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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Stochastic-Strength-Based Damage Simulation Tool for Ceramic Matrix and Polymer Matrix Composite Structures

Stochastic-based, discrete-event progressive damage simulations of ceramic-matrix composite and polymer matrix composite material structures have been enabled through the development of a unique multiscale modeling tool. This effort involves coupling three independently developed software programs: (1) the Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC), (2) the Ceramics Analysis and Reliability Evaluation of Structures Life Prediction Program (CARES/ Life), and (3) the Abaqus finite element analysis (FEA) program. MAC/GMC contributes multiscale modeling capabilities and micromechanics relations to determine stresses and deformations at the microscale of the composite material repeating unit cell (RUC). CARES/Life contributes statistical multiaxial failure criteria that can be applied to the individual brittle-material constituents of the RUC. Abaqus is used at the global scale to model the overall composite structure. An Abaqus user-defined material (UMAT) interface, referred to here as "FEAMAC/CARES," was developed that enables MAC/GMC and CARES/Life to operate seamlessly with the Abaqus FEA code. For each FEAMAC/CARES simulation trial, the stochastic nature of brittle material strength results in random, discrete damage events, which incrementally progress and lead to ultimate structural failure. This report describes the FEAMAC/CARES methodology and discusses examples that illustrate the performance of the tool. A comprehensive example problem, simulating the progressive damage of laminated ceramic matrix composites under various off-axis loading conditions and including a double notched tensile specimen geometry, is described in a separate report.

composite structures↗
NASA NTRSDate not supplied

Adaptative Site Management for a 115 Acre Chlorinated Solvent Plume with Two Separate Source Areas at Kennedy Space Center, Florida

Background/Objectives. During Resource Conservation and Recovery Act (RCRA) Facility Investigation (RFI) activities, Geosyntec delineated a chlorinated volatile organic compound (CVOC) plume at the National Aeronautics and Space Administration’s (NASA’s) Vehicle Assembly Building (VAB) area located at KSC, Florida. The RFI activities identified an approximate 115-acre dissolved plume (primarily vinyl chloride) and a trichloroethene (TCE) source area in an active aerospace complex that is surrounded by sensitive wetland/waterbodies. Due to the size of the impacted area, the Corrective Measure Design included a multi-component strategy: (i) address the source area via bioremediation; (ii) protect sensitive wetlands from impacted groundwater discharge via biosparging; and (iii) Long Term Monitoring (LTM) of the remaining dissolved plume. After the Corrective Measures implementation (CMI), NASA and Geosyntec worked with Florida Department of Environmental Protection (FDEP) to implement an adaptive site management for the complex, 115-acre site outside of the traditional RCRA process. The adaptive site management approach relied on performing supplemental assessments and implementing Interim Measures (IMs) to further assess and implement remedies over time while working within site and budget constraints, with an overall goal of achieving enough mass reduction to transition the entire site to LTM and eventually achieve site closure. Approach/Activities. After the biosparge barrier was operational and bioremediation within the source area (referred to as Hot Spot 1) achieved the Corrective Action Objective (CAO), supplemental assessment of the area between Hot Spot 1 and the biosparge barrier was performed. The conceptual site model was updated using the supplemental assessment results and an air sparge system IM was designed to treat an approximate 1.2 acre area (referred to as Hot Spot 2). After installation of the air sparge system, supplemental assessment within the remainder of the 115-acre dissolved plume was performed and a second TCE source area was identified. The TCE source area and associated areas with elevated CVOC concentrations (referred to as Hot Spot 3) were delineated and a bioremediation IM was implemented. Also, the downgradient impacts from Hot Spot 3 were adjacent to a sensitive waterbody, and negotiations with the FDEP allowed the area to be monitored using LTM. Results/Lessons Learned. The performance of supplemental assessment activities and implementation of remedial alternatives as IMs allowed NASA to successfully address groundwater impacts over time, while working within the FDEP regulatory framework. The implementation of the CMI and multiple IMs has achieved the following goals: (i) the biosparge barrier has mitigated the potential discharge of impacted groundwater to an adjacent wetland; (ii) enhanced bioremediation within Hot Spot 1 achieved the CAO within 2 years and transitioned the area into LTM; (iii) operation of an air sparge system within Hot Spot 2 removed TCE as a constituent of concern and contributed to a reduction (approximately 43%) in the impacted groundwater area outside the air sparge treatment area (plume collapse); and (iv) bioremediation within Hot Spot 3 removed approximately 80% of the CVOC mass and contributed to a reduction (approximately 47%) in the impacted groundwater area outside the bioremediation IM treatment area. Overall, the adaptive approach is protecting the sensitive water bodies surrounding the complex site and reducing the area of impacted groundwater, which is moving the entire site towards LTM.

