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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Creating high-precision reference gas standards of 85Kr for groundwater age-dating

Absolute gas counting (AGC) was applied to two gas blends of 85Kr in argon-methane (P10) counting gas to establish a high-precision specific activity (Bq/cm3) reference value for characterizing 85Kr detection efficiency for groundwater age dating measurements. The AGC or length-compensated technique has been utilized by the metrology community for decades and is an accepted method for developing radioactive gas standards. The AGC capability at Pacific Northwest National Laboratory (PNNL) uses a set of nine unequal-length proportional counters with precisely-measured internal volumes, and a gas loading system with high-precision pressure and temperature sensors. A series of AGC measurements were collected at multiple pressures to determine the inverse pressure relationship (1/P) for 85Kr and define a wall-effect correction that accounts for events decaying into the detector wall and not depositing sufficient energy in the gas to be detected. In addition to the wall-effect, two additional corrections were evaluated and are discussed in detail. Specifically, the threshold effect which accounts for events deposited below the analysis threshold and a detection efficiency as a function of detector volume effect that was observed during analysis. A robust uncertainty model was developed using the Guide to the expression of Uncertainty in Measurements (GUM) approach. The combination of carefully scrutinized correction factors, precise measurements of pressure, temperature and detector volume, and robust counting statistics resulted in the determination of high-precision specific activity values with 0.50% or less total combined uncertainty for two Kr-in-P10 reference gas standards (KP10) that will enable new groundwater age-dating measurements at PNNL.

Kr-85↗
DOE OSTI2016

Evaluating the effect of sample type on American alligator ( Alligator mississippiensis ) analyte values in a point-of-care blood analyser

The assessment of wildlife health has been enhanced by the ability of point-of-care (POC) blood analysers to provide biochemical analyses of non-domesticated animals in the field. However, environmental limitations (e.g. temperature, atmospheric humidity and rain) and lack of reference values may inhibit researchers from using such a device with certain wildlife species. Evaluating the use of alternative sample types, such as plasma, in a POC device may afford researchers the opportunity to delay sample analysis and the ability to use banked samples. In this study, we examined fresh whole blood, fresh plasma and frozen plasma (sample type) pH, partial pressure of carbon dioxide (PCO 2 ), bicarbonate (HCO 3 ₋), total carbon dioxide (TCO 2 ), base excess (BE), partial pressure of oxygen (PO 2 ), oxygen saturation (sO 2 ) and lactate concentrations in 23 juvenile American alligators (Alligator mississippiensis) using an i-STAT CG4+ cartridge. Our results indicate that sample type had no effect on lactate concentration values (F 2,65 = 0.37, P = 0.963), suggesting that the i-STAT analyser can be used reliably to quantify lactate concentrations in fresh and frozen plasma samples. In contrast, the other seven blood parameters measured by the CG4+ cartridge were significantly affected by sample type. In conclusion, we were able to collect blood samples from all alligators within 2 min of capture to establish preliminary reference ranges for juvenile alligators based on values obtained using fresh whole blood.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Comparison Calculations of Subcritical Limits in ANSI/ANS-8.1 [Slides]

The calculations presented in this paper were performed with ENDF/B-VIII.0 and SCALE 6.3.1 to provide users with perspective on what the current k eff values are for the SCLs listed in ANS-8.1. There are multiple SCLs that exceed the reference value of 0.98. This may indicate that these values need to be adjusted by the WG for the next iteration of the standard.

ENDF↗
DOE OSTI2022

Quantum-cascade-laser-absorption-spectroscopy diagnostic for temperature, pressure, and NO X 2 Π 1/2 at 500 kHz in shock-heated air at elevated pressures

