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At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Root genetics in the field to understand drought adaptation and carbon sequestration (Final Scientific/Technical Report)

For all crop plants, roots play a critical role in growth. Roots anchor the plants, and are the primary site of nutrient and water uptake. Roots are also the main source of C to soil in the form of root tissues and exudates, and thus greatly influence SOM stocks. To perform these functions, primary roots extend into soil, producing a network of branching roots of characteristic form, known as its root system architecture (RSA). RSA varies among species, and among varieties within a species that are adapted to different environments. Root traits are major targets for the second green revolution because of their potential to improve crop productivity, increase drought tolerance and nutrient acquisition, and increase C capture of soil. Improving the quality of roots in maize will be particularly valuable, since this crop is planted on over 92 million acres annually in the US. The future sustainability of agricultural systems relies on their ability to enhance soil organic matter (SOM) storage and reduce GHG emissions, while maintaining or enhancing productivity. This program had two components, Sensors and Models. For the first component, we designed and built a high-throughput phenotyping platform for root pulling of maize plants. This eliminated the physical labor of manually pulling up plants and reduced the number of personnel required down to one. The standardized pulling mechanism allowed recording force curves during the pulling process, providing additional information. We validated that the maximum force for pulling the root system was well-correlated with the root system mass and provided root crowns for further RSA analysis. These root crowns identified significant correlations with 2D root area and root depth, along with 3D root volume, total root length and number of root tips. We then used this system for field-based studies in maize on the genetics of root system architecture and its relation to nitrogen-use efficiency (NUE), including using lines relevant to the Corteva breeding program. Varieties were also evaluated at Corteva sites in the cornbelt and Danforth farm in Missouri, to establish responses across sites. From these studies we have identified genetic loci associated with root traits and created mutant lines for these loci and correlations of root traits with NUE. For the Models component, we worked to incorporate root and soil characteristics into the MEMS 2.0 soil and ecosystem biogeochemical model. Existing soil C models, such as Century, are unable to represent specific root trait interactions with the soil environment and therefore to accurately forecast the potential C sequestration benefits of root breeding under different climatic and soil type conditions. We have developed the MEMS 2.0 ecosystem biogeochemical model to improve quantification of farm-scale soil carbon and greenhouse gas emissions. The new knowledge and large datasets produced by this project will be used to develop and drive an innovative model capable of forecasting the impacts on soil C stocks and nutrient dynamics. An innovation was to use the empirical data from the field studies (in 1, above) to model genetic variation in nitrogen use efficiencies and soil C input. Our work demonstrated that maize root-derived C rapidly replaces existing soil C and after 3 years of continuous maize, up to 20% of soil organic C in the topsoil (0-15cm) and 3% in the subsoil (15-30cm) was contributed by maize. However, this contribution did not entirely represent a net increase. Root C contribution to soil was affected by maize genetics. We have analyzed soils derived from the CSU field trials for C and N stocks, in the different soil physical fractions represented by the MEMS model, using both physical fractionation with elemental analyses, and Fourier transformed infrared spectroscopy. Data will be used to link crop nitrogen use efficiencies with soil C sequestration and provide data to bridge the field trials with the model development, for verification of model predictions. The project had a number of successful outcomes: we have used the new phenotyping platform to identify new genetic loci that can enhance root phenotypes; we have partnered with multiple maize seed companies phenotype varieties in their breeding programs; we have developed the MEMS model that can help inform industry on the potential for carbon sequestration in the agricultural sector, and which is now available at the CSU Soil Carbon Solutions Center for use.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1993

Ab initio method for calculating total cross sections

A method for calculating total cross sections without formally including nonelastic channels is presented. The idea is to use a one channel T-matrix variational principle with a complex correlation function. The derived T matrix is therefore not unitary. Elastic scattering is calculated from T-parallel-squared, but total scattering is derived from the imaginary part of T using the optical theorem. The method is applied to the spherically symmetric model of electron-hydrogen scattering. No spurious structure arises; results for sigma(el) and sigma(total) are in excellent agreement with calculations of Callaway and Oza (1984). The method has wide potential applicability.