Rebecca C Daprato↗
DOE OSTI2020

Ultimate Bifacial Showdown: 75kW Field Results

This work presents one year results for a side-by-side comparison of 5 different bifacial technologies, deployed in a 75-kW single-axis tracked field at Golden, CO. Four PERC (multi and mono) and 1 Silicon Heterojunction manufacturers are represented. Reference strings of equivalent monofacial PV modules are also installed for a direct technology comparison and calculation of bifacial gain. Analysis indicates performance within expectation, with a cumulative model mean error within +/- 2% for both bifacial and monofacial models and cumulative bifacial energy gain between 6-9%. High accuracy string-level DC monitoring and module-level measurements are also presented, showing effects of snow and edge effects in the order of +/- 3% for non-uniform irradiance across the row. Data from a custom-module to measure shading loss from the torque-tube is installed, showing up to 6% irradiance non-uniformity for the month of January.

bifacial field validation↗
DOE OSTI2022

ARM data-oriented metrics and diagnostics package for climate model evaluation (ARM-DIAGS-V3) version 3

A Python-based metrics and diagnostics package is currently being developed by the ARM Infrastructure Team at Lawrence Livermore National Laboratory to facilitate the use of long-term high frequency measurements from the ARM program in evaluating the regional climate simulation of clouds, radiation, precipitation, and aerosols. This metrics and diagnostics package computes climatological means of targeted climate model simulation and generates tables and plots for comparing the model simulation with ARM observational data. The CMIP model data sets are also included in the package to enable model inter-comparison as demonstrated in Zhang et al. (2018) and Zhang et al. (2020). The mean of the CMIP model can be served as a reference for individual models. Basic performance metrics are computed to measure the accuracy of mean state and variability of climate models. The evaluated physical quantities include cloud fraction, temperature, relative humidity, cloud liquid water path, total column water vapor, precipitation, sensible and latent heat fluxes, aerosol optical depth, and radiative fluxes, with plan to extend to more fields, such as the evaluation of model simulated aerosol physicochemical properties and cloud microphysics properties. Process-oriented diagnostics focusing on aerosol, cloud, and precipitation-related phenomena are also being developed for the evaluation and development of specific model physical parameterizations. In addition to the Southern Great Plains (SGP), North Slope of Alaska (NSA) and Tropical Western Pacific (TWP) atmospheric observatories in the ARMDIAGS version 2.0, the version 3.0 package have extended to the data collected at the ARM Eastern North Atlantic (ENA) atmospheric observatory and the Observation and Modeling of the Green Ocean Amazon (GOAMAZON) field campaign. The metrics and diagnostics package are currently built upon standard Python libraries and additional Python packages developed by DOE (CDAT). The ARM metrics and diagnostic package is available publicly with the hope that it can serve as an easy entry point for climate modelers to compare their models with ARM data. In this report, we first provide an overview of major metrics in section 2. The input data, which constitutes the core content of the metrics and diagnostics package, is summarized in section 3. A user's guide documenting the workflow/structure of the version 3.0 codes and including step-by-step instruction for running the package is described in section 4.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1985

Annual and Semiannual Cycles Based on the Middle Atmosphere Reference Model

The SCR/PMR monthly temperature mean values were Fourier analysed at each latitude and pressure level to obtain the annual mean and the amplitude and phase of the annual and semiannual cycles. The phase is the month of the maximum, such that 1 = January 1, 1.5 = January 16, 2 = February 1, etc. Some very marked hemispheric differences noted are: (1) at 80 N there is a maximum amplitude of the annual cycle of 26 K at 2.5 mb, the corresponding maximum at 80 S is much stronger (35 K) and at a lower altitude (11 mb); (2) the semiannual amplitudes show the well known maximum over the tropics in the upper stratosphere, but also maxima at high latitudes; and (3) the annual mean shows a minimum at 50 S, 1 mb, and a corresponding weaker minimum at 60 N. In general, the hemispheres are remarkably similar and six months out of phase above about 0.3 mb (56 km). The two hemispheres are significantly different especially in winter after allowing for a six month shift. Changes rom summer to winter are so large by comparison that the annual cycles appear to be very similar.

