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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Half-Metallic Characteristic in the New Full–Heusler SrYO{sub 2} (Y = Sc, Ti, V, and Cr)

Half-metallic properties of SrYO{sub 2} (Y = Sc, Ti, V, and Cr) full-Hensler compounds were studied using full-potential linearized augmented plane wave method based on density functional theory. The negative formation energies of SrYO{sub 2} (Y = Sc, Ti, V, and Cr) alloys confirmed that they can be synthesized experimentally. Total energy calculations showed that AlCu{sub 2}Mn-type structure was the ground state structure in all compounds. In both structures, SrYO{sub 2} (Y = Ti, V, and Cr) alloys were half-metallic ferrromagnets, while SrScO{sub 2} was a non- magnetic metal. The origin of half-metallicity was verified for SrCrO{sub 2}. SrYO{sub 2} (Y = Ti, V, and Cr) alloys in both structures were half-metals in a wide range of lattice constants indicating that they are quite robust against hydrostatic strains. The magnetization of SrYO{sub 2} (Y = Ti, V, and Cr) alloys was mainly originated from the 3d electrons of Y (= Ti, V, and Cr) atoms and followed the Slater–Pauling rule: M{sub tot} = Z{sub tot} – 12. Generally, It is expected that SrYO{sub 2} (Y = Ti, V, and Cr) alloys are promising and interesting candidates in the future spintronic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2012

Design and Analysis Tool for External-Compression Supersonic Inlets

A computational tool named SUPIN has been developed to design and analyze external-compression supersonic inlets for aircraft at cruise speeds from Mach 1.6 to 2.0. The inlet types available include the axisymmetric outward-turning, two-dimensional single-duct, two-dimensional bifurcated-duct, and streamline-traced Busemann inlets. The aerodynamic performance is characterized by the flow rates, total pressure recovery, and drag. The inlet flowfield is divided into parts to provide a framework for the geometry and aerodynamic modeling and the parts are defined in terms of geometric factors. The low-fidelity aerodynamic analysis and design methods are based on analytic, empirical, and numerical methods which provide for quick analysis. SUPIN provides inlet geometry in the form of coordinates and surface grids useable by grid generation methods for higher-fidelity computational fluid dynamics (CFD) analysis. SUPIN is demonstrated through a series of design studies and CFD analyses were performed to verify some of the analysis results.

Slater, John W.↗
DOE OSTI2016

SU-F-T-126: Microdosimetic Evaluation of Proton Energy Distributions in the Vicinity of Metal Implants

Purpose: To evaluate the impact of titanium and surgical stainless steel implants on the microscopic dose distribution in proton treatment plans Methods: Geant4 Monte Carlo simulations were used to analyze the microdosimetric distribution of proton radiation in the vicinity of 3.1 mm thick CP Grade 4 titanium (Ti) or 316 stainless steel (SS316) plates in a water phantom. Additional simulations were performed using either water, or water with a density equivalent to the respective metals (Tiwater, SS316water) (to reflect common practice in treatment planning). Implants were placed at the COM of SOBPs of 157 MeV (range of ∼15 cm in water) protons with 30 or 60 mm modulation. Primary and secondary particle dose and fluence, frequency-weighted and dose-weighted average lineal energy, average radiation quality factor, dose equivalent and energy deposition histograms in the plate vicinity were compared. Results: Preliminary results show frequency-weighted (yf) and dose-weighted lineal energy (yd) was increased downstream of the Ti plate (yf = 3.1 keV/µm; yd = 5.5 keV/µm) and Tiwater (yf = 4.1 keV/µm; yd = 6.8 keV/µm) compared to that of water (ie, the absence of a plate) (yf = 2.5 keV/µm; yd = 4.5 keV/µm). In addition, downstream proton dose deposition was also elevated due to the presence of the Ti plate or Tiwater. The additional dose deposited at higher lineal energy implies that tissues downstream of the plate will receive a higher dose equivalent. Detailed analyses of the Ti, Tiwater, SS316, and SS316 water simulations will be presented. Conclusion: The presence of high-density materials introduces changes in the spatial distribution of radiation in the vicinity of an implant. Further work quantifying these effects could be incorporated into future treatment planning systems resulting in more accurate treatment plans. This project was sponsored with funding from the Department of Defense (DOD # W81XWH-10-2-0192).