Bhatia, A. K.↗
NASA NTRS1987

Lower-stratospheric/upper-tropospheric exchange processes associated with tropical cyclones as observed by TOMS

Total ozone associated with western Atlantic and Pacific tropical cyclones at various stages of development were analyzed for the purpose of monitoring storm intensity and/or intensity changes. The analysis is based on total ozone measurements from the Nimbus 7 Total Ozone Mapping Spectrometer (TOMS). Since ozone may be considered a passive tracer in the lower stratosphere and the ozone gradients are strongest just above the tropopause, fluctuations of total ozone are due to variations in tropopause height and/or changes in concentration within the column caused by vertical and horizontal advection. In the subtropical northern Pacific during August and September 1981, a negative correlation greater than 0.60 was found between upper-tropospheric geopotential heights near the tropopause level and total ozone. Preliminary results suggest that TOMS can be used to resolve the upper-troposphere structure in and around tropical cyclones and can provide an indication of those processes that help to intensify and maintain these storms.

Rodgers, Edward B.↗
NASA NTRS1983

A total life prediction model for stress concentration sites

Fatigue crack growth tests were performed on center crack panels and radial crack hole samples. The data were reduced and correlated with the elastic parameter-K taking into account finite width and corner crack corrections. The anomalous behavior normally associated with short cracks was not observed. Total life estimates for notches were made by coupling an initiation life estimate with a propagation life estimate.

Hartman, G. A.↗
DOE OSTI2016

Spurious long-range entanglement and replica correlation length

Topological entanglement entropy has been regarded as a smoking-gun signature of topological order in two dimensions, capturing the total quantum dimension of the topological particle content. An extrapolation method on cylinders has been used frequently to measure the topological entanglement entropy. Here in this paper, we show that a class of short-range entangled 2D states, when put on an infinite cylinder of circumference L , exhibits the entanglement Rényi entropy of any integer index α ≥ 2 that obeys S α = a L-γ , where α, γ > 0 . Under the extrapolation method, the subleading term γ would be identified as the topological entanglement entropy, which is spurious. A nonzero γ is always present if the 2D state reduces to a certain symmetry-protected topological 1D state, upon disentangling spins that are far from the entanglement cut. The internal symmetry that stabilizes γ > 0 is not necessarily a symmetry of the 2D state, but should be present after the disentangling reduction. If the symmetry is absent, γ decays exponentially in L with a characteristic length, termed as a replica correlation length, which can be arbitrarily large compared to the two-point correlation length of the 2D state. We propose a simple numerical procedure to measure the replica correlation length through replica correlation functions. We also calculate the replica correlation functions for representative wave functions of Abelian discrete gauge theories and the double semion theory in 2D, to show that they decay abruptly to zero. This supports a conjecture that the replica correlation length being small implies that the subleading term from the extrapolation method determines the total quantum dimension.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

A Meta-Analysis of Stressors from the Total Environment Associated with Children’s General Cognitive Ability

General cognitive ability, often referred to as ‘general intelligence’, comprises a variety of correlated abilities. Childhood general cognitive ability is a well-studied area of research and can be used to predict social outcomes and perceived success. Early life stage (e.g., prenatal, postnatal, toddler) exposures to stressors (i.e., chemical and non-chemical stressors from the total (built, natural, social) environment) can impact the development of childhood cognitive ability. Building from our systematic scoping review (Ruiz et al., 2016), we conducted a meta-analysis to evaluate more than 100 stressors related to cognitive development. Our meta-analysis identified 23 stressors with a significant increase in their likelihood to influence childhood cognitive ability by 10% or more, and 80 stressors were observed to have a statistically significant effect on cognitive ability. Stressors most impactful to cognition during the prenatal period were related to maternal health and the mother’s ability to access information relevant to a healthy pregnancy (e.g., diet, lifestyle). Stressors most impactful to cognition during the early childhood period were dietary nutrients (infancy), quality of social interaction (toddler), and exposure to toxic substances (throughout early childhood). In conducting this analysis, we examined the relative impact of real-world exposures on cognitive development to attempt to understand the inter-relationships between exposures to both chemical and non-chemical stressors and early developmental life stages. Our findings suggest that the stressors observed to be the most influential to childhood cognitive ability are not permanent and can be broadly categorized as activities/behaviors which can be modified to improve childhood cognition. This meta-analysis supports the idea that there are complex relationships between a child’s total environment and early cognitive development.

