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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Primordial non-Gaussianity with angular correlation function: integral constraint and validation for DES

ABSTRACT Local primordial non-Gaussianity (PNG) is a promising observable of the underlying physics of inflation, characterized by $f_{\rm NL}^{\rm loc}$. We present the methodology to measure $f_{\rm NL}^{\rm loc}$ from the Dark Energy Survey (DES) data using the two-point angular correlation function (ACF) with scale-dependent bias. One of the focuses of the work is the integral constraint (IC). This condition appears when estimating the mean number density of galaxies from the data and is key in obtaining unbiased $f_{\rm NL}^{\rm loc}$ constraints. The methods are analysed for two types of simulations: ∼246 goliat-png N-body small area simulations with fNL equal to −100 and 100, and 1952 Gaussian ice-cola mocks with fNL = 0 that follow the DES angular and redshift distribution. We use the ensemble of goliat-png mocks to show the importance of the IC when measuring PNG, where we recover the fiducial values of fNL within the 1σ when including the IC. In contrast, we found a bias of ΔfNL ∼ 100 when not including it. For a DES-like scenario, we forecast a bias of ΔfNL ∼ 23, equivalent to 1.8σ, when not using the IC for a fiducial value of fNL = 100. We use the ice-cola mocks to validate our analysis in a realistic DES-like set-up finding it robust to different analysis choices: best-fitting estimator, the effect of IC, BAO damping, covariance, and scale choices. We forecast a measurement of fNL within σ(fNL) = 31 when using the DES-Y3 BAO sample, with the ACF in the 1 deg < θ < 20 deg range.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Design and Implementation of Full-Scale Industrial Control System Test Bed for Assessing Cyber-Security Defenses

In response to the increasing awareness of the Ethernet-based threat surface of industrial control systems (ICS), both the research and commercial communities are responding with ICS-specific security solutions. Unfortunately, many of the properties of ICS environments that contribute to the extent of this threat surface (e.g. age of devices, inability or unwillingness to patch, criticality of the system) similarly prevent the proper testing and evaluation of these security solutions. Production environments are often too fragile to introduce unvetted technology and most organizations lack test environments that are sufficiently consistent with production to yield actionable results. Cost and space requirements prevent the creation of mirrored physical environments leading many to look towards simulation or virtualization. Examples in literature provide various approaches to building ICS test beds, though most of these suffer from a lack of realism due to contrived scenarios, synthetic data and other compromises. In this paper, we provide a design methodology for building highly realistic ICS test beds for validating cybersecurity defenses. We then apply that methodology to the design and building of a specific test bed and describe the results and experimental use cases.

Gillen, Rob↗
DOE OSTI2024

Apparent fracture toughness estimation of additively manufactured alumina from as-printed chevron-notched test specimens

Ceramic vat photopolymerization (VPP) is a digital light processing method used to make additively manufactured green ceramic components that are then sintered. Despite the ever-advancing maturation of this method's green-state process, some of the material properties of sintered VPP-processed ceramics are still not well defined or understood. One example is Mode I fracture toughness, K Ic . In this study, attention was devoted to K Ic measurement using net-shape chevron-notched bend bars that were VPP-processed and the examination of whether valid K Ic measurement could occur by testing them. Further, stable crack propagation was observed in >60% of tested samples, indicated by a smooth nonlinear transition through the measured maximum force prior to final fracture. However, their results cannot yet be responsibly referred to as K Ic because of continuing violations of other prerequisites needed for valid K Ic testing.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Fracture Toughness of Nuclear Graphite Grades, Revision 1

New measurements of graphite mode I critical stress intensity factor, K Ic (commonly referred to as the fracture toughness) and the mode II critical shear stress intensity, K IIc , are reported and compared with prior data for K Ic and K IIc . The new data are for graphite grades PCEA, IG-110 and 2114. Variations of K Ic and acoustic emission (AE) data with graphite texture are reported and discussed. The Codes and Standards applications of fracture toughness, K Ic , data are also discussed. A specified minimum value for nuclear graphite K Ic is recommended.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Precursor Analysis Report: Industroyer Targeting Ukraine Electric Power Transport Utility (Ukrenergo) 2016

