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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The nature and origins of decametre-scale porosity in Ordovician carbonate rocks, Halahatang oilfield, Tarim Basin, China

At >7 km depths in the Tarim Basin, hydrocarbon reservoirs in Ordovician rocks of the Yijianfang Formation contain large cavities ( c . 10 m or more), vugs, fractures and porous fault rocks. Although some Yijianfang Formation outcrops contain shallow (formed near surface) palaeokarst features, cores from the Halahatang oilfield lack penetrative palaeokarst evidence. Outcrop palaeokarst cavities and opening-mode fractures are mostly mineral filled but some show evidence of secondary dissolution and fault rocks are locally highly ( c . 30%) porous. Cores contain textural evidence of repeated formation of dissolution cavities and subsequent filling by cement. Calcite isotopic analyses indicate depths between c . 220 and 2000 m. Correlation of core and image logs shows abundant cement-filled vugs associated with decametre-scale fractured zones with open cavities that host hydrocarbons. A Sm–Nd isochron age of 400 ± 37 Ma for fracture-filling fluorite indicates that cavities in core formed and were partially cemented prior to the Carboniferous, predating Permian oil emplacement. Repeated creation and filling of vugs, timing constraints and the association of vugs with large cavities suggest dissolution related to fractures and faults. In the current high-strain-rate regime, corroborated by velocity gradient tensor analysis of global positioning system (GPS) data, rapid horizontal extension could promote connection of porous and/or solution-enlarged fault rock, fractures and cavities. Supplementary material: Stable isotopic analyses and the velocity gradient tensor and principal direction and magnitude calculation are available at https://doi.org/10.6084/m9.figshare.c.4946046 Thematic collection: This article is part of the The Geology of Fractured Reservoirs collection available at: https://www.lyellcollection.org/cc/the-geology-of-fractured-reservoirs

Geology↗
DOE OSTI2013

The magnetic structure of Co(NCNH)₂ as determined by (spin-polarized) neutron diffraction

The magnetic structure of Co(NCNH)₂ has been studied by neutron diffraction data below 10 K using the SPODI and DNS instruments at FRM II, Munich. There is an intensity change in the (1 1 0) and (0 2 0) reflections around 4 K, to be attributed to the onset of a magnetic ordering of the Co²⁺ spins. Four different spin orientations have been evaluated on the basis of Rietveld refinements, comprising antiferromagnetic as well as ferromagnetic ordering along all three crystallographic axes. Both residual values and supplementary susceptibility measurements evidence that only a ferromagnetic ordering with all Co²⁺ spins parallel to the c axis is a suitable description of the low-temperature magnetic ground state of Co(NCNH)₂. The deviation of the magnetic moment derived by the Rietveld refinement from the expectancy value may be explained either by an incomplete saturation of the moment at temperatures slightly below the Curie temperature or by a small Jahn–Teller distortion. - Graphical abstract: The magnetic ground state of Co(NCNH)₂ has been clarified by (spin-polarized) neutron diffraction data at low temperatures. Intensity changes below 4 K arise due to the onset of ferromagnetic ordering of the Co²⁺ spins parallel to the c axis, corroborated by various (magnetic) Rietveld refinements. Highlights: • Powderous Co(NCNH)₂ has been subjected to (spin-polarized) neutron diffraction. • Magnetic susceptibility data of Co(NCNH)₂ have been collected. • Below 4 K, the magnetic moments align ferromagnetically with all Co²⁺ spins parallel to the c axis. • The magnetic susceptibility data yield an effective magnetic moment of 4.68 and a Weiss constant of -13(2) K. • The ferromagnetic Rietveld refinement leads to a magnetic moment of 2.6 which is close to the expectancy value of 3.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2015

Wilson Corners SWMU 001 2014 Annual Long Term Monitoring Report Kennedy Space Center, Florida