Barnett, J. J.↗
DOE OSTI2017

Astrometric Calibration and Performance of the Dark Energy Camera

We characterize the ability of the Dark Energy Camera (DECam) to perform relative astrometry across its 500 Mpix, 3 $deg^2$ science field of view, and across 4 years of operation. This is done using internal comparisons of $~ 4 x 10^7$ measurements of high-S/N stellar images obtained in repeat visits to fields of moderate stellar density, with the telescope dithered to move the sources around the array. An empirical astrometric model includes terms for: optical distortions; stray electric fields in the CCD detectors; chromatic terms in the instrumental and atmospheric optics; shifts in CCD relative positions of up to $\approx 10 \mu m$ when the DECam temperature cycles; and low-order distortions to each exposure from changes in atmospheric refraction and telescope alignment. Errors in this astrometric model are dominated by stochastic variations with typical amplitudes of 10-30 mas (in a 30 s exposure) and $5^{\prime}-10^{\prime}$ arcmin coherence length, plausibly attributed to Kolmogorov-spectrum atmospheric turbulence. The size of these atmospheric distortions is not closely related to the seeing. Given an astrometric reference catalog at density $\approx 0.7$ $arcmin^{-2}$, e.g. from Gaia, the typical atmospheric distortions can be interpolated to $\approx$ 7 mas RMS accuracy (for 30 s exposures) with $1^{\prime}$ arcmin coherence length for residual errors. Remaining detectable error contributors are 2-4 mas RMS from unmodelled stray electric fields in the devices, and another 2-4 mas RMS from focal plane shifts between camera thermal cycles. Thus the astrometric solution for a single DECam exposure is accurate to 3-6 mas ( $\approx$ 0.02 pixels, or $\approx$ 300 nm) on the focal plane, plus the stochastic atmospheric distortion.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

A Generic Modeling and Development Approach for WECC Composite Load Model

The composite load model (CLM) proposed by Western Electricity Coordinating Council (WECC) gains increasing traction in the industry, particularly in North America. At the same time, it is recognized that further improvements in the structure, initialization and aggregation methods are needed. However, lack of an open implementation of WECC CLM becomes a roadblock for many researchers to work on improving it. This paper presents the first open reference implementation of WECC CLM. Individual load components and the CLM are first developed and tested in Matlab, then translated to the high performance computing (HPC), parallel simulation platform GridPACK. Main contributions of the paper include: 1) presenting some important yet undocumented details of modeling and initializing the CLM, particularly for a parallel simulation platform like GridPACK; 2) implementation details of the load components such as the single-phase air conditioner motor; 3) implementing the CLM in a modular and extensible manner. The implementation has been tested at both the component as well as system levels and bench-marked against commercial simulation programs.

Huang, Qiuhua↗
DOE OSTI2015

Nitrogen-modified nano-titania: True phase composition, microstructure and visible-light induced photocatalytic NO{sub x} abatement

Titanium dioxide (TiO{sub 2}) is a popular photocatalyst used for many environmental and anti-pollution applications, but it normally operates under UV light, exploiting ∼5% of the solar spectrum. Nitrification of titania to form N-doped TiO{sub 2} has been explored as a way to increase its photocatalytic activity under visible light, and anionic doping is a promising method to enable TiO{sub 2} to harvest visible-light by changing its photo-absorption properties. In this paper, we explore the insertion of nitrogen into the TiO{sub 2} lattice using our green sol–gel nanosynthesis method, used to create 10 nm TiO{sub 2} NPs. Two parallel routes were studied to produce nitrogen-modified TiO{sub 2} nanoparticles (NPs), using HNO{sub 3}+NH{sub 3} (acid-precipitated base-peptised) and NH{sub 4}OH (totally base catalysed) as nitrogen sources. These NPs were thermally treated between 450 and 800 °C. Their true phase composition (crystalline and amorphous phases), as well as their micro-/nanostructure (crystalline domain shape, size and size distribution, edge and screw dislocation density) was fully characterised through advanced X-ray methods (Rietveld-reference intensity ratio, RIR, and whole powder pattern modelling, WPPM). As pollutants, nitrogen oxides (NO{sub x}) are of particular concern for human health, so the photocatalytic activity of the NPs was assessed by monitoring NO{sub x} abatement, using both solar and white-light (indoor artificial lighting), simulating outdoor and indoor environments, respectively. Results showed that the onset of the anatase-to-rutile phase transformation (ART) occurred at temperatures above 450 °C, and NPs heated to 450 °C possessed excellent photocatalytic activity (PCA) under visible white-light (indoor artificial lighting), with a PCA double than that of the standard P25 TiO{sub 2} NPs. However, higher thermal treatment temperatures were found to be detrimental for visible-light photocatalytic activity, due to the effects of four simultaneous occurrences: (i) loss of OH groups and water adsorbed on the photocatalyst surface; (ii) growth of crystalline domain sizes with decrease in specific surface area; (iii) onset and progress of the ART; (iv) the increasing instability of the nitrogen in the titania lattice. - Graphical abstract: Nitrogen modified TiO{sub 2} synthesised via a green aqueous sol–gel method showed to degrade nitrogen oxides (NO{sub x}) under visible white-light (indoor artificial lighting), with a photocatalytic activity double than that of the standard P25 TiO{sub 2} NPs. - Highlights: • N–TiO{sub 2} synthesised via a green aqueous sol–gel method. • Advanced X-ray methods used to detect both crystalline and amorphous contents. • Microstructure fully addressed via XRPD and whole powder pattern modelling. • Photocatalytic NO{sub x} removal assessed using both solar and visible-light lamps.