The Industroyer Targeting Ukraine Electric Power Transport Utility (Ukrenergo) 2016 Precursor Analysis Report leverages publicly available information about the December 2016 cyber attack against the Ukrainian Ukrenergo electric transmission utility and catalogs anomalous observables for each technique employed in the attack. This analysis is based upon the methodology of the Cybersecurity for the Operational Technology Environment (CyOTE) program. Industroyer is a modular malware framework designed to deploy several Industrial Control System (ICS) protocol-specific attack payloads to disrupt electricity distribution. Adversaries deployed Industroyer within the target network on a Microsoft Windows endpoint capable of directly manipulating or communicating with ICS. Industroyer abuses the functionality of a targeted ICS’s legitimate control system to achieve its intended impact. Adversaries likely first gained access to Ukrenergo enterprise networks in early 2016 after a successful spearphishing campaign against organizations in the electric power sector. Adversaries then began capturing credentials beginning on 1 December 2016. This allowed access to the ICS environment at the Pivnichna electric transmission substation outside Kyiv through a device dual-homed on the Information Technology (IT) and ICS networks. Adversaries conducted discovery, targeting, and access to this device using information and previously captured credentials from compromised enterprise IT machines. Finally, the adversaries deployed and launched the Industroyer malware just before midnight on 17 December. By midnight, Ukrenergo had lost control of a targeted substation, resulting in electric power outages for over an hour in the city of Kyiv and the Kyiv region. Researchers and analysts identified 31 unique techniques (used in a sequence of 33 steps) utilized during the attack with a total of 846 observables using MITRE ATT&CK® for Industrial Control Systems. The CyOTE program assesses observables accompanying techniques used prior to the triggering event to identify opportunities to detect malicious activity. If observables accompanying the attack techniques are perceived and investigated prior to the triggering event, earlier comprehension of malicious activity can take place. Twenty-nine of the identified techniques used during the Industroyer cyber attack were precursors to the triggering event. Analysis identified 548 observables associated with these precursor techniques, 353 of which were assessed to have an increased likelihood of being perceived in the 300 days preceding the triggering event. The response and comprehension time could have been reduced if the observables had been identified earlier. The information gathered in this report contributes to a library of observables tied to a repository of artifacts, data sources, and technique detection references for practitioners and developers to support the comprehension of indicators of attack. Asset owners and operators can use these products if they experience similar observables or to prepare for comparable scenarios.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2020

Competing Interests and Creating Value - Balancing Durable and Enforceable Institutional Controls with Beneficial Reuse - 20320

US DOE LM has various real property interests at the 100 sites within its current portfolio, with an anticipated total of 127 sites within the next 5 years. Each site has its own narrative with respect to the real property assets. Since the regulatory time frame for long-term surveillance and maintenance activities at some sites can be in perpetuity, durable and effective instruments and documentation are necessary to support LM's unique mission as a federal land manager and steward. More than half of the sites currently in LM's inventory do not allow unrestricted use, and institutional controls (ICs) are required to limit human and environmental exposures to residual contamination. LM's Asset Management program balances protection of human health and the environment with a goal of optimizing its land portfolio through mitigation of risk, limiting liability, and creating value, whether tangible or intangible, in these types of assets. The IC layering strategy utilizes multiple types, restrictions, and legal authorities to protect human health and the environment. This layering strategy influences the transition of these properties into LM's portfolio to assess potential beneficial reuses. The LM's beneficial reuse program aims to repurpose former contaminated sites to restore the environment, protect the public health, revitalize communities, and spur economic growth. LM strives to create value in a perceived valueless asset and reevaluates and revisits the potential opportunities for these sites as long-term surveillance and maintenance activities are performed and objectives are achieved. Beneficial reuse also promotes protectiveness by ensuring activities are compatible with long-term maintenance and protection of public health and the environment as well as ensuring activities are environmentally sound by retaining good stewardship of natural resources. LM has recently revised both the Institutional Control Program Guidance and its Beneficial Reuse Management Plan to integrate the issues of land use with ICs, creating value in these impaired assets. This paper presents the following topics: (1) a general overview of LM's IC and beneficial reuse programs; (2) the unique aspects of each of these programs as a result of the multiple regulatory requirements and programs that affect LM sites; (3) case studies of LM sites to show examples of how LM created value while complying with the ICs and layering strategies; and (4) the most common challenges to beneficial reuses at LM sites and potential options for value creation in impaired assets. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Oil and Natural Gas Development near and beneath Uranium Tailings Cells and Other Remediated Sites - 20358