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2014

SU-E-T-446: Evaluation of the Dosimetric Properties of a Diode Detector to Proton Radiosurgery

Purpose: To test the PTW PR60020 proton dosimetry diode in radiation fields relevant to proton radiosurgery applications and evaluate its suitability as a high resolution, real time dosimetry device. Methods: Data was collected using our standard nominal radiosurgery energies of 126 MeV and 155 MeV through a single stage scattering system, corresponding to a range of 9.7 and 15 cm in water respectively. Various beam modulations were tested as part of this study. Depth dose and beam profile measurements were completed with the PTW PR60020 dosimetry diode with comparative measurements using a PTW Markus ionization chamber and EBT2 Gafchromic film. Monte Carlo simulations were also completed for comparison. Results: The single 1 mm{sup 2} by 20 μm thick sensitive volume allowed for high spatial resolution measurements while maintaining sufficient sensitive volume to ensure that measurements could be completed without excessive beam delivery. Depth dose profiles exhibited negligible LET dependence which typically impacts film and other solid state dosimetry devices, while beam ranges measured with the PTW diode were within 1 mm of ion chamber data. In an edge on arrangement beam profiles were also measured within 0.5 mm full-width at half-maximum at various depths as compared to film and simulation data. Conclusion: The PTW PR60020 proved to be a very useful radiation metrology apparatus for proton radiosurgery applications. Its waterproof and rugged construction allowed for easy deployment in phantoms or water tanks that are commonly used in proton radiosurgery QA. Dosimetrically, the diode exhibited negligible LET dependence as a function of depth, while in edge on arrangement to the incident proton beam it facilitated the measurement of beam profiles with a spatial resolution comparable to both Monte Carlo and film measurements. This project was sponsored in part by funding from the Department of Defense (DOD# W81XWH-BAA-10-1)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

TU-H-CAMPUS-TeP1-03: Magnetically Focused Proton Irradiation of Small Volume Radiosurgery Targets

Purpose: To investigate the use of magnetic focusing for small volume proton radiosurgery targets using a triplet combination of quadrupole rare earth permanent magnet Halbach cylinder assemblies Methods: Fourteen quadrupole magnets consisting of 24 segments of radiation hard samarium-cobalt adhered into k=3 Halbach cylinders with various field gradients (100 to 250 T/m) were designed and manufactured. Triplet combinations of the magnets were placed on a positioning track on our Gantry 1 treatment table. Unmodulated 127 MeV proton beams with initial diameters of 3 to 20 mm were delivered to a water tank using single-stage scattering. Depth and transverse dose distributions were measured using a PTW PR60020 diode detector and EBT3 film, respectively. This data was compared with unfocused passively collimated beams. Monte Carlo simulations were also performed - both for comparison with experimental data and to further investigate the potential of triplet magnetic focusing. Results: Experimental results using 150 T/m gradient magnets and 15 to 20 mm initial diameter beams show peak to entrance dose ratios that are ∼ 43 to 48 % larger compared with spot size matched 8 mm collimated beams (ie, transverse profile full-widths at 90% maximum dose match within 0.5 mm of focused beams). In addition, the focusing beams were ∼ 3 to 4.4 times more efficient per MU in dose to target delivery. Additional results using different magnet combinations will also be presented. Conclusion: Our results suggest that triplet magnetic focusing could reduce entrance dose and beam number while delivering dose to small (∼≤ 10 mm diameter) radiosurgery targets in less time compared to unfocused beams. Immediate clinical applications include those associated with proton radiosurgery and functional radiosurgery of the brain and spine, however other treatment sites can be also envisioned. This project was sponsored with funding from the Department of Defense (DOD# W81XWH-BAA-10-1).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Strong Correlation Effect in Ferrimagnetic Half-Metallic V{sub 2}CoAl and V{sub 2}CoGa Heusler Compounds

