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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Insights into Preceramic Polymer-Based Additive Manufacturing Inks via Rheological and Scattering Studies of Preceramic Polymer-Grafted Nanoparticles Suspended in Polycarbosilane

Preceramic polymers (PCPs) offer advantages in producing ceramics due to their processability and ability to tailor the final chemistry of the produced material. However, challenges such as volumetric shrinkage and mass loss during pyrolysis often result in polymer-derived ceramics containing pores and cracks. PCP-grafted ceramic nanoparticles (PCPGNPs) have been proposed and studied as a route to mitigate the shrinkage issues associated with neat PCPs. Prior studies on PCPGNPs have principally focused on the synthesis and characterization of neat materials. Dispersing PCPGNPs in commercial preceramic polymer is another attractive, but underexplored, route to control the rheological and char yield properties of PCP systems. In this work, a systematic rheological study of commercial PCP (SMP-877) and PCPGNP (silica with poly(1,1-dimethylpropylsilane) corona) mixtures was executed to develop design rules for the processing of such systems. A rheological study demonstrated the effect of increasing particle concentration on network formation with percolation occurring between 50 and 60 wt %. Samples above the percolation threshold exhibited higher viscosities and rapid shear thinning thus demonstrating their direct-write printability. X-ray photon correlation spectroscopy (XPCS) corroborated the rheology and showed two diffusive modes when the material was above percolation. Mixtures of PCPGNPs and SMP-877 had synergistically higher char yields upon thermal treatment and pyrolysis. XPCS and rheological measurements during thermal treatment identified thermal jamming of the polymer grafts as a key factor in improving the char yield. In conclusion, with the insights gained here, we expect these mixed systems to provide attractive feedstocks for polymer-derived ceramics, with proof-of-principal application as feedstocks for direct ink write (DIW) additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2021

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

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

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Mine Water Use, Treatment, and Reuse in the United States: A Look at Current Industry Practices and Select Case Studies

Mining provides significant economic value while often impacting local water supplies and environments because of freshwater usage and waste disposal practices. In this paper we identify current practices in mine water, including how water is used in mining, influent and effluent water quality, treatment technologies, and end uses with the goal of informing future research on implementable, reliable, and cost-effective advanced water treatment in the mining sector. This study also reviews the available literature to broadly evaluate mining in the United States and performs a techno-economic assessment on water use and disposal for three detailed case studies applicable to lithium, uranium, and copper mines. These case studies highlight specific industry examples of distinct extraction methods, geographical regions, and mined commodities. Hypothetical scenarios based on case study baselines revealed potential impacts to mine water available for beneficial reuse through the use of novel water treatment technologies and alternate water management strategies. Finally, an assessment of national level impacts resulting from the reuse of treated mine source water is presented.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Thermal Stability of π-Conjugated n -Ethylene-Glycol-Terminated Quaterthiophene Oligomers: A Computational and Experimental Study

This work represents a joint computational and experimental study on a series of $\textit{n}$-ethylene glycol (PEO$\textit{n}$)-terminated quaterthiophene (4T) oligomers for 1 < $\textit{n}$ < 10 to elucidate their self-assembly behavior into a smectic-like lamellar phase. This study builds on an earlier study for $\textit{n}$ = 4 that showed that our model predictions were consistent with experimental data on the melting behavior and structure of the lamellar phase, with the latter consisting of crystal-like 4T domains and liquid-like PEO4 domains. The present study aims to understand how the length of the terminal PEO$\textit{n}$ chains modulates the disordering temperature of the lamellar phase and hence the relative stability of the ordered structure. In this work, a simplified bilayer model, where the 4T domains are not explicitly described, is put forward to efficiently estimate the disordering effect of the PEO domains with increasing n; this method is first validated by correctly predicting that layers of alkyl (PE)-capped 4T oligomers (for 1 < $\textit{n}$ < 10) stay ordered at room temperature. Both 4T-domain implicit and explicit model simulations reveal that the order-disorder temperature decreases with the length of the PEO capping chains, as the associated increase in conformational entropy drives a tendency toward disorder that overtakes the cohesive energy, keeping the ordered packing of the 4T domains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Role of Surface Features on the Initial Dissolution of CH 3 NH 3 PbI 3 Perovskite in Liquid Water: An Ab Initio Molecular Dynamics Study