36 MATERIALS SCIENCE↗
DOE OSTI2016

WE-H-207A-05: Spatial Co-Localization of F-18 NaF Vs. F-18 FDG Defined Disease Volumes

Purpose: Both [F-18]NaF and [F-18]FDG show promise for quantitative PET/CT assessment in metastatic prostate cancer to bone. Broad agreement between the tracers has been shown but voxel-wise correspondence has not been explored in depth. This study evaluates the spatial co-localization of [F-18]NaF PET and [F-18]FDG PET in bone lesions. Methods: Seventy-three lesion contours were identified in six patients receiving dynamic NaF PET/CT and FDG PET/CT scans two hours apart using identical fields-of-view. Tracer uptake (SUV) reflecting 60 minutes post-injection was modeled from kinetic parameters. Lesions were segmented by a physician separately on NaF PET and FDG PET. PET images were rigidly aligned using skeletal references on CT images. Lesion size, degree of overlap, voxel-wise tracer uptake values (SUV), and CT density distributions were compared using Dice coefficient, Positive Predictive Value (PPV), and Spearman rank correlation tests. Results: Across all patients, 42 lesions were identified on NaF PET (median 1.4 cm{sup 3}, range <1–204 cm{sup 3}) compared to 31 using FDG PET (median 1.8 cm{sup 3}, range <1–244 cm{sup 3}). Spatial cooccurrence was found in 25 lesion pairs. Lesions on NaF PET had PPV of 0.91 and on FDG a PPV of 0.65. Overall, NaF-defined lesions were 47% (±24%) larger by volume with moderate overlap to FDG, resulting in mean Dice coefficient of 34% (±22%). In areas of overlap, voxel-wise correlation of NaF and FDG SUV was moderate (ρ=0.56). Expanding to regions of non-spatial overlap, voxels contained in FDG-only contours were almost exclusively low HU (median 118), compared to dense regions of NaF-only voxels (median 250). In sclerotic sub-volumes (HU > 300) NaF-defined contours encompassed 83% of total FDG volume. Conclusion: Moderate voxel-wise correlation of FDG and NaF PET/CT uptake was observed. Spatial discrepancies in FDG and NaF PET/CT imaging of boney metastases could be influenced by poor sensitivity of FDG PET/CT in sclerotic regions. Funded by Prostate Cancer Foundation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Machine Learning Downscaling of SoilMERGE in the United States Southern Great Plains

SoilMERGE (SMERGE) is a root-zone soil moisture (RZSM) product that covers the entire continental United States and spans 1978 to 2019. Machine learning techniques, Random Forest (RF), eXtreme Gradient Boosting (XGBoost), and Gradient Boost (GBoost) downscaled SMERGE to spatial resolutions straddling the field scale domain (100 to 3000 m). Study area was northern Oklahoma and southern Kansas. The coarse resolution of SMERGE (0.125 degree) limits this product’s utility. To validate downscaled results in situ data from four sources were used that included: United States Department of Energy Atmospheric Radiation Measurement (ARM) observatory, United States Climate Reference Network (USCRN), Soil Climate Analysis Network (SCAN), and Soil moisture Sensing Controller and oPtimal Estimator (SoilSCAPE). In addition, RZSM retrievals from NASA’s Airborne Microwave Observatory of Subcanopy and Surface (AirMOSS) campaign provided a nearly spatially continuous comparison. Three periods were examined: era 1 (2016 to 2019), era 2 (2012 to 2015), and era 3 (2003 to 2007). During eras 1 and 2, RF outperformed XGBoost and GBoost, whereas during era 3 no model dominated. Performance was better during eras 1 and 2 as opposed to the pre-L band era 3. Improvements across all eras, regions, and models realized from downscaling included an increase in correlation from 0.03 to 0.42 and a decrease in ub RMSE from -0.0005 to -0.0118 m 3 /m 3 . This study demonstrates the feasibility of SMERGE downscaling opening the prospect for the development of a long-term RZSM dataset at a more desirable field-scale resolution with the potential to support diverse hydrometeorological and agricultural applications.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1976