We present first-principles calculations based on the full-potential linearized augmented plane wave (FP-LAPW) method to investigate the structural, elastic, electronic, and magnetic properties of the Heusler compounds V{sub 2}CoAl and V{sub 2}CoGa. We explore different magnetic configurations in both regular and inverse Heusler structures: the Cu{sub 2}MnAl-type and Hg{sub 2}CuTi-type structures respectively. Our compounds are found to be ferrimagnets in the inverse Heusler structure. To take into account the effects of the strong correlation among the localized d-states, we perform a calculation using the GGA+U method (the general gradient approximation with the Hubbard on-site Coulomb correction U). Then we show that both compounds exhibit a half-metallic character and have a magnetic moment of 2.00 μ{sub B} per formula unit. This latter statement is coherent with the generalized Slater-Pauling rule (SP). In terms of the band structure calculations, we explain the formation of the indirect energy band gaps in the spin-majority channels. We also use the mean-field approximation (MFA) to discuss the magnetic exchange couplings and predict the Curie temperature for both compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1991

Results of calibrations of the NOAA-11 AVHRR made by reference to calibrated SPOT imagery at White Sands, N.M

The calibration method reported here makes use of the reflectances of several large, uniform areas determined from calibrated and atmospherically corrected SPOT Haute Resolution Visible (HRV) scenes of White Sands, New Mexico. These reflectances were used to predict the radiances in the first two channels of the NOAA-11 Advanced Very High Resolution Radiometer (AVHRR). The digital counts in the AVHRR image corresponding to these known reflectance areas were determined by the use of two image registration techniques. The plots of digital counts versus pixel radiance provided the calibration gains and offsets for the AVHRR. A reduction in the gains of 4 and 13 percent in channels 1 and 2 respectively was found during the period 1988-11-19 to 1990-6-21. An error budget is presented for the method and is extended to the case of cross-calibrating sensors on the same orbital platform in the Earth Observing System (EOS) era.

Nianzeng, Che↗
DOE OSTI2015

Long-range correction for tight-binding TD-DFT

We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): First, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state Hamiltonian and similarly to the coupling matrix that enters the linear response equations for the calculation of excited electronic states. We show that the excitation energies of charge transfer states are improved relative to the standard approach without the long-range correction by testing the method on a set of molecules from the database in Peach et al. [J. Chem. Phys. 128, 044118 (2008)] which are known to exhibit problematic charge transfer states. The degree of spatial overlap between occupied and virtual orbitals indicates where TD-DFTB and long-range corrected TD-DFTB (lc-TD-DFTB) can be expected to produce large errors. Second, we improve the calculation of oscillator strengths. The transition dipoles are obtained from Slater Koster files for the dipole matrix elements between valence orbitals. In particular, excitations localized on a single atom, which appear dark when using Mulliken transition charges, acquire a more realistic oscillator strength in this way. These extensions pave the way for using lc-TD-DFTB to describe the electronic structure of large chromophoric polymers, where uncorrected TD-DFTB fails to describe the high degree of conjugation and produces spurious low-lying charge transfer states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

First-Principles Investigation of Equiatomic Quaternary Heusler Alloys NbVMnAl and NbFeCrAl and a Discussion of the Generalized Electron-Filling Rule

Plane-wave pseudo-potential methods based on density functional theory are used to study the electronic structures, magnetic, and half-metallic properties of the equiatomic quaternary Heusler alloys NbVMnAl and NbFeCrAl. Calculated results reveal that NbVMnAl and NbFeCrAl alloys are newly designed half-metallic ferrimagnets with a total magnetic moment (M{sub t}) of 2 μ{sub B}. We found that the Slater-Pauling rule, i.e., the relationship between the M{sub t} and the total number of valence electrons (Z{sub t}) of these two alloys was different. For NbVMnAl alloy, it obeys the M{sub t} = |Z{sub t} − 18| rule. For NbFeCrAl, it satisfies the M{sub t} = |Z{sub t} − 24| rule. Also, we observed that the half-metallic band gap (HM-BG) of these two alloys was different. Namely, for one material (NbFeCrAl), it is located in the spin-up channel, and in the other (NbVMnAl), it is located in the spin-down channel. To explain these phenomena, in this work, the generalized electron-filling rule was investigated, and the origin of the HM-BG of NbVMnAl and NbFeCrAl was studied. We hope that our work may provide theoretical guidance in searching for Nb-based equiatomic quaternary Heusler half-metals in the future.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Coarse-grained molecular dynamics simulations of depletion-induced interactions for soft matter systems