In this study, the degradation of CH 3 NH 3 PbI 3 (MAPbI 3 ) hybrid organic inorganic perovskite (HOIP) by water has been the major issue hampering its use in commercial perovskites solar cells (PSCs) as MAPbI 3 HOIP have been known to easily degrade in the presence of water molecules. However, even though there have been numerous studies investigating this phenomenon, there is still no consensus on the mechanisms of initial stages of dissolution. Here, we attempt to consolidate differing mechanistic interpretations previously reported in the literature through the use of the first-principles constrained ab-initio molecular dynamics (AIMD) to study the mechanisms, kinetics, and thermodynamics that accompany the degradation of MAPbI 3 HOIP in liquid water. We consider not only the dissolution of the species found on the pristine MAPbI 3 HOIP surfaces, but also the dissolution from defect sites to imitate the successive degradation steps, and propose a sequence of events in the initial phase of MAPbI 3 HOIP dissolution. By comparing the dissolution free energy barrier between surface species of different surficial types, we find that the dominant dissolution mechanisms of surface species varies widely based on the specific surface features adjacent to the dissolving ion. The high sensitivity of dissolution mechanism to surface features has contributed to the many dissolution mechanisms proposed in the literature. In contrast, the dissolution free energy barriers are mainly determined by the dissolving species rather than the type of surfaces, and the type of surfaces the ions are dissolving from are inconsequential toward the dissolution free energy barrier. However, the presence of surface defects such as vacancy sites are found to significantly lower the dissolution free energy barriers. Based on the estimated dissolution free energy barriers from different types of surfaces that we investigated in this study, we proposed that the dissolution of MAPbI 3 HOIP in liquid water originates from surface defect sites that propagate laterally along the surface layer of the MAPbI 3 HOIP crystal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Interlaboratory Study for Characterizing Monoclonal Antibodies by Top-Down and Middle-Down Mass Spectrometry

The Consortium for Top-Down Proteomics (www.topdownproteomics.org) launched the present study to assess the state of top-down mass spectrometry (TD MS) and middle-down mass spectrometry (MD MS) for characterizing monoclonal antibody (mAb) primary structures, including their modifications. To meet the needs of the rapidly growing therapeutic antibody market, it is important to develop analytical strategies to characterize the heterogeneity of a therapeutic product’s primary structure reliably and reproducibly. The major objective of the present study was to determine whether current TD/MD MS technologies and protocols can add value to the more commonly employed bottom-up approaches, such as confirming protein integrity, sequencing variable domains, ruling out artefacts, and revealing modifications and their locations. A panel of three mAbs was selected and centrally provided to twenty laboratories worldwide for the analysis: Sigma mAb standard (SiLuLite), NIST mAb standard, and the therapeutic mAb Herceptin (trastuzumab). A variety of different MS instrument platforms and ion dissociation techniques were employed. Overall, the present study confirms that MD/TD MS strategies are valuable and readily available tools in laboratories worldwide. They provide complementary information to the bottom-up approach and can add unique information, which may be crucial for comprehensive mAb characterization. The current limitations, as well as possible solutions to overcome them, are also outlined. One of the limitations revealed by the results of the present study is that the expert knowledge in both experiment and data analysis is indispensable to practice TD/MD MS, but the number of TD/MD MS experts is still very low.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

A Coupled Deep Learning Model for Estimating Surface NO 2 Levels from Remote Sensing Data: 15-Year Study Over the Contiguous United States

This study proposes a novel two-step deep learning (DL) model for estimating surface NO 2 concentrations using satellite data over the contiguous United States (CONUS) from 2005 to 2019. The first phase of the model uses partial convolutional neural network (PCNN), an advanced DL model that accurately imputes gaps between surface NO 2 stations and creates 5,478 daily-mean NO 2 grids (PCNN-NO 2 ) of the 2005-2019 period over the study area. We then feed the PCNN-NO 2 , along with other predictor variables, into a deep neural network (DNN) to estimate surface NO 2 levels, achieving exceptional performance with a correlation coefficient of 0.975 to 0.978, a mean absolute bias of 0.99 ppb to 1.38 ppb, and a root mean square error of 1.47 ppb to 1.97 ppb. Spatial cross-validation results also indicate strong spatial performance of PCNN-DNN surface NO 2 estimates. In addition to its accurate estimates, the PCNN-DNN model consistently generates estimated NO 2 grids without any missing values, improving the quality of various applications such as emission reduction strategies and public health studies. Between 2005 and 2019, the 5,478 daily estimated NO 2 grids over the CONUS reveal significant reductions in NO 2 levels in fourteen major urban environments: Washington D.C. (-43%), New York (-45%), Los Angeles (-38%), Chicago (-25%), Boston (-43%), Houston (-34%), Dallas (-40%), Philadelphia (-41%), Phoenix (-38%), Detroit (-20%), Denver (-23%), Atlanta (-0.7%), Cincinnati (-38%), and Pittsburgh (-56%). Furthermore, the study shows that the denser urban regions that in-situ stations are installed in, the higher the difference between in-situ observations and regional-mean NO 2 levels.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Breaking the Window of Detection: Using Multi-Scale Solute Tracer Studies to Assess Mass Recovery at the Detection Limit