Nilsen, Frances M. (ORCID:0000000241936951)↗
DOE OSTI2019

Mott gapping in 3 d A B O 3 perovskites without Mott-Hubbard interelectronic repulsion energy U

The existence of band gaps in Mott insulators such as perovskite oxides with partially filled 3d shells has been traditionally explained in terms of strong, dynamic interelectronic repulsion codified by the on-site repulsion energy U in the Hubbard Hamiltonian. The success of the “DFT+U approach” where an empirical on-site potential term U is added to the exchange- and correlation density functional theory (DFT) raised questions on whether U in DFT+U represents interelectronic correlation in the same way as it does in the Hubbard Hamiltonian, and if empiricism in selecting U can be avoided. Here we illustrate that ab initio DFT without any U is able to predict gapping trends and structural symmetry breaking (octahedra rotations, Jahn-Teller modes, bond disproportionation) for all 3dABO 3 perovskites from titanates to nickelates in both spin-ordered and spin-disordered paramagnetic phases. Thus, the mechanism of gap formation due to the Hubbard Hamiltonian dynamic interelectronic correlation is not a requirement in these 3d electron compounds. Here, we describe the paramagnetic phases as a supercell where individual sites can have different local environments thereby allowing DFT to develop finite moments on different sites as long as the total cell has zero moment. We use the recently developed strongly constrained appropriately normed exchange and correlation functional (SCAN) that is sanctioned by the usual single-determinant, mean-field DFT paradigm with static correlations, but has a more precise rendering of self-interaction cancelation. Our results suggest that strong dynamic electronic correlations are not playing a universal role in gapping of 3dABO 3 Mott insulators, and opens the way for future applications of DFT for studying a plethora of complexity effects that depend on the existence of gaps, such as doping, defects, and band alignment in ABO 3 oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A screening model for predicting injection well pressure buildup and plume extent in CO 2 geologic storage projects

We present a new screening model for predicting injection well pressure buildup and CO 2 plume migration for CO 2 geologic sequestration projects. The model requires only limited information and is quite accurate when compared to detailed simulation results. Such models can assist project developers during the early days of project planning (e.g., for 45Q related projects), and also help regulators perform simple checks against detailed numerical models. The screening model consists of two correlations: one for injectivity index in terms of the slope of the CO 2 fractional flow curve, and the second for total storage efficiency within the footprint of plume as a function of gravity number and slope of the CO 2 fractional flow curve. Using these two correlations, as well as a knowledge of some basic reservoir characteristics and estimates of fluid properties from standard correlations, the injection-well pressure buildup and CO 2 plume extent in the formation can be readily estimated. Finally, the new correlations show a good match with the results of the underlying simulations, and also provide good agreement with independent calculations for two example problems.

42 ENGINEERING↗
DOE OSTI2017

Weather, hydroregime, and breeding effort influence juvenile recruitment of anurans: implications for climate change

Amphibians that primarily breed in ephemeral wetlands are especially vulnerable to climate change because they rely on rainfall or temperature to initiate breeding and create suitable hydroregimes (water duration, timing, frequency, depth) for reproductive success. Hydroregime effects on reproductive success are likely to differ among species because of differences in reproductive strategies: the length and timing of breeding period, rate of larval development, and timing of metamorphosis. We applied an information-theoretic approach to 22 consecutive years of continuous amphibian trapping data at eight ephemeral wetlands to test hypotheses regarding environmental (hydroregime, weather) and biological (adult breeding effort) factors affecting juvenile recruitment (JR) by six focal species representing four reproductive strategies. We hypothesized that (1) JR by species with similar reproductive strategies would be influenced by similar variables; (2) JR would be higher for all species when models encompassed the maximum time span of potential tadpole occurrence and development; and (3) JR rates within individual wetlands and breeding cycles would correlate most closely between species with similar breeding strategies. The best model for all focal species (except Scaphiopus holbrookii) encompassed the maximum time span and indicated that ≥1 hydroregime variable, total precipitation, or both were important drivers of reproductive success; average air temperature was not. Continuous hydroperiod through peak juvenile emigration was an important predictor of JR for species with prolonged breeding periods, slow larval development, and a “fixed” late spring start date for juvenile emigration (regardless of when oviposition occurred, or cohort age; Lithobates capito , Lithobates sphenocephalus ), but not for species with rapid larval development and continual emigration as cohorts complete metamorphosis ( Anaxyrus terrestris, Anaxyrus quercicus, Gastrophryne carolinensis, S. holbrookii ). Total rainfall was positively associated with recruitment for most species; depth characteristics affected species differently. Annual JR was positively correlated among species with similar reproductive strategies. Our results indicate that weather and hydroregime characteristics interact with reproductive strategies that differ among amphibian species and influence reproductive plasticity, opportunity, and success. In conclusion, effects of altered weather patterns associated with climate change on amphibian reproductive success may correspond more closely among species having similar reproductive strategies, with critical implications for population trends and assemblages.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1984