The design, validation, and application of a quantum-cascade-laser-absorption-spectroscopy diagnostic for measuring gas temperature, pressure, and nitric oxide (NO) in high-temperature air are presented. A distributed-feedback quantum-cascade laser (QCL) centered near 1976 c m − <#comment/> 1 was used to scan across two transitions of NO in its ground electronic state ( X 2 Π <#comment/> 1 / 2 ). A measurement rate of 500 kHz was achieved using a single QCL by: (1) performing current modulation through a bias-tee, and (2) targeting closely spaced transitions with a large difference in lower-state energy. The diagnostic was validated in a mixture of 95% argon and 5% NO, which was shock-heated to ≈ <#comment/> 2000 to 3700 K. The average mean percent differences between laser-absorption-spectroscopy (LAS) measurements and predictions from shock-jump relations for temperature, pressure, and NO mole fraction were 3.1%, 4.1%, and 6.5%, respectively. The diagnostic was then applied to characterize shock-heated air at high temperatures (up to ≈ <#comment/> 5500 K ) and high pressures (up to 12 atm) behind either incident or reflected shocks. The LAS measurements were compared to theoretical predictions from shock-jump relations, pressure sensors mounted in the wall of the shock tube, and equilibrium values of the NO mole fraction. The average mean percent differences between LAS measurements and their aforementioned reference values were 3.2%, 10.8%, and 10.4% for temperature, pressure, and NO mole fraction, respectively. Last, a comparison between a measured NO mole fraction time history and a time-stepped homogeneous reactor simulation performed using two different chemical kinetics mechanisms is presented.

Gilvey, Jonathan J. (ORCID:0000000317664383)↗
DOE OSTI2018

The Effect of Pretilt and Twisted Angle on Twisted Nematic Liquid Crystal Filter

The effect of pretilt and twisted angle on twisted nematic liquid crystal filter (TNLCF) is studied theoretically and experimentally in this paper, based on the birefringence and distortion characteristic of twisted nematic liquid crystal, the output performance of TNLCF has been analyzed through numerical simulation firstly, then the corresponding experiment results verify the correctness of the simulation results, which show that the output performance of TNLCF is indeed related to pretilt angle and twisted angle of liquid crystal–with the increasing of the twisted angle the central wavelength of TNLCF will shift to the long wavelength, with the increasing of pretilt angle for the top glass substrate and the decreasing of pretilt angle for the bottom glass substrate the central wavelength of TNLCF will shift to the short wavelength, and if the pretilt angle of the bottom glass substrate is increased and the pretilt angle of the top glass substrate is reduced at the same time in some certain value or otherwise the shift trend of the central wavelength will be not evident. These results will offer an important reference value for the design and application of TNLCF as we believe.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Considerations and Lessons Learned from the Use of Gamma Spectroscopy Systems at FUSRAP Project Sites - 17459

This paper will discuss the application of gamma spectroscopy systems for analysis of environmental media samples for parents and daughter progeny of the Natural Uranium and Thorium Decay Series radionuclides. The concentrations and relative ratios of naturally occurring isotopes are used to confirm the presence of FUSRAP-related wastes and for understanding the associated potential dose and health risks. Focus will be given to lessons learned from the set-up and operation of onsite gamma spectroscopy laboratories used to provide stakeholders with defensible and timely results to support FUSRAP site investigations and remediation including adaptive survey design implementation, physical remediation and waste transport, and confirmatory final status survey activities. This paper focuses on the potential impacts to gamma spectroscopy measurement accuracy from the following: - Bias caused by sample matrix effects as well as use of different library reference values between performance evaluation study providers and testing laboratories; - Use of calibration sources with limited energy ranges, and; - Selection of available alternative isotopic decay reference data for the input of line energies and their intensities. These lessons learned include discussing how inter-laboratory measurement differences from blind performance evaluation samples are affected by the manufacturer's measurement method, including equilibrium assumptions; the isotope decay information source library used by the study provider and participating laboratories; and calibration source geometry/density variances from actual sample conditions. Any of these factors can significantly impact the accuracy of reported results data. Deepening the reader's understanding of the various factors that impact the accuracy, interpretation, and overall usability of gamma spectroscopy results data from laboratories will help ensure defensible decision-making and cost-effective mission implementation within FUSRAP and similar remediation programs. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

High-resolution ion mobility based on traveling wave structures for lossless ion manipulation resolves hidden lipid features