This document presents the findings of the 2014 Long Term Monitoring (LTM) that was completed at the Wilson Corners site, located at the National Aeronautics and Space Administration (NASA) John F. Kennedy Space Center (KSC), Florida. The goals of the 2014 annual LTM event were to evaluate the groundwater flow direction and gradient and to monitor the vertical and downgradient horizontal extent of the volatile organic compounds (VOCs) in groundwater at the site. The LTM activities consisted of an annual groundwater sampling event in December 2014, which included the collection of water levels from the LTM wells. During the annual groundwater sampling event, depth to groundwater was measured and VOC samples were collected using passive diffusion bags (PDBs) from 30 monitoring wells. In addition to the LTM sampling, additional assessment sampling was performed at the site using low-flow techniques based on previous LTM results and assessment activities. Assessment of monitoring well MW0052DD was performed by collecting VOC samples using low-flow techniques before and after purging 100 gallons from the well. Monitoring well MW0064 was sampled to supplement shallow VOC data north of Hot Spot 2 and east of Hot Spot 4. Monitoring well MW0089 was sampled due to its proximity to MW0090. MW0090 is screened in a deeper interval and had an unexpected detection of trichloroethene (TCE) during the 2013 LTM, which was corroborated during the March 2014 verification sampling. Monitoring well MW0130 was sampled to provide additional VOC data beneath the semi-confining clay layer in the Hot Spot 2 area.

Monitoring↗
DOE OSTI2022

Thermodynamic properties of nodal superconductors close to a magnetic quantum critical point

In this work we study thermodynamic manifestations of the quantum criticality in multiband unconventional superconductors. As a guiding example we consider the scenario of magnetic quantum critical point in the model that captures superconductivity coexistence with the spin-density wave. We show that in situations when the superconducting order parameter has incidental nodes at isolated points, quantum magnetic fluctuations lead to the renormalization of the relative 𝑇-linear slope of the London penetration depth. This leads to the nonmonotonic dependence of the penetration depth as a function of doping and the concomitant peak structure across the quantum critical point. In addition, we determine contribution of magnetic fluctuations to the specific heat at the onset of the coexistence phase. Furthermore, our theoretical analysis is corroborated by making a comparison of our results with the recent experimental data from the low-temperature thermodynamic measurements at optimal composition in BaFe 2 (As 1-x P x ) 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2019

The dynamic conformational landscape of the protein methyltransferase SETD8

Elucidating the conformational heterogeneity of proteins is essential for understanding protein function and developing exogenous ligands. With the rapid development of experimental and computational methods, it is of great interest to integrate these approaches to illuminate the conformational landscapes of target proteins. SETD8 is a protein lysine methyltransferase (PKMT), which functions in vivo via the methylation of histone and nonhistone targets. Utilizing covalent inhibitors and depleting native ligands to trap hidden conformational states, we obtained diverse X-ray structures of SETD8. These structures were used to seed distributed atomistic molecular dynamics simulations that generated a total of six milliseconds of trajectory data. Markov state models, built via an automated machine learning approach and corroborated experimentally, reveal how slow conformational motions and conformational states are relevant to catalysis. These findings provide molecular insight on enzymatic catalysis and allosteric mechanisms of a PKMT via its detailed conformational landscape.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2014

Use of 2d-video Disdrometer to Derive Mean Density-size and Ze-SR Relations: Four Snow Cases from the Light Precipitation Validation Experiment

The application of the 2D-video disdrometer to measure fall speed and snow size distribution and to derive liquid equivalent snow rate, mean density-size and reflectivity-snow rate power law is described. Inversion of the methodology proposed by Böhm provides the pathway to use measured fall speed, area ratio and '3D' size measurement to estimate the mass of each particle. Four snow cases from the Light Precipitation Validation Experiment are analyzed with supporting data from other instruments such as Precipitation Occurrence Sensor System (POSS), Snow Video Imager (SVI), a network of seven snow gauges and three scanning C9 band radars. The radar-based snow accumulations using the 2DVD-derived Ze-SR relation are in good agreement with a network of seven snow gauges and outperform the accumulations derived from a climatological Ze-SR relation used by the Finnish Meteorological Institute (FMI). The normalized bias between radar-derived and gauge accumulation is reduced from 96% when using the fixed FMI relation to 28% when using the Ze-SR relations based on 2DVD data. The normalized standard error is also reduced significantly from 66% to 31%. For two of the days with widely different coefficients of the Ze-SR power law, the reflectivity structure showed significant differences in spatial variability. Liquid water path estimates from radiometric data also showed significant differences between the two cases. Examination of SVI particle images at the measurement site corroborated these differences in terms of unrimed versus rimed snow particles. The findings reported herein support the application of Böhm's methodology for deriving the mean density-size and Ze-SR power laws using data from 2D-video disdrometer.