DOE LM is responsible for maintaining remedies at more than 50 remediated sites that require active long-term surveillance and maintenance (LTS and M). Institutional controls (ICs) were established to limit human and environmental exposures to residual contamination by controlling land use, restricting access to potential hazards, and making the public aware of potential dangers from the residual contamination. ICs for each site were developed based on current and foreseeable conditions; however, these controls should evolve to mitigate potential human health and other environmental risks from unanticipated changes in activities or site conditions. Activities conducted beyond the DOE long-term care boundaries by non-DOE parties may impact the effectiveness of ICs or even the long-term stability of disposal cells and groundwater remedies. Several sites that LM manages or that will transfer to LM for LTS and M are in active oil and gas production basins. The sites are associated with uranium ore milling or nuclear test sites and have been remediated or are in the process of remediation and have no ongoing DOE mission. Particularly since 2005, hydraulic fracturing ('fracking') combined with directional drilling has dramatically increased oil and natural gas (oil/gas) production in the United States, now making it the number one hydrocarbon-producing country. Fracking has allowed production from shale and other rocks of low natural permeability that were historically not considered viable oil/gas resources. Also, because wellbores can now be drilled as many as 5 kilometers or more horizontally, hydrocarbons can be recovered from zones without having access to the surface above them. Drilling activity near Rulison, Colorado, the location of an underground nuclear detonation managed by LM, has raised public concerns that remnant radioactivity in the detonation zone could migrate to producing wells and enter the natural gas distribution system. At sites like the Falls City, Texas, Disposal site, transitioned to LM with a split estate, increased production in the region has resulted in wellbores beneath the long-term care boundary of the site. While the DOE license for Falls City was approved by the NRC in 1997 without the acquisition of the subsurface rights, NRC has raised concerns on whether this activity impacts the integrity of the cell and/or groundwater remedies. In Wyoming, LM is anticipating receiving the license for the Bear Creek site and manages the Spook site, both locations of uranium mill tailings disposal cells. These Wyoming sites are in an active region of major oil and gas development. This change in surrounding land use will require LM to work collaboratively with NRC to address these concerns. At several DOE sites radioactive waste, and often intermixed nonradioactive constituents, is permanently isolated in engineered disposal cells. At other sites, residual contamination can be present in groundwater, blast cavities, and infinite amounts within soil. Areas targeted for oil and gas development at the Texas and Wyoming sites range from depths of 2440 to 3350 meters (8000-11000 feet) below ground surface. When most site remedies were designed, oil and gas development was not considered to be an issue within the site boundary. With the more recent uses of directional drilling, fracking, and associated wastewater injections, the evaluative criteria for incoming sites and ICs for managing long-term protectiveness and regulatory compliance are changing. Although DOE surface ownership was previously thought to be a robust IC to prevent surface and subsurface development, particularly at disposal sites, that may no longer be the case. Whereas the subsurface development at Texas and Wyoming sites is currently occurring at thousands of meters beneath the surface, shallower and direct onsite development would be more of a concern for LM. The energy introduced when a well is hydraulically fractured causes microseismic events (magnitude -2 to 1.0) as the fractures propagate but does not directly cause seismic events (earthquakes) of sufficient magnitude to damage surface structures. Additionally, the extent of the hydraulic fractures is limited to the targeted depths, which are far below the surface. However, earthquakes of sufficient magnitude to damage surface structures have been attributed to the injection of wastewater into disposal wells. States that have experienced these effects have enacted regulations that limit the rate and pressures that wastewater can be injected into disposal wells. Items LM may consider are the need for monitoring the volume of water injected into nearby disposal wells and possibly installing seismic stations at sites most susceptible to damage. While the need to demonstrate that no impact from oil and gas extraction activities on a site groundwater remedy or disposal cells will vary from site to site, LM is assessing risk criteria for this activity. Though LM has not experienced an issue yet at a uranium tailings disposal site, it cannot assume that there will be none, and must address NRC concerns. LM is building on past experiences at other sites and beginning to form new processes with the hope that these concepts can be applied for other future sites. (authors)