Improvements in navigation resulting from the use of dual spacecraft radiometric data

If two spacecraft lying along similar geocentric lines-of-sight are simultaneously tracked by two nearby ground stations (dual spacecraft two-station tracking), navigational capabilities may be substantially improved. A thorough accuracy analysis study of dual spacecraft tracking using simulated tracking data based on the trajectories of Viking and Mariner Jupiter-Saturn '77(MJS '77) missions has been carried out. Results of the study reveal the following advantages: (1) cancellation of platform parameter and transmission media modelling errors in short arc solutions, (2) accurate encounter guidance for the trailing spacecraft, (3) reduction of total tracking time requirements, and (4) rapid determination of the orbit following a maneuver on either spacecraft. It is shown that dual spacecraft data types can improve navigational capabilities by a factor of 5 to 10, under the conditions of small angular separation (not exceeding 3 degrees) of the two spacecraft and well determined trajectory of the reference spacecraft. The research to carry out and the data to obtain before the new technique can be used in interplanetary navigation are pointed out.

Chao, C. C.↗
NASA NTRS1978

Effect of leading-edge contour and vertical-tail configuration on the low-speed stability characteristics of a supersonic transport model having a highly-swept arrow wing

A low-speed investigation was made on a highly-swept arrow-wing model to determine the effect of wing leading-edge contour and vertical-tail configuration on the aerodynamic characteristics in pitch and sideslip. The investigation was made with the trailing-edge flaps deflected over a range of angles of attack from 8 deg to 32 deg. The tests were made at a Mach number of 0.13, which corresponds to a Reynolds number of about 3,000,000 based on the wing reference chord.

Lockwood, V. E.↗
NASA NTRS1985

Heat balance of the ionosphere - Implications for the International Reference Ionosphere

Theoretical considerations can be helpful tools in modeling ionospheric parameters in regions and for times where not enough experimental data are available. This study asks whether results of heat balance calculations should be introduced to supplement the data base for the International Reference Ionosphere. The present status of the theoretical understanding is discussed and the influence of the following unresolved or neglected times are examined: (1) electron heating rate, (2) electron cooling by fine structure excitation of atomic oxygen, and (3) height-dependent Coulomb Logarithm. The ambiguity introduced by these terms leads to up to 30 percent uncertainty in the electron temperature of the lower ionosphere. The electron temperature in the upper ionosphere is largely determined by heat conduction from above and depends critically on the conditions assumed at the boundary between ionosphere and plasmasphere.

Bilitza, D.↗
NASA NTRS1987

The multichannel astrometric photometer and atmospheric limitations in the measurement of relative positions

The operational Multichannel Astrometric Photometer (MAP) now in use in the Allegheny Observatory astrometric program is the culmination of a decade of design and development effort. A detailed description of the system and its related software is followed by analysis of data acquired in four stellar regions. The study indicates an accuracy (in the sense of conformity to the best model), per night, for stars of the eighth magnitude or brighter, of 0.003 arcsec or better. These data points each have approximately twice the precision of the annual normal points obtained in our photographic program. Accuracy is shown to depend on: (1) the photon-count rate of the target star (it follows that the number of photons from the reference frame is also in important factor), (2) the duration of the observation, (3) the angular size of the reference frame, and (4) the quality of the astronomical seeing. Since (4) and, to a lesser extent, (1) involve the atmospheric characteristics at the time of observation, the probable performance at more favorable sites is discussed briefly.