Determination of monthly mean humidity in the atmospheric surface layer over oceans from satellite data

A simple statistical technique is described to determine monthly mean marine surface-layer humidity, which is essential in the specification of surface latent heat flux, from total water vapor in the atmospheric column measured by space-borne sensors. Good correlation between the two quantities was found in examining the humidity soundings from radiosonde reports of mid-ocean island stations and weather ships. The relation agrees with that obtained from satellite (Seasat) data and ship reports averaged over 2 deg areas and a 92-day period in the North Atlantic and in the tropical Pacific. The results demonstrate that, by using a local regression in the tropical Pacific, total water vapor can be used to determine monthly mean surface layer humidity to an accuracy of 0.4 g/kg. With a global regression, determination to an accuracy of 0.8 g/kg is possible. These accuracies correspond to approximately 10 to 20 W/sq m in the determination of latent heat flux with the bulk parameterization method, provided that other required parameters are known.

Liu, W. T.↗
NASA NTRS2022

A Multi-omics Longitudinal Study of the Murine Retinal Response to Chronic Low-dose Irradiation and Simulated Microgravity

The space environment includes unique hazards like radiation and microgravity which can adversely affect biological systems. We assessed a multi-omics NASA GeneLab dataset where mice were hindlimb unloaded and/or gamma irradiated for 21 days followed by retinal analysis at 7 days, 1 month or 4 months post-exposure. We compared time-matched epigenomic and transcriptomic retinal profiles resulting in a total of 4,178 differentially methylated loci or regions, and 457 differentially expressed genes. Highest correlation in methylation difference was seen across different conditions at the same time point. Nucleotide metabolism biological processes were enriched in all groups with activation at 1 month and suppression at 7 days and 4 months. Genes and processes related to Notch and Wnt signaling showed alterations 4 months post-exposure. A total of 23 genes showed significant changes in methylation and expression compared to unexposed controls, including genes involved in retinal function and inflammatory response. This multi-omics analysis interrogates the epigenomic and transcriptomic impacts of radiation and hindlimb unloading on the retina in isolation and in combination and highlights important molecular mechanisms at different post-exposure stages.

Prachi Kothiyal↗
DOE OSTI2022

Insights into Controls of Mineralogy and Pore Structure on the Density of Methane Adsorption Phase in Shales under Supercritical Conditions

With gradually increasing enhancing population and industrialization, exploitation of shale gas is enhancing in the world to satisfy the growing demand for energy worldwide. To exploit shale gas efficiently, accurate assessment of shale gas in place (GIP) is necessary for determining production strategies. Unlike free and dissolved gas, adsorbed gas contributes to the shale GIP up to 85% due to the well-developed surface area and micropores. Measured excess adsorption of methane (up to over 95% of subsurface shale gas) is often corrected to absolute adsorption to obtain the actual amount of adsorption under supercritical (or geological) conditions. During the correction, adsorption phase density (APD) is critical. However, the APD of subsurface shale gas and the effects of shale properties (e.g., mineralogy and pore structure) on APD remain poorly understood. A series of high-pressure methane adsorption isotherms (HPMAI) on Caney Shales were collected and analyzed in conjunction with other United States and Chinese shales from the literature at 35–125 °C and up to 15 MPa. Here, a three-layer Ono–Kondo (OK3) model is utilized to derive the temperature- and pressure-dependent APD coupling low-pressure nitrogen adsorption isotherms (LPNAI) and HPMAI. X-ray diffraction and organic geochemistry are combined to reveal the mineralogy. Brunauer–Emmett–Teller, Barrett–Joyner–Halenda, and Horvath–Kawazoe analyses via LPNAI are used to investigate the pore structures. Results show that APD increases with organic matter (OM) proxied by total organic carbon and decreases with clay minerals and the sum of quartz and feldspar. OM dramatically contributes to the APD as multiple-layer adsorption exists, and the APD for OM could be 1.4–8.5 times that for clay minerals. Other inorganic minerals contribute less to APD. The properties and constitution of the surface area instead of the volume fraction contribute to the APD in shales. APD does not show an obvious correlation with micropore volume, likely related to the ratio of micropore volume to the total pore volume. Here, we provide a significant and comprehensive study of petrological factors that impact the APD of subsurface shale gas, which will improve the estimation of supercritical adsorption and shale GIP under reservoir conditions. Also, the findings in this work can provide applications for subsurface carbon dioxide adsorption and storage.