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2023

Prioritizing the selection of CMIP6 model ensemble members for downscaling projections of CONUS temperature and precipitation

Given the mismatch between the large volume of data archived for the sixth phase of the Coupled Model Intercomparison Project (CMIP6) and limited personnel and computational resources for downscaling, only a small fraction of the CMIP6 archive can be downscaled. In this work, we develop an approach to robustly sample projected hydroclimate states in CMIP6 for downscaling to test whether the selection of a single initial condition (IC) ensemble member from each CMIP6 model is sufficient to span the range of modeled hydroclimate over the conterminous United States (CONUS) and CONUS sub-regions. We calculate the pattern-centered root mean square difference of IC ensemble member anomalies relative to each model’s historical climatology for shared socioeconomic pathway (SSP) projections over 30-year time periods and compare the ratio of inter-model to intra-model variability for this metric. Regardless of SSP, inter-model variability is generally much greater than intra-model variability at the scales of the CONUS as a whole, as well as for most CONUS sub-regions. However, for some variables and scenarios, inter- and intra-model variability are similar at sub-CONUS scales, indicating that selecting a single IC ensemble member per model may be sufficient to sample the range of projected hydroclimate states in the 21st Century across CONUS, but for specific regions and variables, more careful selection of ensemble members may be necessary. Regionally resolved Taylor diagrams identify where more IC ensemble member downscaling efforts should be focused if resources are available to do so. Our results suggest that, with parsimonious sampling, the requisite computational expense of downscaling temperature and precipitation fields over the CONUS for subsequent CMIP activities may increase only marginally despite the great increase in data volumes with each successive CMIP phase.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Combining organic amendments with enhanced rock weathering shifts soil carbon storage in croplands

Enhanced rock weathering (ERW) involves applying crushed silicate minerals to cropland soils to remove carbon dioxide and stabilize the global climate. If practiced widely, ERW has the potential to mitigate climate change and improve soil health and crop productivity. However, most ERW studies emphasize inorganic carbon (IC) chemistry, using model-based estimates and short-term mesocosms. Limited field data exist on how ERW interacts with organic amendments to affect organic carbon (C) cycling in soils. In a three-year field study in conventionally managed, irrigated maize fields, we monitored how key soil variables responded to crushed rock-alone, and in combination with compost and/or biochar. We measured weathering indicators (pH, major cations, and IC contents) and organic fractions, including particulate organic matter (POM), mineral-associated organic matter (MAOM), microbial biomass C, and water-extractable organic C. Rock-alone treatments increased weathering proxies (pH and IC) and showed an increasing trend in POM and MAOM, relative to control. In contrast, combining crushed rock with organic amendments resulted in lower soil organic C and nitrogen (N) concentrations (in both POM and MAOM) compared to organic amendments alone, though IC increased in the rock+compost treatment. Combining rock with both compost and biochar (compost/biochar) significantly lowered MAOM-N compared to compost/biochar alone. Overall, co-applying rock with organic inputs may promote weathering and C accrual but slow the accrual rate of organic C and N relative to organic amendments alone. Quantifying these trade-offs over multiple years and scales is critical to integrating ERW with existing soil health practices and climate mitigation strategies.

Biological and medical sciences↗
DOE OSTI2020

The global energy footprint of information and communication technology electronics in connected Internet-of-Things devices