Given the ubiquity of depletion effects in biological and other soft matter systems, it is desirable to have coarse-grained Molecular Dynamics (MD) simulation approaches appropriate for the study of complex systems. This paper examines the use of two common truncated Lennard-Jones (Weeks-Chandler-Andersen (WCA)) potentials to describe a pair of colloidal particles in a thermal bath of depletants. The shifted-WCA model is the steeper of the two repulsive potentials considered, while the combinatorial-WCA model is the softer. It is found that the depletion-induced well depth for the combinatorial-WCA model is significantly deeper than the shifted-WCA model because the resulting overlap of the colloids yields extra accessible volume for depletants. For both shifted- and combinatorial-WCA simulations, the second virial coefficients and pair potentials between colloids are demonstrated to be well approximated by the Morphometric Thermodynamics (MT) model. This agreement suggests that the presence of depletants can be accurately modelled in MD simulations by implicitly including them through simple, analytical MT forms for depletion-induced interactions. Although both WCA potentials are found to be effective generic coarse-grained simulation approaches for studying depletion effects in complicated soft matter systems, combinatorial-WCA is the more efficient approach as depletion effects are enhanced at lower depletant densities. The findings indicate that for soft matter systems that are better modelled by potentials with some compressibility, predictions from hard-sphere systems could greatly underestimate the magnitude of depletion effects at a given depletant density.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Reduced scaling Hilbert space variational Monte Carlo

We show that for both single-Slater-Jastrow and Jastrow geminal power wave functions the formal cost scaling of Hilbert space variational Monte Carlo can be reduced from fifth to fourth order in the system size, thus bringing it in line with the long-standing scaling of its real space counterpart. While traditional quantum chemistry methods can reduce costs related to the two-electron integral tensor through various tensor decomposition methods, we show that such approaches are ineffective in the presence of Hilbert space Jastrow factors. Instead, we develop a simple semi-stochastic approach that can take similar advantage of the near-sparsity of this four-index tensor. Through demonstrations on alkanes of increasing length, we show that accuracy and overall statistical uncertainty are not meaningfully affected and that a total cost crossover is reached as early as 50 electrons when using a minimal basis. Further study will be needed to assess where the crossover occurs in more compact molecular geometries and larger basis sets and to explore how in that context the crossover can be accelerated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

New Quaternary Half-Metallic Materials of the Z{sub t} − 28 Rule in LiMgPdSn-Type Heusler Alloys

This paper presents first-principles calculations with the full-potential linearized augmented plane-wave method to study a series of LiMgPdSn-type Heusler alloys. The chemical formula is XX{sup ′}YZ, where X = Fe, Co, or Ni; X{sup ′} = Mn; Y = Cu or Zn; and Z = Si, Al, Ga, or Ge. Eight compounds are found to be half-metallic magnets and obey the Slater–Pauling rule with the total number of valence electrons (Z{sub t}) of 28. The half-metallic band gap in CoMnZnSi compounds reaches its maximum of 0.66 eV. CoMnCuGe and CoMnZnGa can be transformed from a quasi-half-metallic alloy to a half-metallic alloy by employing sufficient compression stress.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1972

Determination of the inflight OTF of orbital earth resources sensors

There are no author-identified significant results in this report. A technique has been investigated that is particularly applicable to evaluation of earth-orbiting multispectral sensors. In all programs employing such sensors, simultaneous underflight photography from aircraft is made during passes of the spacecraft. To evaluate the spacecraft imagery, the two sets of photographs are scanned and digitized with a microdensitometer. The data are then Fourier analyzed, and the spatial frequency spectra is calculated. The spatial frequencies in the underflight trace are scaled to those in the spacecraft trace, and the ratio of the spectra gives the in-flight optical transfer function (OTF) for the orbiting sensor. The method has been applied to an Apollo 9 frame and the sensor OTF has been calculated. The results are good enough to encourage use of the technique and to indicate the accuracies required of the various measurements involved in determining in-flight sensor OTF by this method. A technique for determining correct scan registration and scaling between the two sets of imagery and a promising approach to noise reduction, in the form of weighted averaging of OTF's, are discussed.