radar↗
DOE OSTI2019

Kaon Photoproduction and the Λ Decay Parameter α –

The weak decay parameter $\alpha_-$ of the $\Lambda$ is an important quantity for the extraction of polarization observables in various experiments. Moreover, in combination with $\alpha_+$ from $\bar\Lambda$ decay it provides a measure for matter-antimatter asymmetry. The weak decay parameter also affects the decay parameters of the $\Xi$ and $\Omega$ baryons and, in general, any quantity in which the polarization of the $\Lambda$ is relevant. The recently reported value by the BESIII collaboration of $0.750(9)(4)$ is significantly larger than the previous PDG value of $0.642(13)$ that had been accepted and used for over 40 years. In this work we make an independent estimate of $\alpha_-$, using an extensive set of polarization data measured in kaon photoproduction in the baryon resonance region and constraints set by spin algebra. The obtained value is 0.721(6)(5). The result is corroborated by multiple statistical tests as well as a modern phenomenological model, showing that our new value yields the best description of the data in question. Furthermore, our analysis supports the new BESIII finding that $\alpha_-$ is significantly larger than the previous PDG value. Any experimental quantity relying on the value of $\alpha_-$ should therefore be re-considered.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Machine-to-machine variability of roughness and corrosion in additively manufactured 316L stainless steel

Numerous studies on the corrosion response of metal AM have been conducted. Nonetheless, the specimens being tested are commonly ground or polished to remove the outer as-built surface. If metal AM is truly going to be employed as a transformative technology that can produce complex shapes that do not require traditional machining, then the material needs to be evaluated in the as-built state. The reality is that AM alloys have shown significant inconsistencies regarding as-built surface texture, topology, and residual stress. One metric that has shown significant unpredictability in the literature is the susceptibility to localized corrosion of typically passive alloys, such as stainless steel (SS). There are a large number of studies that have attempted to understand the corrosion response of metal AM materials, but these studies are typically performed on materials that have been printed on a single machine and often mechanically polished to a smooth finish. This study compares the corrosion response of as-built AM, laser-beam powder bed fusion (LB-PBF), 316L SS parts that have been fabricated on five different machines. The majority of this work focused on understanding the susceptibility to localized corrosion of AM metals with respect to machine-dependent variables, namely surface roughness, and build angle. Surface roughness data was collected using scanning white light triangulation, laser scanning confocal microscopy, and coherence scanning interferometry. The results show that there is significant variability (p two-tail < 0.05) in the susceptibility to local corrosion initiation of LB-PBF 316L SS samples built on different machines. Surface oxides were probed with electron dispersive spectroscopy and revealed that variations in local corrosion susceptibility likely arise from differences in the stability of the passive film caused by chemical segregation, unique microstructure, and tortuous roughness features at the as-built surfaces. The variability of roughness and corrosion properties from test samples printed on different machines was corroborated by property measurements performed at five different testing sites, proving reproducibility of the data. Most importantly, this study shows that if the as-built surface layer is removed through grinding or electropolishing the machine-to-machine variation observed in the corrosion susceptibility is reduced.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Probing Molecular Packing of Amorphous Pharmaceutical Solids Using X-ray Atomic Pair Distribution Function and Solid-State NMR

The structural investigation of amorphous pharmaceuticals is of paramount importance in comprehending their physicochemical stability. However, it has remained a relatively underexplored realm primarily due to the limited availability of high-resolution analytical tools. Here in this study, we utilized the combined power of X-ray pair distribution functions (PDFs) and solid-state nuclear magnetic resonance (ssNMR) techniques to probe the molecular packing of amorphous posaconazole and its amorphous solid dispersion at the molecular level. Leveraging synchrotron X-ray PDF data and employing the empirical potential structure refinement (EPSR) methodology, we unraveled the existence of a rigid conformation and discerned short-range intermolecular C–F contacts within amorphous posaconazole. Encouragingly, our ssNMR 19 F– 13 C distance measurements offered corroborative evidence supporting these findings. Furthermore, employing principal component analysis on the X-ray PDF and ssNMR data sets enabled us to gain invaluable insights into the chemical nature of the intermolecular interactions governing the drug–polymer interplay. These outcomes not only furnish crucial structural insights facilitating the comprehension of the underlying mechanisms governing the physicochemical stability but also underscore the efficacy of synergistically harnessing X-ray PDF and ssNMR techniques, complemented by robust modeling strategies, to achieve a high-resolution exploration of amorphous structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Real-Time Distribution System State Estimation with Asynchronous Measurements