Stream solute tracers are commonly injected to assess transport and transformation in study reaches, but results are biased toward the shortest and fastest storage locations. While this bias has been understood for decades, the impact of an experimental constraint on our understanding has yet to be considered. Here, we ask how different our understanding of reach- and segment-scale transport would be if our empirical limits were extended. We demonstrate a novel approach to manipulate experimental conditions and observe mass that is stored at timescales beyond the traditional reach-scale window of detection. We are able to explain the fate of an average of 26% of solute tracer mass that would have been considered as “lost” in a traditional study design across our 14 replicates, extending our detection limits to characterize flowpaths that would have been previously unmeasured. We demonstrate how this formerly lost mass leads to predicting lower magnitudes of gross gains and losses in individual reaches, and ultimately show that the network turnover we infer from solute tracers represents an upper limit on actual, expected behavior. Finally, we review the evolution of tracer studies and their interpretation including this approach and provide a proposed future direction to extend empirical studies to not-before-seen timescales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

A Field Guide to Corralling the Chaos: A Conceptual Framework for Using Models to Guide Opportunistic Field Studies of Natural Disturbances

Watersheds regulate biogeochemical processes and provide ecosystem services to human societies, but disturbances can fundamentally alter these processes across space and time. Determining when and where to sample to capture disturbance impacts in watersheds remains a central challenge. Manipulation studies and long-term monitoring are often constrained by scope, and opportunistic studies often lack pre-disturbance data needed to statistically determine disturbance impacts. We identify a persistent knowledge gap: the absence of a clear, transferable framework to guide opportunistic disturbance research where pre-disturbance data collection is not a feasible option. To address this gap, we present a conceptual framework that intentionally integrates modeling and empirical observation in an iterative, stepwise model–experiment workflow. We demonstrate its application through two contrasting case studies: wildfire impacts on headwater streams using a pre-disturbance preparedness approach, and saltwater flooding impacts on coastal forests using an ‘ex-post-facto’ approach. From these applications, we assess strengths, limitations, and the critical role of team science for transferability across disturbance types and study designs. Broadly, this framework offers a scalable path towards more rigorous, timely, and actionable disturbance science that can inform watershed management, hazard risk reduction, and ecosystem resilience.

Coastal Biogeochemistry↗
DOE OSTI2023

Knowledge of lactation amenorrhea method among postpartum women in Ethiopia: a facility-based cross-sectional study

While the importance of knowledge about contraceptives in improving their utilization and thereby reducing the risk of unintended pregnancies is well documented, there are limited studies documented about the Lactational Amenorrhea Method (LAM). Thus, understanding the knowledge of postpartum mothers about LAM is essential for designing tailored interventions. This study assessed the level of knowledge about LAM and its associated factors among postpartum mothers in Ethiopia. A facility-based cross-sectional study was conducted among 3148 randomly selected postpartum participants. The study utilized multistage sampling approach in hospitals located across five regions and one city administration in Ethiopia. Data were collected using face-to-face interviews at discharge. A participant was categorized as having knowledge of LAM if she correctly answered the three LAM criteria: amenorrhea, the first 6 months, and exclusive breast feeding. A binary logistic regression model was used to identify factors associated with knowledge of LAM. Variables with p < 0.25 in the binary logistic regression were included in the multiple logistic regression. Then, associations were described using the adjusted odds ratio (AOR) along with the 95% confidence interval (CI), and statistical significance was declared at p < 0.05. Only four in 10 participants (40.6%; 95% CI 38.9–42.3) had knowledge of LAM. Participants who attended college or above educational level (AOR = 2.1, 95% CI 1.5–2.8), those with parity of two (AOR = 2.3; 95% CI 1.6–3.6) or more than two (AOR = 2.4; 95% CI 1.5–4.0), those who expressed a desire for further fertility (AOR = 1.3; 95% CI 1.1–1.5), individuals who received counselling on LAM (AOR = 3.0; 95% CI 2.6–3.7), and those who gave birth in hospital (AOR = 2.6; 95% CI 1.4–2.6) had higher odds of knowledge about LAM, compared to their counter parts. In contrary, participants resided far away from health facilities had 30% lower odd of knowledge about LAM compared to those resided near the health facilities (AOR = 0.70; 95% CI 0.6–0.8). The proportion of participants who had knowledge of LAM was low. Strengthening counseling about LAM during antenatal care and delivery with due attention to women with limited access to health facilities should be considered for increasing their level of knowledge on LAM.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Universal crossed beam imaging studies of polyatomic reaction dynamics