Information and communication technology (ICT) has been critical to the emergence of a new Internet-of-Things (IoT) era, as a rapidly increasing number and variety of IoT electronic devices in a wide range of end-use sectors require massive data communication in terms of volume, velocity/speed, and variety. Additionally, semiconductor technology advancements have played a key role in ICT and unlike the past ICT energy footprint analysis, which focused on the final electronic product, an attempt has been made to examine the global energy impacts for the period 2016–2025 based on the market forecasts of three major IoT IC types, i.e., sensors and actuators, connectivity, and processor ICs distributed among four major IoT device components.Total global IoT semiconductor primary energy demand is projected to increase from 2 EJ in 2016 to 35 EJ by 2025, resulting mainly from a substantial projected increase energy needed in the manufacturing of ICs, with growth in the use of sensors and energy-intensive next fab generation manufacturing. Unlike the trend in manufacturing energy, total global operational energy use is projected to decrease significantly with the development of smaller transistor size, low-power devices, and faster wireless data communication technology. Total operational energy is projected to significantly decrease from 118 TWh/year (1,2 EJ/year) to less than 1 TWh/year (0.003 EJ/year) in spite of a significantly higher anticipated growth in its market size during the 2016–2025 forecast period. Its annual share of total primary energy use is projected to reach an insignificant level of 0.01% by the end of 2025, consistent with the past limited electronic product life cycle analyses besides the analysis focus here limited to ICs in IoT devices.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Arctic Permafrost Thawing Enhances Sulfide Oxidation

Permafrost degradation is altering biogeochemical processes throughout the Arctic. Thaw-induced changes in organic matter transformations and mineral weathering reactions are impacting fluxes of inorganic carbon (IC) and alkalinity (ALK) in Arctic rivers. However, the net impact of these changing fluxes on the concentration of carbon dioxide in the atmosphere (pCO 2 ) is relatively unconstrained. Resolving this uncertainty is important as thaw-driven changes in the fluxes of IC and ALK could produce feedbacks in the global carbon cycle. Enhanced production of sulfuric acid through sulfide oxidation is particularly poorly quantified despite its potential to remove ALK from the ocean-atmosphere system and increase pCO 2 , producing a positive feedback leading to more warming and permafrost degradation. In this work, we quantified weathering in the Koyukuk River, a major tributary of the Yukon River draining discontinuous permafrost in central Alaska, based on water and sediment samples collected near the village of Huslia in summer 2018. Using measurements of major ion abundances and sulfate (SO 4 2- ) sulfur ( 34 S/ 32 S) and oxygen ( 18 O/ 16 O) isotope ratios, we employed the MEANDIR inversion model to quantify the relative importance of a suite of weathering processes and their net impact on pCO 2 . Calculations found that approximately 80% of SO 4 2- in mainstem samples derived from sulfide oxidation with the remainder from evaporite dissolution. Moreover, 34 S/ 32 S ratios, 13 C/ 12 C ratios of dissolved IC, and sulfur X-ray absorption spectra of mainstem, secondary channel, and floodplain pore fluid and sediment samples revealed modest degrees of microbial sulfate reduction within the floodplain. Weathering fluxes of ALK and IC result in lower values of pCO 2 over timescales shorter than carbonate compensation (~10 4 yr) and, for mainstem samples, higher values of pCO 2 over timescales longer than carbonate compensation but shorter than the residence time of marine (~10 7 yr). Furthermore, the absolute concentrations of and Mg 2+ in the Koyukuk River, as well as the ratios of SO 4 2- and Mg 2+ to other dissolved weathering products, have increased over the past 50 years. Through analogy to similar trends in the Yukon River, we interpret these changes as reflecting enhanced sulfide oxidation due to ongoing exposure of previously frozen sediment and changes in the contributions of shallow and deep flow paths to the active channel. Overall, these findings confirm that sulfide oxidation is a substantial outcome of permafrost degradation and that the sulfur cycle responds to permafrost thaw with a timescale-dependent feedback on warming.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Influence of substitution pattern on the dynamics of internal conversion and intersystem crossing in thiopyridone isomers

We report a combined experimental and theoretical investigation of the ultrafast internal conversion (IC) and intersystem crossing (ISC) dynamics of two thiopyridone (TP) isomers in solution. Our study used ultrafast transient X-ray absorption spectroscopy (XAS) at the sulfur K-edge, in conjunction with electronic excited state surface hopping molecular dynamics and simulations of the excited state XAS, to investigate the impact of the functional group substitution pattern and solvent on the dynamics of IC and ISC. The combination of the localized X-ray probe and the simulation results enables, in part, the differentiation between ππ* and nπ* character excited states, as well as singlet and triplet states. Access to nπ* character excitations has particular value since they often prove challenging to assess with optical spectroscopy. For 2-TP, the photoexcited S 2 (ππ*) state rapidly undergoes IC to the S 1 (nπ*) state below the instrument response time, followed by ISC to the T 1 (ππ*) state on a timescale of 600 fs in acetonitrile. For 4-TP, the timescale of S 2 to S 1 IC increases to 330 fs and the timescale of ISC increases to more than 10 ps. The differences between isomers are rationalized by considering the key role of the, nπ* intermediates in mediating the intersystem crossing of these systems. Varying the substitution pattern of the molecule can stabilize or destabilize these intermediates leading to the increase in ISC rate in the ortho isomer as compared to the para isomer, while changing the solvent from acetonitrile to water had minimal effect on the electronic excited state relaxation mechanism.