Abstract High-resolution ion mobility (resolving power > 200) coupled with mass spectrometry (MS) is a powerful analytical tool for resolving isobars and isomers in complex samples. High-resolution ion mobility is capable of discerning additional structurally distinct features, which are not observed with conventional resolving power ion mobility (IM, resolving power ~ 50) techniques such as traveling wave IM and drift tube ion mobility (DTIM). DTIM in particular is considered to be the “gold standard” IM technique since collision cross section (CCS) values are directly obtained through a first-principles relationship, whereas traveling wave IM techniques require an additional calibration strategy to determine accurate CCS values. In this study, we aim to evaluate the separation capabilities of a traveling wave ion mobility structures for lossless ion manipulation platform integrated with mass spectrometry analysis (SLIM IM-MS) for both lipid isomer standards and complex lipid samples. A cross-platform investigation of seven subclass-specific lipid extracts examined by both DTIM-MS and SLIM IM-MS showed additional features were observed for all lipid extracts when examined under high resolving power IM conditions, with the number of CCS-aligned features that resolve into additional peaks from DTIM-MS to SLIM IM-MS analysis varying between 5 and 50%, depending on the specific lipid sub-class investigated. Lipid CCS values are obtained from SLIM IM ( TW(SLIM) CCS) through a two-step calibration procedure to align these measurements to within 2% average bias to reference values obtained via DTIM ( DT CCS). A total of 225 lipid features from seven lipid extracts are subsequently identified in the high resolving power IM analysis by a combination of accurate mass-to-charge, CCS, retention time, and linear mobility-mass correlations to curate a high-resolution IM lipid structural atlas. These results emphasize the high isomeric complexity present in lipidomic samples and underscore the need for multiple analytical stages of separation operated at high resolution. Graphical abstract

Reardon, Allison R. (ORCID:0000000165830134)↗
DOE OSTI2016

Environmental exposure to arsenic and chromium in children is associated with kidney injury molecule-1

Environmental hazards from natural or anthropological sources are widespread, especially in the north-central region of Mexico. Children represent a susceptible population due to their unique routes of exposure and special vulnerabilities. In this study we evaluated the association of exposure to environmental kidney toxicants with kidney injury biomarkers in children living in San Luis Potosi (SLP), Mexico. A cross-sectional study was conducted with 83 children (5–12 years of age) residents of Villa de Reyes, SLP. Exposure to arsenic, cadmium, chromium, fluoride and lead was assessed in urine, blood and drinking water samples. Almost all tap and well water samples had levels of arsenic (81.5%) and fluoride (100%) above the permissible levels recommended by the World Health Organization. Mean urine arsenic (45.6 ppb) and chromium (61.7 ppb) were higher than the biological exposure index, a reference value in occupational settings. Using multivariate adjusted models, we found a dose-dependent association between kidney injury molecule-1 (KIM-1) across chromium exposure tertiles [(T1: reference, T2: 467 pg/mL; T3: 615 pg/mL) (p-trend=0.001)]. Chromium upper tertile was also associated with higher urinary miR-200c (500 copies/μl) and miR-423 (189 copies/μL). Arsenic upper tertile was also associated with higher urinary KIM-1 (372 pg/mL). Other kidney injury/functional biomarkers such as serum creatinine, glomerular filtration rate, albuminuria, neutrophil gelatinase-associated lipocalin and miR-21 did not show any association with arsenic, chromium or any of the other toxicants evaluated. We conclude that KIM-1 might serve as a sensitive biomarker to screen children for kidney damage induced by environmental toxic agents. - Highlights: • Children living in Mexico had exceedingly high arsenic and chromium exposure. • Arsenic and chromium exposure was significantly associated with urinary KIM-1. • KIM-1 might serve as a sensitive biomarker to evaluate kidney injury in children.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

The origin of the background radioactive isotope {sup 127}Xe in the sample of Xe enriched in {sup 124}Xe

The results of investigation of {sup 127}Xe radioactive isotope production in the xenon sample enriched in {sup 124}Xe, {sup 126}Xe, {sup 128}Xe are presented. The isotope is supposed to be the source of the background events in the low-background experiment on search for 2K-capture of {sup 124}Xe. In this work we consider two channels of {sup 127}Xe production: the neutron knock-out from {sup 128}Xe nucleus by cosmogenic muons and the neutron capture by {sup 126}Xe nucleus. For the first channel the upper limit of the cross section of {sup 127}Xe production was found to be σ ≤ 0.007 × 10{sup −24} cm{sup 2} at 95% C.L. For the second channel the value obtained for the cross section was found to be equal to σ = (2.74 ± 0.4) × 10{sup −24} cm{sup 2}, which coincides well, within the statistical error, with reference value.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2024

Direct Power Control of Back to Back Modular Multilevel Converter with Advanced Grid Support Functions for Grid Forming Application