The marriage between high level quantum calculations and experimental advances in laser technology, quantum state control, and detection techniques have opened the door to the study of molecular collision dynamics at a new level of detail. However, one current challenge lies in adapting these powerful strategies to address questions beyond the scope of the small ground state systems that have largely been the focus of reaction dynamics investigations to-date. For molecules with intermediate or large size (more than 6 atoms), lack of spectroscopic information and spectral congestion limit quantum state preparation, control and detection for experiment, and the large number of degrees of freedom of the system makes accurate quantum dynamics calculations prohibitively expensive. Nevertheless, studies of the chemical dynamics of such systems can reveal novel aspects of reactivity not anticipated based upon the behavior of smaller model systems. This Perspective will highlight applications of soft vacuum ultraviolet photoionization at 157 nm as a universal probe in combination with crossed beams and DC slice velocity map ion imaging to study bimolecular reaction dynamics of molecules of intermediate or large size, illuminated with support of high-level ab initio calculations. In this work, we report on the chemical dynamics of atomic oxygen or chlorine reactions with organic compounds: propanol isomers, alkylamines (N(CH 3 ) 3 and NH(CH 3 ) 2 ), and isobutene ((CH 3 ) 2 CCH 2 ) studied using this approach. The polyatomic radical products from the hydrogen abstraction process have been detected by 157 nm photoionization and their slice ion images embody translational energy and angular information that directly reflect the underlying collision dynamics. Various reaction mechanisms (such as direct abstraction and addition–elimination) along with the involvement of roaming dynamics and novel intersystem crossing pathways are presented. These demonstrate the power of this technique to reveal fundamentally new aspects of reaction dynamics that arise in larger reaction systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A multifrequency study of sub-parsec jets with the Event Horizon Telescope

Context. The 2017 observing campaign of the Event Horizon Telescope (EHT) delivered the first very long baseline interferometry (VLBI) images at the observing frequency of 230 GHz, leading to a number of unique studies on black holes and relativistic jets from active galactic nuclei (AGN). In total, eighteen sources were observed, including the main science targets, Sgr A* and M 87, and various calibrators. Sixteen sources were AGN.Aims. We investigated the morphology of the sixteen AGN in the EHT 2017 data set, focusing on the properties of the VLBI cores: size, flux density, and brightness temperature. We studied their dependence on the observing frequency in order to compare it with the Blandford-Königl (BK) jet model. In particular, we aimed to study the signatures of jet acceleration and magnetic energy conversion.Methods. We modeled the source structure of seven AGN in the EHT 2017 data set using linearly polarized circular Gaussian components (1749+096, 1055+018, BL Lac, J0132–1654, J0006–0623, CTA 102, and 3C 454.3) and collected results for the other nine AGN from dedicated EHT publications, complemented by lower frequency data in the 2–86 GHz range. Combining these data into a multifrequency EHT+ data set, we studied the dependences of the VLBI core component flux density, size, and brightness temperature on the frequency measured in the AGN host frame (and hence on the distance from the central black hole), characterizing them with power law fits. We compared the observations with the BK jet model and estimated the magnetic field strength dependence on the distance from the central black hole.Results. Our observations spanning event horizon to parsec scales indicate a deviation from the standard BK model, particularly in the decrease of the brightness temperature with the observing frequency. Only some of the discrepancies may be alleviated by tweaking the model parameters or the jet collimation profile. Either bulk acceleration of the jet material, energy transfer from the magnetic field to the particles, or both are required to explain the observations. For our sample, we estimate a general radial dependence of the Doppler factor δ ∝ r≤0.5. This interpretation is consistent with a magnetically accelerated sub-parsec jet. We also estimate a steep decrease of the magnetic field strength with radius B ∝ r−3, hinting at jet acceleration or efficient magnetic energy dissipation.Key words: techniques: interferometric / galaxies: active / galaxies: jets / galaxies: nuclei / quasars: general / quasars: supermassive black holes⋆⋆ Deceased.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Excited nucleon spectrum and structure studies with CLAS and CLAS12