We report state estimation is a fundamental task in power systems. Although distribution systems are increasingly equipped with sensing devices and smart meters, measurements are typically reported at different rates and asynchronously; these aspects pose severe strains on workhorse state estimation algorithms, which are designed to process batches of data collected in a synchronous manner from all the measurement units. In this paper, we develop a novel state estimation algorithm to continuously update the estimate of the state based on measurements received in an asynchronous manner from measurement units. The synthesis of the algorithm hinges on a proximal-point type method, implemented in an online fashion, and capable of processing measurements received sequentially from sensors. A performance analysis is presented by providing bounds on the estimation error in terms of the mean and variance that hold at each iteration and asymptotically. The scheme is also compared with a more traditional Weighted Least Squares estimator that compensates for the lack of measurement data by using, as pseudo measurements, the measurement retrieved during a certain time window. Numerical simulations on the IEEE 37-bus feeder corroborate the analytical findings.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2018

An integrated phenology modelling framework in r

Abstract Phenology is a first‐order control on productivity and mediates the biophysical environment by altering albedo, surface roughness length and evapotranspiration. Accurate and transparent modelling of vegetation phenology is therefore key in understanding feedbacks between the biosphere and the climate system. Here, we present the phenor r package and modelling framework. The framework leverages measurements of vegetation phenology from four common phenology observation datasets, the PhenoCam network, the USA National Phenology Network ( USA ‐ NPN ), the Pan European Phenology Project ( PEP 725), MODIS phenology ( MCD 12Q2) combined with (global) retrospective and projected climate data. We show an example analysis, using the phenor modelling framework, which quickly and easily compares 20 included spring phenology models for three plant functional types. An analysis of model skill using the root mean squared ( RMSE ) error shows little or no difference regardless of model structure, corroborating previous studies. We argue that addressing this issue will require novel model development combined with easy data assimilation as facilitated by our framework. In conclusion, we hope the phenor phenology modelling framework in the r language and environment for statistical computing will facilitate reproducibility and community driven phenology model development, in order to increase their overall predictive power, and leverage an ever growing number of phenology data products.

Hufkens, Koen↗
NASA NTRS2022

Global Hydrogen Abundances on the Lunar Surface

A global map of bulk hydrogen abundances on the Moon is presented. This map was generated using data from the Lunar Prospector Neutron Spectrometer. This map required corrections for variations due to rare-earth elements, and was calibrated to Apollo sample hydrogen abundances. Since neutron-derived measurements sample hydrogen content to a depth of tens of cm, these results provide complementary insights to those provided by studies using spectral reflectance data, which sample depths of order μm. Comparison of these abundances to Apollo sample values suggest that the samples reflect actual hydrogen content on the lunar surface, not dominantly from non-lunar contamination. The average lunar hydrogen abundance is 47 ppm with a systematic uncertainty of ∼10 ppm. This is consistent with bulk hydrogen from solar wind emplacement. A bulk hydrogen enhancement (50–68 ppm) has been identified at the Moon's largest pyroclastic deposit (Aristarchus Plateau), which corroborates prior observations that hydrogen and/or water plays a role in lunar magmatic events. Global data show a correlation between hydrogen and evolved materials rich in incompatible trace elements (i.e., KREEP type rocks), with a hydrogen excess of 14–36 ppm in these materials. Based on this hydrogen enhancement, we estimate a lower-limit water abundance within urKREEP materials (i.e., the final ∼2% of the lunar magma ocean) of 320–820 ppm H2O. This observation implies that water played a role in the original magma-ocean formation and solidification with a lower-limit water content in the original lunar magma ocean of 7–16 ppm or higher.

David J. Lawrence↗
DOE OSTI2018

Dynamic imaging of metastable reaction pathways in lithiated cobalt oxide electrodes

Understanding how lithium-ion batteries function down to the atomic level during charge and discharge cycling can provide valuable guidance to optimize structure-property relationships and to design and understand new electrode materials. Lithium insertion and reactions with the electrodes during charge and discharge cycling can occur via metastable structures with complex ordering and related non-equilibrium phenomena. Remarkably, these processes remain still poorly understood despite their significance in the operation of lithium battery systems in critical technologies. In this communication, we present the dynamics of lithium insertion into Co3O4 and the evolution of metastable phases as probed by in-situ transmission electron microscopy, in concert with first principles density functional theory calculations. We show that the initial lithium intercalation reaction occurs with the formation of several metastable and intermediate phases, followed by a sequence of conversion reactions that perturb and expand the cubic-close-packed oxygen array, ultimately generating an end-product of finely dispersed cobalt metal clusters within a Li2O matrix. The calculated non-equilibrium lithiation pathways corroborate with the experimental lithiation voltages, and explain the significant hysteresis that occurs during electrochemical cycling. The data provide new insights into the complexity of solid state lithium electrochemistry in metal oxides that are relevant to advancing lithium battery technology.