Possibility of using back-to-back modular multilevel converter system with a direct power control architecture has been investigated in this paper. The rectifier side is controlled to be in grid following mode whereas the inverter side is controlled in grid forming mode. Both the sides’ local controllers use Lyapunov energy function based architecture to accomplish the objective of active and reactive power control as well as maintaining a fixed user defined voltage over the dc bus on the rectifier side. Therefore, the proposed direct power control architecture has embedded dc bus control architecture to maintain fixed user defined value of the capacitors. Similar architecture is implemented on the inverter side to accomplish either voltage control during grid forming or power control during grid following. Advanced grid support functionalities based on IEEE-1547-2018 is implemented and utilized to generate the reference values for either the rectifier or the inverter sides. The overall system is modeled based on MATLAB/Simulink and PLECS domain and various important case studies to verify the efficacy of the overall system has been presented.

direct power control (DPC)↗
DOE OSTI2018

Multi-approach assessment of the spatial distribution of the specific yield: application to the Crau plain aquifer, France

Spatially distributed values of the specific yield, a fundamental parameter for transient groundwater mass balance calculations, were obtained by means of three independent methods for the Crau plain, France. In contrast to its traditional use to assess recharge based on a given specific yield, the water-table fluctuation (WTF) method, applied using major recharging events, gave a first set of reference values. Then, large infiltration processes recorded by monitored boreholes and caused by major precipitation events were interpreted in terms of specific yield by means of a one-dimensional vertical numerical model solving Richards’ equations within the unsaturated zone. Finally, two gravity field campaigns, at low and high piezometric levels, were carried out to assess the groundwater mass variation and thus alternative specific yield values. The range obtained by the WTF method for this aquifer made of alluvial detrital material was 2.9– 26%, in line with the scarce data available so far. The average spatial value of specific yield by the WTF method (9.1%) is consistent with the aquifer scale value from the hydro-gravimetric approach. In this investigation, an estimate of the hitherto unknown spatial distribution of the specific yield over the Crau plain was obtained using the most reliable method (the WTF method). A groundwater mass balance calculation over the domain using this distribution yielded similar results to an independent quantification based on a stable isotope-mixing model. This agreement reinforces the relevance of such estimates, which can be used to build a more accurate transient hydrogeological model.

58 GEOSCIENCES↗
DOE OSTI2023

Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods

Systems with weakly bound extra electrons impose great challenges to semilocal density functional approximations (DFAs), which suffer from self-interaction errors. Small ammonia clusters are one such example of weakly bound anions where the extra electron is weakly bound. We applied two self-interaction correction (SIC) schemes, viz., the well-known Perdew–Zunger and the recently developed locally scaled SIC (LSIC) with the local spin density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA), and the SCAN meta-GGA functionals to calculate the vertical detachment energies (VDEs) of small ammonia cluster anions (NH3)n–. Our results show that the LSIC significantly reduces the errors in calculations of VDE with LSDA and PBE-GGA functionals leading to better agreement with the reference values calculated with coupled cluster singles and doubles with perturbative triples [CCSD(T)]. Accurate prediction of VDE as an absolute of the highest occupied molecular orbital (HOMO) is challenging for DFAs. Our results show that VDEs estimated from the negative of HOMO eigenvalues with the LSIC-LSDA and Perdew–Zunger SIC-PBE are within 11 meV of the reference CCSD(T) results. Here, the LSIC method performs consistently well for the VDE estimates, from both the total energy differences and the absolute HOMO eigenvalues.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Measuring Rotation and Manure Effects in an Iowa Farm Soil Health Assessment

Core Ideas Farms with known management histories contribute to soil health research. Rotation‐based systems may increase soil organic carbon when combined with appropriate tillage. Inherent soil properties must be considered in soil health assessments. Rotation effects were more noticeable than manure effects on soil health groupings. Data from on‐farm sites with known management histories are needed to quantify soil biological, chemical, and physical properties influencing carbon stocks and soil health. Surface (0–15 cm) and deep core (0–122 cm) soil samples were collected from fields under two rotations in Boone County, IA. The first was a 5‐yr corn [ Zea mays (L.)], soybean [ Glycine max (L.) Merr.], corn, oat [ Avena sativa (L.)], and alfalfa [ Medicago sativa (L.)] rotation to which 0, 18, or 36 Mg ha −1 of a manure/biosolids mixture was applied prior to planting corn. The second was an 8‐yr rotation with 6 yr of mixed grass and legume pasture followed by corn and an oat crop within which the pasture mixture was reestablished. Soil samples were collected evenly across the predominant soil map units (SMUs). Bulk density (BD), soil organic C (SOC), water‐stable aggregates (WSA), microbial biomass carbon (MBC), pH, Mehlich‐3 and diethylenetriaminepentaacetic acid (DTPA) extractable nutrients, electrical conductivity (EC), and nitrogen (total‐, NH 4 –, and NO 3 –N) were measured. Surface SOC data were consistent with Soil Survey values for the various SMUs. Crop rotation effects were more noticeable than manure/biosolid application rate effects. Data from this study were combined with previously published SOC data in Iowa. Results suggest extended rotation systems or those with cover crops may increase SOC 8 ± 4 g kg −1 compared to corn–soybean rotations (33 vs. 25 g kg −1 ). This study provides on‐farm reference values for soil health assessment tools and draws attention to the importance of inherent soil properties for these assessments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Nuclear data uncertainty propagation and modeling uncertainty impact evaluation in neutronics core simulation