The study of the spectrum and structure of excited nucleon states employing the electroproduction of exclusive reactions is an important avenue for exploring the nature of the non-perturbative strong interaction. The CLAS detector in Hall B has provided the dominant part of the available world data on most relevant meson electroproduction channels off the nucleon in the resonance region for Q2 up to 5 GeV2. Analyses of CLAS data for the exclusive channels πN, ηN, and π+π-p on a proton target have provided the only results available on the Q2 evolution of the electro-excitation amplitudes for the transitions from the initial photon-proton to the final N* states in the mass range up to W =1.8 GeV. These electrocouplings allow for exploration of the internal structure of the produced excited nucleon states. This work has made it clear that consistent results from independent analyses of several exclusive channels with different resonance hadronic decay parameters and non-resonant backgrounds but the same N* electro-excitation amplitudes, is essential to have confidence in the extracted results. Starting in early 2018, a program to study the spectrum and structure of N* states in various exclusive electroproduction channels using the new CLAS12 spectrometer commenced. These studies will probe the structure of N* states in the mass range up to W =3 GeV and for Q2 as low as 0.05 GeV2 and as high as 10-12 GeV2, thus providing a means to access N* structure information spanning a broad range of distance scales. Quasi-real photoproduction studies are also planned to search for additional N* states, the so-called hybrid baryons, for which the glue serves as an active structural component. In this talk the N* programs from both CLAS and CLAS12 will be reviewed.

Carman, D. S.↗
DOE OSTI2023

Accelerated kinetic model for global macro stability studies of high-beta fusion reactors

The field reversed configuration (FRC), such as studied in the C-2W experiment at TAE Technologies, is an attractive candidate for realizing a nuclear fusion reactor. In an FRC, kinetic ion effects play the majority role in macroscopic stability, which allows global stability studies to make use of fluid-kinetic hybrid (also referred to as Ohm's law) models wherein ions are treated kinetically while electrons are treated as a fluid. The development and validation of such a hybrid particle-in-cell algorithm in the Exascale Computing Project code WarpX are reported here. Implementation of this model in the WarpX framework benefits from the numerical efficiency of WarpX as well as its scalability on large HPC systems and portability to different architectures. Performance benchmarks of the new algorithm for large, 3-dimensional, full device simulations from the Perlmutter supercomputer are presented. Results of a series of FRC simulations are discussed in which the impact of two-fluid effects on the tilt-mode growth rate was studied. It was observed that, in agreement with previous Hall-MHD studies, two-fluid effects have a stabilizing impact on the tilt mode.

Physics↗
DOE OSTI2024

Palladium at high pressure and high temperature: A combined experimental and theoretical study

Palladium is one of the most important technological materials, yet its phase diagram remains poorly understood. At ambient conditions, its solid phase is face-centered cubic (fcc). However, another solid phase of Pd, body-centered cubic (bcc), was very recently predicted in two independent theoretical studies to occur at high pressures and temperatures. In this work, we report an experimental study on the room-temperature equation of state (EOS) of Pd to a pressure of 80 GPa, as well as a theoretical study on the phase diagram of Pd including both fcc-Pd and bcc-Pd. Our theoretical approach consists in ab initio quantum molecular dynamics (QMD) simulations based on the Z methodology which combines both direct Z method for the simulation of melting curves and inverse Z method for the calculation of solid–solid phase transition boundaries. We obtain the melting curves of both fcc-Pd and bcc-Pd and an equation for the fcc–bcc solid–solid phase transition boundary as well as the thermal EOS of Pd which is in agreement with experimental data and QMD simulations. We uncover the presence of another solid phase of Pd on its phase diagram, namely, random hexagonal close-packed (rhcp), and estimate the location of the rhcp-bcc solid–solid phase transition boundary and the rhcp–fcc–bcc triple point. We also discuss the topological similarity of the phase diagrams of palladium and silver, the neighbor of Pd in the periodic table. We argue that Pd is a reliable standard for shock-compression studies and present the analytic model of its principal Hugoniot in a wide pressure range.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Measurement bias in self-heating x-ray free electron laser experiments from diffraction studies of phase transformation in titanium