Slater, P. N.↗
NASA NTRS1988

The absolute radiometric calibration of the advanced very high resolution radiometer

An increasing number of remote sensing investigations require radiometrically calibrated imagery from NOAA Advanced Very High Resolution Radiation (AVHRR) sensors. Although a prelaunch calibration is done for these sensors, there is no capability for monitoring any changes in the in-flight absolute calibration for the visible and near infrared spectral channels. Hence, the possibility of using the reflectance-based method developed at White Sands for in-orbit calibration of LANDSAT Thematic Mapper (TM) and SPOT Haute Resolution Visible (HVR) data to calibrate the AVHRR sensor was investigated. Three diffrent approaches were considered: Method 1 - ground and atmospheric measurements and reference to another calibrated satellite sensor; Method 2 - ground and atmospheric measurements with no reference to another sensor; and Method 3 - no ground and atmospheric measurements but reference to another satellite sensor. The purpose is to describe an investigation on the use of Method 2 to calibrate NOAA-9 AVHRR channels 1 and 2 with the help of ground and atmospheric measurements at Rogers (dry) Lake, Edwards Air Force Base (EAFB) in the Mojave desert of California.

Slater, P. N.↗
NASA NTRS1989

Parallel dynamic programming for on-line flight path optimization

Parallel systolic algorithms for dynamic programming(DP) and their respective hardware implementations are presented for a problem in on-line trajectory optimization. The method is applied to a model for helicopter flight path optimization through a complex constraint region. This problem has application to an air traffic control problem and also to a terrain following/threat avoidance problem.

Slater, G. L.↗
DOE OSTI2014

Half-metallicity and tetragonal distortion in semi-Heusler alloy FeCrSe

Full-potential linearized augmented plane wave methods are carried out to investigate the electronic structures and magnetic properties in semi-Heusler alloy FeCrSe. Results show that FeCrSe is half-metallic ferromagnet with the half-metallic gap 0.31 eV at equilibrium lattice constant. Calculated total magnetic moment of 2.00μ{sub B} per formula unit follows the Slater-Pauling rule quite well. Two kinds of structural changes are used to investigate the sensitivity of half-metallicity. It is found that the half-metallicity can be retained when lattice constant is changed by −4.56% to 3.52%, and the results of tetragonal distortion indicate the half-metallicity can be kept at the range of c/a ratio from 0.85 to 1.20. The Curie temperature, cohesive energy, and heat of formations of FeCrSe are also discussed.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Relativistic scattered wave calculations on UF6

Self-consistent Dirac-Slater multiple scattering calculations are presented for UF6. The results are compared critically to other relativistic calculations, showing that the results of all molecular orbital calculations are in qualitative agreement, as measured by energy levels, population analyses, and spin-orbit splittings. A detailed comparison is made to the relativistic X alpha(RX alpha) method of Wood and Boring, which also uses multiple scattering theory, but incorporates relativistic effects in a more approximate fashion. For the most part, the RX alpha results are in agreement with the present results.

Case, D. A.↗
DOE OSTI2013

The effects of mapping CT images to Monte Carlo materials on GEANT4 proton simulation accuracy

Purpose: Monte Carlo simulations of radiation therapy require conversion from Hounsfield units (HU) in CT images to an exact tissue composition and density. The number of discrete densities (or density bins) used in this mapping affects the simulation accuracy, execution time, and memory usage in GEANT4 and other Monte Carlo code. The relationship between the number of density bins and CT noise was examined in general for all simulations that use HU conversion to density. Additionally, the effect of this on simulation accuracy was examined for proton radiation. Methods: Relative uncertainty from CT noise was compared with uncertainty from density binning to determine an upper limit on the number of density bins required in the presence of CT noise. Error propagation analysis was also performed on continuously slowing down approximation range calculations to determine the proton range uncertainty caused by density binning. These results were verified with Monte Carlo simulations. Results: In the presence of even modest CT noise (5 HU or 0.5%) 450 density bins were found to only cause a 5% increase in the density uncertainty (i.e., 95% of density uncertainty from CT noise, 5% from binning). Larger numbers of density bins are not required as CT noise will prevent increased density accuracy; this applies across all types of Monte Carlo simulations. Examining uncertainty in proton range, only 127 density bins are required for a proton range error of <0.1 mm in most tissue and <0.5 mm in low density tissue (e.g., lung). Conclusions: By considering CT noise and actual range uncertainty, the number of required density bins can be restricted to a very modest 127 depending on the application. Reducing the number of density bins provides large memory and execution time savings in GEANT4 and other Monte Carlo packages.

60 APPLIED LIFE SCIENCES↗