Uncertainty analysis is a critical requirement in reactor simulation as it is used to quantify the reliability of best-estimate calculation. A comprehensive uncertainty analysis should characterize all sources of uncertainties in a computationally-feasible and scientifically-defendable manner. Here we employ a well-established reduced order modeling (ROM) based uncertainty quantification methodology to propagate uncertainties throughout neutronic calculations. ROM relies on recent advances in randomized data mining techniques applied to large data streams. In our proposed implementation, the nuclear data uncertainties are first propagated from multi-group level through lattice physics calculation to generate few-group parameter uncertainties, described using a vector of mean values and a covariance matrix. Employing an ROM-based compression of the covariance matrix, the few-group uncertainties are then propagated through downstream core simulation in a computationally efficient manner. This straightforward approach, albeit efficient as compared to brute force forward and/or adjoint-based methods, often employs a number of assumptions that have been unquestioned in the literature of neutronic uncertainty analysis. This manuscript argues that these assumptions could introduce another source of uncertainty referred to as modeling uncertainties, whose magnitude needs to be quantified in tandem with nuclear data uncertainties. Thus, our primary goal is to explore the interactions between these two uncertainty sources in order to assess whether modeling uncertainties have an impact on parameter uncertainties. To explore this endeavor, the impact of a number of modeling assumptions on core attributes uncertainties is quantified. The study employs a CANDU reactor model, with Serpent and NEWT as lattice physics solvers and NESTLE-C as core simulator. The modeling assumptions investigated include those related with the uncertainty propagation method employed, e.g., deterministic vs. stochastic, the few-group energy structure employed to represent the cross-sections, the resonance treatment in lattice physics calculation, the reference values for the cross-section, and the number of samples employed to render ROM compression. Results indicate that some of the modeling assumptions could have a non-negligible impact on the core responses propagated uncertainties, highlighting the need for a more comprehensive approach to combine parameter and modeling uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values

We present that dipole moments are a simple, global measure of the accuracy of the electron density of a polar molecule. Dipole moments also affect the interactions of a molecule with other molecules as well as electric fields. To directly assess the accuracy of modern density functionals for calculating dipole moments, we have developed a database of 200 benchmark dipole moments, using coupled cluster theory through triple excitations, extrapolated to the complete basis set limit. This new database is used to assess the performance of 88 popular or recently developed density functionals. The results suggest that double hybrid functionals perform the best, yielding dipole moments within about 3.6-4.5% regularized RMS error versus the reference values - which is not very different from the 4% regularized RMS error produced by coupled cluster singles and doubles. Many hybrid functionals also perform quite well, generating regularized RMS errors in the 5-6% range. Lastly, some functionals, however, exhibit large outliers, and local functionals in general perform less well than hybrids or double hybrids.

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

Investigation of the effect of local atomic polarization on field-enhanced ion transport in insulating binary oxides: The case of CeO 2

Over the course of more than 70 years, several theoretical models for electric field-enhanced ion diffusion in crystalline insulators have been presented. However, there is no assessment of the validity of these models despite the urge to have a correct description of field-enhanced ion diffusion in several emerging technologies. Herein, an assessment of five models was carried out by computing the field-dependent migration enthalpy ΔH mig (E) for the oxide ion in CeO 2 . The input to these models is the zero-field and zero-temperature migration pathway and/or the activation barrier obtained from an interatomic potential. ΔH mig (E) from these models was compared with reference values obtained from a set of classical molecular-dynamics simulations in the temperature range of 1000 ≤ T ≤ 1600 K and the electric field range of 0 ≤ E ≤ 30 MV/cm. It is revealed that the most successful theoretical models are those that consider local polarization effects induced in the diffusing ion itself and its vicinity. However, all the models did not account for the effect of the electric field and finite temperature on the local polarization, leading to discrepancies between the predicted and the reference ΔH mig (E), particularly at high fields. By comparing results from a rigid-ion potential and a polarizable core-shell potential, it is concluded that an intraionic polarization degree of freedom in the polarizable potential is an important factor in predicting ΔH mig (E), regardless of the field-enhanced diffusion model particularly for low to moderate field. Finally, future more accurate treatments should consider the field- and temperature-dependent interionic and intraionic local polarization effects.

