$ x $10^2 - 3.6$ x $10^3$ (mass flow rates 0.5 – 2.5 g/s), and the designs are compared in terms of surface heat flux, Nusselt number, friction factor and hydrothermal performance factor (HTPF). For this already-promoted fin, the additional downstream winglets provide moderate, incremental hydrothermal gains. At the highest Reynolds number, the best non-perforated design (curved-alula) increases surface heat flux from 1630.9 to 1794.7 kW/m² (∼ 10 % gain) and the Nusselt number from 227.6 to 242.6 (∼ 7 % gain), while the friction factor rises from 0.26 to about 0.30, yielding HTPF values close to unity (∼ 0.9 – 1.0). Introducing circular perforations into the curved-alula winglets acts mainly as a wake-bleeding refinement: the three-hole configuration provides a heat flux of 1824.7 kW/m² and a pressure drop of 127.9 Pa, with HTPF in the range ∼ 1.03 – 1.14 and a small (∼ 1 – 3 %) improvement over the solid curved-alula design. Flow-field analysis shows that the perforated curved-alula VGs shrink tube-wake regions, thin the thermal boundary layer and homogenize the fin-surface temperature (outlet-gas temperature ∼ 510 – 520 K and fin-surface temperature ∼ 420 – 421 K for the three-hole case). An optimal flue-gas mass flow rate of ∼ 1 g/s ($Re_g ≈ 1.5$ x $10^3$) is identified, beyond which additional heat-transfer gains are offset by rapidly increasing pressure losses. Overall, the results highlight that initial fin geometry and VG placement are as important as VG shape: alula-based winglets are expected to yield larger relative gains on simpler flat-fin layouts or when positioned closer to the fin leading edge and tube

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Pb-Apatite Framework as a Generator of Novel Flat-Band CuO-Based Physics

Based upon density functional theory (DFT) calculations, we present the basic electronic structure of CuPb 9 (PO 4 ) 6 O (Cu-doped lead apatite, aka LK-99), in two scenarios: (1) where the structure is constrained to the P3 symmetry and (2) where no symmetry is imposed. At the DFT level, the former is predicted to be metallic while the latter is found to be a charge-transfer insulator. In both cases the filling of these states is nominally d 9 , consistent with the standard Cu 2+ valence state, and Cu with a local magnetic moment of order 0.7 μ B . In the metallic case we find these states to be unusually flat (∼0.2 eV dispersion), giving a very high density of electronic states (DOS) at the Fermi level that we argue can be a host for novel electronic physics. The flatness of the bands is the likely origin of symmetry-lowering gapping possibilities that would remove the spectral weight from E F . Motivated by some initial experimental observations of metallic or semiconducting behavior, we propose that disorder (likely structural) is responsible for closing the gap. Here, we consider a variety of possibilities that could possibly close the charge-transfer gap but limit consideration to kinds of disorder that preserve electron count. Of the possible kinds we considered (spin disorder, O populating vacancy sites, and Cu on less energetically favorable Pb sites), the local Cu moment, and consequently the charge-transfer gap, remains robust. We conclude that disorder responsible for metallic behavior entails some kind of doping where the electron count changes. Further, we claim that the emergence of the flat bands should be due to weak wave function overlap between the orbitals on Cu and O sites, owing to the directional character of the constituent orbitals. Therefore, finding an appropriate host structure for minimizing hybridization between Cu and O while allowing them to still weakly interact should be a promising route for generating flat bands at E F which can lead to interesting electronic phenomena, regardless of whether LK-99 is a superconductor.

36 MATERIALS SCIENCE↗

A Forward-Looking Dataset of EV Managed Charging Resource and Costs

This presentation summarizes a high-resolution, forward-looking dataset of EV adoption, EV charging, and managed charging resource. Vehicle-level data are grounded in current adoption and charging patterns, and ~200,000 real-world vehicle-weeks of travel data covering all on-road segments (i.e., light-duty, transit and school buses, local, regional and long-haul medium- and heavy-duty). The data, which include multiple charging profiles per vehicle to bound flexibility, are then processed and aggregated to describe baseline charging and charge management resource by county, hour, year, scenario, and vehicle type. Coupled with one of four scenarios of how EV managed charging costs might evolve over time, the dataset enables a power sector capacity expansion model to select cost-optimal quantities of EV managed charging and supply-side resources to reliably satisfy demand. Five integration strategies: Baseline, Daytime and Flat (passive), Flex (active), and Stress (anti-strategy), illustrate how baseline charging and flexibility potential changes with EVSE build-out and charging preferences.

33 ADVANCED PROPULSION SYSTEMS↗