Garratt, Douglas [SLAC National Accelerator Labora↗
DOE OSTI2025

Equation-of-motion internally contracted multireference unitary coupled-cluster theory

The accurate computation of excited states remains a challenge in electronic structure theory, especially for systems with a ground state that requires a multireference treatment. In this work, we introduce a novel equation-of-motion (EOM) extension of the internally contracted multireference unitary coupled-cluster framework (ic-MRUCC), termed EOM-ic-MRUCC. EOM-ic-MRUCC follows the transform-then-diagonalize approach, in analogy to its non-unitary counterpart. By employing a projective approach to optimize the ground state, the method retains additive separability and proper scaling with system size. We show that excitation energies are size-intensive if the EOM operator satisfies the “killer” and the projective conditions. Furthermore, we propose to represent changes in the reference state upon electron excitation via projected many-body operators that span the active orbitals and show that the EOM equations formulated in this way are invariant with respect to active orbital rotations. We test the EOM-ic-MRUCC method truncated to single and double excitations by computing the potential energy curves for several excited states of a BeH2 model system, the HF molecule, and water undergoing symmetric dissociation. Across these systems, our method delivers accurate excitation energies and potential energy curves within 5 mE h (∼0.14 eV) from full configuration interaction. Here, we find that truncating the Baker–Campbell–Hausdorff series to fourfold commutators contributes negligible errors (on the order of 10 −5 E h or less), offering a practical route to highly accurate excited-state calculations with reduced computational overhead.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Linking transients to their host galaxies – II. A comparison of host galaxy properties and rate dependencies across supernova types

ABSTRACT We use the latest data set of supernova (SN) host galaxies to investigate how the host properties – stellar mass, star formation rate (SFR), metallicity, absolute magnitude, and colour–differ across SN types, with redshift-driven selection effects controlled. SN Ib and Ic host galaxies, on average, are more massive, metal-rich, and redder than SN II hosts. For subtypes, SN Ibn and Ic-BL have bluer hosts than their normal SN Ib and Ic siblings; SN IIb has consistent host properties with SN Ib, while hosts of SN IIn are more metal-rich than those of SN II. Hydrogen-deficient superluminous SNe feature bluer and lower luminosity hosts than most subtypes of core-collapse supernova (CC SN). Assuming simple proportionality of CC SN rates and host SFRs does not recover the observed mean host properties; either a population of long-lived progenitors or a metallicity-dependent SN production efficiency better reproduces the observed host properties. Assuming the latter case, the rates of SN II are insensitive to host metallicity, but the rates of SN Ib and Ic are substantially enhanced in metal-rich hosts by a factor of $\sim 10$ per dex increase in metallicity. Hosts of SN Ia are diverse in their observed properties; subtypes including SN Ia-91T, Ia-02cx, and Ia-CSM prefer star-forming hosts, while subtypes like SN Ia-91bg and Ca-rich prefer quiescent hosts. The rates of SN Ia-91T, Ia-02cx, and Ia-CSM are closely dependent on, or even proportional to, their host SFRs, indicating relatively short-lived progenitors. Conversely, the rates of SN Ia-91bg and Ca-rich transients are proportional to the total stellar mass, favouring long-lived progenitors.