36 MATERIALS SCIENCE↗
DOE OSTI2016

SU-F-P-51: Similarity Analysis of the Linear Accelerator Machines Based On Clinical Simulation

Purpose: To evaluate the clinical rationale for Truebeam and Trilogy Linac machines from Varian Medical System as exchangeable treatment modalities in the same radiation oncology department. Methods: Intensity Modulated Radiotherapy (IMRT) plans for different diseases were selected for this study. These disease sites included brain, head and neck, breast, lung, and prostate. The parameters selected for this study were the energy amount, Monitor Unit (MU); dose coverage of target reflected by prescription isodose volume(PIV); dose spillage described by the volume of 50% isodoseline of the prescription; and dose homogeneities represented by the maximum dose (MaxD) and the minimum dose (MinD) of target volume (TV) and critical structure (CS). Each percentage difference between the values of these parameters formed an element of a matrix, which was called Similarity Comparison Matrix(SCM). The elements of the SCM were then simplified by dimensional conversion algorithm, which was used to determine clinical similarity between two machines through a single value. Results: For the selected clinical cases in this study, the average percentage differences between Trilogy and Truebeam in MU was 0.28% with standard deviation(SD) 0.66%, PIV was 0.23% with SD 0.20%, Volume at 50% prescription dose was 0.31% with SD at 0.78%, MaxD at TV is 0.26% with SD 0.35%, MinD at TV is −0.04% with SD 0.51%, MaxD in CS is −0.53% with SD 0.92%, and MinD in CS 3.31%, with SD at 2.89%. The sum, product, geometric and harmonic mean for the matrix elements were 19.0%, 0.00%, 0.19%, and 0.00%. Conclusion: A method to compare two machines in clinical level was developed and some reference values were calculated for decision-making in clinical practice, and this strategy could be expanded to different clinical applications.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Electronic excitations and spin interactions in chromium trihalides from embedded many-body wavefunctions

Although chromium trihalides are widely regarded as a promising class of two-dimensional magnets for next-generation devices, an accurate description of their electronic structure and magnetic interactions has proven challenging to achieve. Here, we quantify electronic excitations and spin interactions in CrX 3 (X = Cl, Br, I) using embedded many-body wavefunction calculations and fully generalized spin Hamiltonians. We find that the three trihalides feature comparable d-shell excitations, consisting of a high-spin 4 A 2 ($t^3_{2g}$$e^0_g$) ground state lying 1.5–1.7 eV below the first excited state 4 T 2 ($t^2_{2g}$$e^1_g$). CrCl 3 exhibits a single-ion anisotropy A sia = - 0.02 meV, while the Cr spin-3/2 moments are ferromagnetically coupled through bilinear and biquadratic exchange interactions of J 1 = - 0.97 meV and J 2 = - 0.05 meV, respectively. The corresponding values for CrBr 3 and CrI 3 increase to A sia = -0.08 meV and A sia = - 0.12 meV for the single-ion anisotropy, J 1 = -1.21 meV, J 2 = -0.05 meV and J 1 = -1.38 meV, J 2 = -0.06 meV for the exchange couplings, respectively. We find that the overall magnetic anisotropy is defined by the interplay between A sia and A dip due to magnetic dipole–dipole interaction that favors in-plane orientation of magnetic moments in ferromagnetic monolayers and bulk layered magnets. The competition between the two contributions sets CrCl 3 and CrI 3 as the easy-plane (A sia + A dip >0) and easy-axis (A sia + A dip <0) ferromagnets, respectively. The differences between the magnets trace back to the atomic radii of the halogen ligands and the magnitude of spin–orbit coupling. Our findings are in excellent agreement with recent experiments, thus providing reference values for the fundamental interactions in chromium trihalides.

36 MATERIALS SCIENCE↗