conversion reaction electrode↗
DOE OSTI2017

Cyanobacterial carbon metabolism: Fluxome plasticity and oxygen dependence: Cyanobacterial Carbon Metabolism

Synechocystis sp. strain PCC 6803 has been widely used as a photo-biorefinery chassis. Based on its genome annotation, this species contains a complete TCA cycle, an Embden-Meyerhof-Parnas pathway (EMPP), an oxidative pentose phosphate pathway (OPPP), and an Entner–Doudoroff pathway (EDP). To evaluate how Synechocystis 6803 catabolizes glucose under heterotrophic conditions, we performed 13 C metabolic flux analysis, metabolite pool size analysis, gene knockouts, and heterologous expressions. The results revealed a cyclic mode of flux through the OPPP. Small, but non-zero, fluxes were observed through the TCA cycle and the malic shunt. Independent knockouts of 6-phosphogluconate dehydrogenase (gnd) and malic enzyme (me) corroborated these results, as neither mutant could grow under dark heterotrophic conditions. Our data also indicate that Synechocystis 6803 metabolism relies upon oxidative phosphorylation to generate ATP from NADPH under dark or insufficient light conditions. The pool sizes of intermediates in the TCA cycle, particularly acetyl-CoA, were found to be several fold lower in Synechocystis 6803 (compared to E. coli metabolite pool sizes), while its sugar phosphate intermediates were several-fold higher. Moreover, negligible flux was detected through the native, or heterologous, EDP in the wild type or Δgnd strains under heterotrophic conditions. Comparing photoautotrophic, photomixotrophic, and heterotrophic conditions, the Calvin cycle, OPPP, and EMPP in Synechocystis 6803 possess the ability to regulate their fluxes under various growth conditions (plastic), whereas its TCA cycle always maintains at low levels (rigid). This work also demonstrates how genetic profiles do not always reflect actual metabolic flux through native or heterologous pathways. Biotechnol. Bioeng. 2017;114: 1593–1602. © 2017 Wiley Periodicals, Inc.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Identification of preferred multimodal ligand‐binding regions on IgG1 F C using nuclear magnetic resonance and molecular dynamics simulations

Abstract In this study, the binding of multimodal chromatographic ligands to the IgG1 F C domain were studied using nuclear magnetic resonance and molecular dynamics simulations. Nuclear magnetic resonance experiments carried out with chromatographic ligands and a perdeuterated 15 N‐labeled F C domain indicated that while single‐mode ion exchange ligands interacted very weakly throughout the F C surface, multimodal ligands containing negatively charged and aromatic moieties interacted with specific clusters of residues with relatively high affinity, forming distinct binding regions on the F C . The multimodal ligand‐binding sites on the F C were concentrated in the hinge region and near the interface of the C H 2 and C H 3 domains. Furthermore, the multimodal binding sites were primarily composed of positively charged, polar, and aliphatic residues in these regions, with histidine residues exhibiting some of the strongest binding affinities with the multimodal ligand. Interestingly, comparison of protein surface property data with ligand interaction sites indicated that the patch analysis on F C corroborated molecular‐level binding information obtained from the nuclear magnetic resonance experiments. Finally, molecular dynamics simulation results were shown to be qualitatively consistent with the nuclear magnetic resonance results and to provide further insights into the binding mechanisms. An important contribution to multimodal ligand‐F C binding in these preferred regions was shown to be electrostatic interactions and π–π stacking of surface‐exposed histidines with the ligands. This combined biophysical and simulation approach has provided a deeper molecular‐level understanding of multimodal ligand–F C interactions and sets the stage for future analyses of even more complex biotherapeutics.