X-ray self-heating is a common by-product of X-ray Free Electron Laser (XFEL) techniques that can affect targets, optics, and other irradiated materials. Diagnosis of heating and induced changes in samples may be performed using the x-ray beam itself as a probe. However, the relationship between conditions created by and inferred from x-ray irradiation is unclear and may be highly dependent on the material system under consideration. Here, we report on a simple case study of a titanium foil irradiated, heated, and probed by a MHz XFEL pulse train at 18.1 keV delivered by the European XFEL using measured x-ray diffraction to determine temperature and finite element analysis to interpret the experimental data. We find a complex relationship between apparent temperatures and sample temperature distributions that must be accounted for to adequately interpret the data, including beam averaging effects, multivalued temperatures due to sample phase transitions, and jumps and gaps in the observable temperature near phase transformations. The results have implications for studies employing x-ray probing of systems with large temperature gradients, particularly where these gradients are produced by the beam itself. Finally, this study shows the potential complexity of studying nonlinear sample behavior, such as phase transformations, where biasing effects of temperature gradients can become paramount, precluding clear observation of true transformation conditions.

Crystallography↗
DOE OSTI2025

High-throughput studies of novel magnetic materials in borides

Borides are a versatile material family with various properties for valuable applications. Conventional magnetism, such as ferromagnetism and antiferromagnetism in borides, have been extensively studied. However, research on unconventional magnetism in borides where quantum effects are dominant is scarce. Here, we implement a high-throughput workflow combining first-principles calculations, materials prediction, and magnetic properties calculations to discover novel magnetism and magnetic materials in borides. Successfully applying the workflow, we report three families of novel magnetic borides, including two families of borides exhibiting quantum magnetism. One is a family of dimerized quantum magnets among YCrB 4 -type borides, which provides a rare platform for studying the spin-gap quantum critical point. The other is a family of altermagnets among FeMo2B 2 -type borides, extending the magnetic orderings exhibited by borides beyond conventional ferromagnetism and antiferromagnetism. We also predict a family of magnetic laminate transition metal borides, known as the MAB phases, in the AlFe 2 B 2 -type family, which provide pure-phase or alloying candidates for studying magnetocaloric materials and the associated magnetic transitions. The workflow is expected to be used in further studies of novel magnetism and magnetic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Using personal monitoring data to derive organ doses for medical radiation workers in the Million Person Study—considerations regarding NCRP Commentary no. 30

The study of low dose and low-dose rate exposure is of central importance in understanding the possible range of health effects from prolonged exposures to radiation. The One Million Person Study of Radiation Workers and Veterans (MPS) of low-dose health effects was designed to evaluate radiation risks among healthy American workers and veterans. The MPS is evaluating low-dose and dose-rate effects, intakes of radioactive elements, cancer and non-cancer outcomes, as well as differences in risks between women and men. Medical radiation workers make up a large group of individuals occupationally exposed to low doses of radiation from external x-ray/gamma exposures. For the MPS, about 100 000 United States medical radiation workers have been selected for study. The approach to the complex dosimetry circumstances for such workers over three to four decades of occupation were initially and broadly described in National Council on Radiation Protection and Measurements (NCRP) Report No. 178. NCRP Commentary No. 30 provides more detail and describes an optimum approach for using personal monitoring data to estimate lung and other organ doses applicable to the cohort and provides specific precautions/considerations applicable to the dosimetry of medical radiation worker organ doses for use in epidemiologic studies. The use of protective aprons creates dosimetric complexity. It is recommended that dose values from dosimeters worn over a protective apron be reduced by a factor of 20 for estimating mean organ doses to tissues located in the torso and that 15% of the marrow should be assumed to remain unshielded for exposure scenarios when aprons are worn. Conversion coefficients relating personal dose equivalent, H p (10) in mSv, to mean absorbed doses to organs and tissues, D T in mGy, for females and males for six exposure scenarios have been determined and presented for use in the MPS. This Memorandum summarises several key points in NCRP Commentary No. 30.

Environmental Sciences & Ecology↗