Qin, Yu-Jing (ORCID:0000000336586026)↗
DOE OSTI2025

Thermally induced structural competitiveness and metastability of body-centered-cubic iron under nonequilibrium conditions

The structure and stability of iron near melting at multi-megabar pressures are of significant interest in high pressure physics and earth and planetary sciences. While the body-centered cubic (BCC) phase is generally recognized as unstable at lower temperatures, its stability relative to the hexagonal close-packed (HCP) phase at high temperatures (approximately 0.5 eV) in the Earth’s inner core (IC) remains a topic of ongoing theoretical and experimental debate. Motivated by a series of studies attempting to understand the state of the IC and resulting in contradictory findings, we aim to explore the physical factors that may contribute to this confusion in a broader context. Our ab initio calculations show a significant drop in energy, the emergence of a plateau and a local minimum in the potential energy surface, and stabilization of all phonon modes of BCC iron at elevated electron temperatures (>1–1.5 eV). These effects increase the competition among the BCC, HCP, and the face-centered cubic (FCC) phases and lead to the metastability of the BCC structure. Furthermore, at pressure-temperature conditions relevant to the IC, we can expect substantial coexistence of FCC and HCP iron due to their similar free energies and low transition barrier (∼0.2 eV/atom), and the thermodynamic stability of BCC iron is enhanced by its substantial lattice vibration entropy. In conclusion, these findings provide a clear theoretical framework for understanding iron phase relations and solidification processes, both experimentally and in the IC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

ManiPIO - Manipulate Process I/O

SAND2021-15053 O ManiPIO is a Python-based tool used to test Programmable Logic Controllers (PLCs), Industrial Control Systems (ICS), and ICS networks. It reads an input script to construct complex Events on ICS networks and uses the ModBus communication standard to communicate. Users can use ManiPIO to construct complex timelines of ICS communication events to simulate any number of network-based scenarios. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Hahn, Andrew↗
DOE OSTI2021

Evolution and Trends of Industrial Control System Cyber Incidents since 2017

The industrial control systems (ICSs) that manage our critical infrastructure are increasingly converging with corporate networks and the Internet as technology and businesses prioritize digital connectivity. These connections make them more vulnerable and available to malicious cyber actors who traditionally targeted the companies’ more public-facing information technology (IT) networks. This paper will review select publicly reported cyber incidents to highlight the continued and growing threat to ICS devices and operational technology (OT) environments. It will summarize the incident and when available, will provide information on the cyber actors, the vulnerabilities they exploited, and any publications the U.S. Government (USG) provided in response. Data belonging to the Department of Homeland Security (DHS) will be used to highlight quantitative trends concerning ICS incidents. This paper builds on “History of Industrial Control System Cyber Incidents” (Hemsley & Fisher 2018), a paper that highlighted select noteworthy threats and incidents to ICS systems up to 2017. This paper will similarly review select incidents occurring after the last previously reviewed incident, Triton/HatMan, December 2017, and will note ICS incident trends including IT/OT convergence and advances in cyber-threat actors’ capabilities in observed in the examined incidents.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

Low-Activity Waste Glass Standards Preparation and Characterization for Calibration of Analytical Instruments

A matrix of seven low-activity waste (LAW) glasses was fabricated and characterized to be used by the Hanford Waste Treatment and Immobilization Plant (WTP) as analytical instrument calibration and matrix interference standards when measuring LAW glass compositions. The matrix of glasses was designed to represent the range of LAW glass compositions that will be generated by the WTP. Samples from each of the seven glasses were measured with electron probe microanalysis (EPMA), ion chromatography (IC), and bulk inductively coupled plasma mass spectroscopy (ICP-MS) to determine the variability and accuracy across batches and within individually poured glass bar samples. High relative percent differences and standard deviations were calculated for components with low concentrations due to instrument detection limits. IC and ICP-MS percent differences and standard deviations were higher at low component concentrations. Otherwise, variability in measured compositions from IC and ICP-MS was generally lower than measurements from EPMA, with the exclusion of Cl, F, Si, and B. Overall, the two methods proved comparable and complementary. From EPMA, IC, and ICP-MS data, volatile elements were underrepresented compared to batched compositions, which suggested loss of these elements during melting. EPMA data was statistically analyzed to evaluate homogeneity within single bars and whole compositions for each of the seven glasses. Most of the variability within glass compositions occurred at the bar-to-bar level; however, no clear systematic trends were observed. Based on these analyses, when using these glasses as reference material, it is recommended that the overall mean and variance of each composition be used for performing instrument calibrations and analytical corrections.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