58 GEOSCIENCES↗
NASA NTRS1978

Effect of wall temperature on a supersonic turbulent boundary layer

Measurement of mean flow profiles in a fully developed Mach 3 turbulent boundary layer with negligible pressure gradient is reported. Data were acquired at several streamwise locations for wall-to-total temperature ratios of 0.94, 0.71, and 0.54. The results demonstrate that the velocity defect formulation of the law-of-the-wake, which successfully correlates compressible, adiabatic boundary layers, is also valid for nonadiabatic flows. It is also shown that for adiabatic walls, the linear Crocco relation between total temperature and velocity does not provide a valid test of the nature of the boundary-layer flow for practical cases where the Prandtl number departs from unity. Finally, the turbulent shear stress, mixing length, and eddy viscosity were extracted from the 'time-averaged' conservation equations using the measured mean flow profiles and found to be insensitive to wall temperature. In particular, the latter properties are in good agreement with earlier compressible, adiabatic correlations of turbulent transport properties.

Laderman, A. J.↗
DOE OSTI2020

Low-Energy Electron Elastic Total Cross Sections for Ho, Er, Tm, Yb, Lu, and Hf Atoms

The robust Regge-pole methodology wherein is fully embedded the essential electron-electron correlation effects and the vital core polarization interaction has been used to explore negative ion formation in the large lanthanide Ho, Er, Tm, Yb, Lu, and Hf atoms through the electron elastic total cross sections (TCSs) calculations. These TCSs are characterized generally by dramatically sharp resonances manifesting ground, metastable, and excited negative ion formation during the collisions, Ramsauer-Townsend minima, and shape resonances. The novelty and generality of the Regge-pole approach is in the extraction of the negative ion binding energies (BEs) of complex heavy systems from the calculated electron TCSs. The extracted anionic BEs from the ground state TCSs for Ho, Er, Tm, Yb, Lu, and Hf atoms are 3.51 eV, 3.53 eV, 3.36 eV, 3.49 eV, 4.09 eV and 1.68 eV, respectively. The TCSs are presented and the extracted from the ground; metastable and excited anionic states BEs are compared with the available measured and/or calculated electron affinities. We conclude with a remark on the existing inconsistencies in the meaning of the electron affinity among the various measurements and/or calculations in the investigated atoms and make a recommendation to resolve the ambiguity.

Felfli, Zineb↗
DOE OSTI2023

The Dark Energy Survey Year 3 high-redshift sample: selection, characterization, and analysis of galaxy clustering

ABSTRACT The fiducial cosmological analyses of imaging surveys like DES typically probe the Universe at redshifts z < 1. We present the selection and characterization of high-redshift galaxy samples using DES Year 3 data, and the analysis of their galaxy clustering measurements. In particular, we use galaxies that are fainter than those used in the previous DES Year 3 analyses and a Bayesian redshift scheme to define three tomographic bins with mean redshifts around z ∼ 0.9, 1.2, and 1.5, which extend the redshift coverage of the fiducial DES Year 3 analysis. These samples contain a total of about 9 million galaxies, and their galaxy density is more than 2 times higher than those in the DES Year 3 fiducial case. We characterize the redshift uncertainties of the samples, including the usage of various spectroscopic and high-quality redshift samples, and we develop a machine-learning method to correct for correlations between galaxy density and survey observing conditions. The analysis of galaxy clustering measurements, with a total signal to noise S/N ∼ 70 after scale cuts, yields robust cosmological constraints on a combination of the fraction of matter in the Universe Ωm and the Hubble parameter h, $\Omega _m h = 0.195^{+0.023}_{-0.018}$, and 2–3 per cent measurements of the amplitude of the galaxy clustering signals, probing galaxy bias and the amplitude of matter fluctuations, bσ8. A companion paper (in preparation) will present the cross-correlations of these high-z samples with cosmic microwave background lensing from Planck and South Pole Telescope, and the cosmological analysis of those measurements in combination with the galaxy clustering presented in this work.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2019

The Cognition and Fine Motor Skills Test Batteries: Normative Data and Interdependencies