Gudhka, Ronak B.↗
DOE OSTI2018

Cancer epidemiology update, following the 2011 IARC evaluation of radiofrequency electromagnetic fields (Monograph 102)

Highlights: • Increased risk of brain, vestibular nerve and salivary gland tumors are associated with mobile phone use. • Nine studies (2011–2017) report increased risk of brain cancer from mobile phone use. • Four case-control studies (3 in 2013, 1 in 2014) report increased risk of vestibular nerve tumors. • Concern for other cancers: breast (male & female), testis, leukemia, and thyroid. • Based on the evidence reviewed it is our opinion that IARC's current categorization of RFR as a possible human carcinogen (Group 2B) should be upgraded to Carcinogenic to Humans (Group 1). Epidemiology studies (case-control, cohort, time trend and case studies) published since the International Agency for Research on Cancer (IARC) 2011 categorization of radiofrequency radiation (RFR) from mobile phones and other wireless devices as a possible human carcinogen (Group 2B) are reviewed and summarized. Glioma is an important human cancer found to be associated with RFR in 9 case-control studies conducted in Sweden and France, as well as in some other countries. Increasing glioma incidence trends have been reported in the UK and other countries. Non-malignant endpoints linked include acoustic neuroma (vestibular Schwannoma) and meningioma. Because they allow more detailed consideration of exposure, case-control studies can be superior to cohort studies or other methods in evaluating potential risks for brain cancer. When considered with recent animal experimental evidence, the recent epidemiological studies strengthen and support the conclusion that RFR should be categorized as carcinogenic to humans (IARC Group 1). Opportunistic epidemiological studies are proposed that can be carried out through cross-sectional analyses of high, medium, and low mobile phone users with respect to hearing, vision, memory, reaction time, and other indicators that can easily be assessed through standardized computer-based tests. As exposure data are not uniformly available, billing records should be used whenever available to corroborate reported exposures.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2014

Combinations of Radiation Therapy and Immunotherapy for Melanoma: A Review of Clinical Outcomes

Radiation therapy has long played a role in the management of melanoma. Recent advances have also demonstrated the efficacy of immunotherapy in the treatment of melanoma. Preclinical data suggest a biologic interaction between radiation therapy and immunotherapy. Several clinical studies corroborate these findings. This review will summarize the outcomes of studies reporting on patients with melanoma treated with a combination of radiation therapy and immunotherapy. Vaccine therapies often use irradiated melanoma cells, and may be enhanced by radiation therapy. The cytokines interferon-α and interleukin-2 have been combined with radiation therapy in several small studies, with some evidence suggesting increased toxicity and/or efficacy. Ipilimumab, a monoclonal antibody which blocks cytotoxic T-lymphocyte antigen-4, has been combined with radiation therapy in several notable case studies and series. Finally, pilot studies of adoptive cell transfer have suggested that radiation therapy may improve the efficacy of treatment. The review will demonstrate that the combination of radiation therapy and immunotherapy has been reported in several notable case studies, series and clinical trials. These clinical results suggest interaction and the need for further study.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

Structural investigations on Co{sub 3-x}Mn{sub x}TeO{sub 6}; (0 < x ≤ 2); High temperature ferromagnetism and enhanced low temperature anti-ferromagnetism

In the quest of materials with high temperature ferromagnetism and low temperature anti-ferromagnetism, we prepare Co{sub 3-x}Mn{sub x}TeO{sub 6}; (0 < x ≤ 2) solid solutions. Room temperature structural investigations on these solid solutions as a function of Mn concentration using Synchrotron X-ray diffraction (SXRD) and X-ray absorption near edge structure measurements in corroboration with magnetism are presented. Phase diagram obtained from Rietveld Refinement on SXRD data as a function of Mn concentration indicates doping disproportionate mixing of both monoclinic (C2/c) and rhombohedral (R 3{sup ¯}) structure for x < 0.5, while only R 3{sup ¯} structure for x ≥ 0.5. Further, it shows increase in both lattice parameters as well as average transition metal-oxygen (Co/Mn-O) bond lengths for x ≥ 0.5. Co and Mn K-edge XANES spectra reveal that both Co and Mn are in mixed oxidation state, Co{sup 2+}/Mn{sup 2+} and Co{sup 3+}/Mn{sup 3+}. Relative ratios of Co{sup 3+}/Co{sup 2+} and Mn{sup 3+}/Mn{sup 2+} obtained using Linear combination fit decrease with increasing x (for x ≥ 0.5). These structural and spectroscopic evidences are used to provide possible interpretation of the observed paramagnetic to ferromagnetic transition at around 185 K followed by an enhanced antiferromagnetic transition ∼45 K for x = 0.5.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