Gatewood, George D.↗
NASA NTRS1994

The 1993 multiwavelength campaign on 3C 279: The radio to gamma-ray energy distribution inlow state

Simultaneous observations of 3C 279 at radio, millimeter, near-infrared, optical, ultraviolet (with IUE) and X-ray (with ROSAT) wavelengths were obtained in 1992 December-1993 January, during a three week pointing at the source by the Compton Gamma Ray Observatory. The blazar was in a quiescent or 'low' state during this period. Comparing the multiwavelength energy distribution to that from 1991 June, when 3C 279 was in its brightest recorded gamma-ray state, we find the following: (1) 3C 279 faded dramatically at all frequencies above 10(exp 14) Hz, while the flux variations at low frequencies (radio to millimeter wavelengths) were minor. (2) The near-infrared-optical-ultraviolet spectral shape was softer (steeper) in the quiescent state, and the X-ray spectra also appear softer, although the spectral indix measured by ROSAT refer to a lower energy band than that measured earlier with Ginga. (3) The ratio of the gamma-ray luminosity to that across all other frequencies decreased from a value of approximately equal to 10 in the flaring state to a value approximately equal to 1 in the quiescent state. These findings imply that the production of gamma-rays is closely related to the optical-ultraviolet continuum, in agreement with models where gamma-rays are produced through inverse Compton (IC) scattering by relativistic electrons emitting the synchrotron continuum. The observed nonlinear relation between the synchrotron and IC requires both a change in the electron spectrum and an associated change in the seed photons.

Maraschi, L.↗
NASA NTRS2019

A Terrestrial Validation of ICESat Elevation Measurements and Implications for Global Reanalyses

The primary goal of NASA's Ice, Cloud, and land Elevation Satellite (ICESat) mission was to detect centimeter-level changes in global ice sheet elevations at the spatial scale of individual ice streams. Confidence in detecting these small signals requires careful validation over time to characterize the uncertainty and stability of measured elevations. A common validation approach compares altimeter elevations to an independently characterized and stable reference surface. Using a digital elevation model (DEM) from geodetic surveys of one such surface, the salar de Uyuni in Bolivia, we show that ICESat elevations at this location have a 0.0-centimeter bias relative to the WGS84 ellipsoid, 4.0-centimeter (1-sigma) uncertainty overall, and 1.8-centimeter uncertainty under ideal conditions over short (50 kilometer) profiles. We observe no elevation bias between ascending and descending orbits, but we do find that elevations measured immediately after transitions from low to high surface albedo may be negatively biased. Previous studies have reported intercampaign biases (ICBs) between various ICESat observation campaigns, but we find no statistically significant ICBs or ICB trends in our data. We do find a previously unreported 3.1-centimeter bias between ICESat's Laser 2 and Laser 3, and we find even larger interlaser biases in reanalyzed data from other studies. For an altimeter with an exact repeat orbit like ICESat, we also demonstrate that validation results with respect to averaged elevation profiles along a single ground track are comparable to results obtained using reference elevations from an in situ survey.

Laser Ranging↗
DOE OSTI2020

Itinerant ferromagnetism and intrinsic anomalous Hall effect in amorphous iron-germanium

The amorphous iron-germanium system ( a - Fe x Ge 1 - x ) lacks long-range structural order and hence lacks a significant Brillouin zone. The magnetization of a - Fe x Ge 1 - x is well explained by the Stoner model for Fe concentrations x above the onset of magnetic order around x = 0.4 , indicating that the local order of the amorphous structure preserves the spin-split density of states of the Fe- 3 d states sufficiently to polarize the electronic structure despite k being a bad quantum number. Measurements reveal an enhanced anomalous Hall resistivity ρ x y AH relative to crystalline FeGe; this ρ x y AH is compared to density-functional theory calculations of the anomalous Hall conductivity to resolve its underlying mechanisms. The intrinsic mechanism, typically understood as the Berry curvature integrated over occupied k states but shown here to be equivalent to the density of curvature integrated over occupied energies in aperiodic materials, dominates the anomalous Hall conductivity of a - Fe x Ge 1 - x ( 0.38 ≤ x ≤ 0.61 ). The density of curvature is the sum of spin-orbit correlations of local orbital states and can hence be calculated with no reference to k space. This effect and the accompanying Stoner-like model for the intrinsic anomalous Hall conductivity establish a unified understanding of the underlying physics of the anomalous Hall effect in both crystalline and disordered systems.

36 MATERIALS SCIENCE↗
DOE OSTI2015

A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein–Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple S{sub N}2 reaction (Cl{sup −} + CH{sub 3}Cl → ClCH{sub 3} + Cl{sup −}) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