Space mission success and safety relies upon astronaut functional state. Since spaceflight stressors affect cognitive processing and fine motor skills, NASA requires that measures of performance of these things remain within clinically accepted values (NASA STD 3001). NASA is in the process of developing two test batteries for the assessment of crew cognitive and fine motor skills before, during and after spaceflight. Toward that goal, the current project collected normative scores in 91 “astronaut-like” military and civilian pilots. The Cognition Test Battery (CTB) contains ten sub-tests that measure a range of cognitive abilities. For five of the ten CTB sub-tests, we propose scores to improve the battery’s sensitivity. Among the ten sub-tests, response times were more highly correlated than accuracy scores. Principle component analysis of the correlations revealed that the first response time factor could explain over 40% of the total variance and appeared to represent the tendency of observers to try to respond more quickly. The first accuracy factor (explaining only 20%) gave a high weight to the higher level cognitive sub-tests and a negative weight to tasks associated with motor and lower level cognitive processing. The Fine Motor Skills (FMS) test battery contains four sub-tests (Tracking, Pointing, Tracing, Rotating) performed on an Apple iPad tablet computer. Principle component analysis on the sub-test response time correlations revealed that the first two factors accounted for ~80% of the variance in performance. The first component captured overall speed on all four of the sub-tests. The second factor separated the sub-tasks into two groups (Drag-Point vs Trace-Rotate). Previous work found the first group response times correlated with that of a standard peg board task, while those of the other group did not. Correlations were computed between the first FMS factor and the response time and accuracy scores from each CTB sub-task. Performing fine motor behaviors rapidly was significantly correlated with the ability to perform many of the CTB sub-tests rapidly. This ability cannot be simple motor speed since scores on the Psychomotor Vigilance Test (PVT) subtask did not correlate with the ability to perform the other tasks rapidly. Speed on fine motor skills correlated significantly with accuracy on the short-term-memory sub-test. We hypothesize that eye movements, which can be regarded as a fine motor skill, may explain this relationship.

cognition↗
DOE OSTI2021

Effect of tectonic processes on biosphere–geosphere feedbacks across a convergent margin

The subsurface is among Earth’s largest biomes, but the extent to which microbial communities vary across tectonic plate boundaries or interact with subduction-scale geological processes remains unknown. Here we compare bacterial community composition with deep-subsurface geochemistry from 21 hot springs across the Costa Rican convergent margin. We find that cation and anion compositions of the springs reflect the dip angle and position of the underlying tectonic structure and also correlate with the bacterial community. Co-occurring microbial cliques related to cultured chemolithoautotrophs that use the reverse tricarboxylic acid cycle (rTCA) as well as abundances of metagenomic rTCA genes correlate with concentrations of slab-volatilized carbon. This, combined with carbon isotope evidence, suggests that fixation of slab-derived CO2 into biomass may support a chemolithoautotrophy-based subsurface ecosystem. We calculate that this forearc subsurface biosphere could sequester 1.4 × 10 9 to 1.4 × 10 10 mol of carbon per year, which would decrease estimates of the total carbon delivered to the mantle by 2 to 22%. Furthermore, based on the observed correlations, we suggest that distribution and composition of the subsurface bacterial community are probably affected by deep tectonic processes across the Costa Rican convergent margin and that, by sequestering carbon volatilized during subduction, these chemolithoautotrophic communities could in turn impact the geosphere.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

BaCu 2 SiS 4 : A New Member of the A II B I 2 M IV Q 4 Chalcogenide Family with a Chiral Crystal Structure

Abstract Noncentrosymmetric ternary and quaternary chalcogenides are studied as promising nonlinear optical (NLO) materials in the mid‐infrared region. Here, we report the synthesis of a new material BaCu 2 SiS 4 in the A II B I 2 M IV Q 4 family ( A =divalent metal; B =monovalent metal; M =tetrel, Q =chalcogen), and discuss its crystal structure, thermal stability, optical behavior, and electronic structure. BaCu 2 SiS 4 crystallizes in the noncentrosymmetric chiral space group P 3 2 21 with lattice parameters a =6.1440(3) Å, c =15.3542(8) Å, V =501.95(6) Å 3 , Z =3. The structure features helical channels formed by corner‐sharing [CuS 4 ] and [SiS 4 ] tetrahedral units. Synthesis was carried out in a molten salt flux, as opposed to a traditional solid‐state route from elements, to minimize the formation of a competing ternary phase, Ba 2 SiS 4 . BaCu 2 SiS 4 is a semiconductor with an experimentally‐determined direct bandgap of ~2.2 eV. The material exhibits second harmonic generation (SHG) activity, confirming the noncentrosymmetric nature of the structure. Analysis of reported A II B I 2 M IV Q 4 crystal structures pointed out a correlation among potential structure types and the radii of the constituent elements. Total energy calculations were carried out to explore the relative stability of several reported crystal structures in this family of compounds.

Sarkar, Arka↗