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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Communication: On the stability of ice 0, ice i, and I h

Using ab initio methods, we examine the stability of ice 0, a recently proposed tetragonal form of ice implicated in the homogeneous freezing of water [J. Russo, F. Romano, and H. Tanaka, Nat. Mater. 13, 670 (2014)]. Vibrational frequencies are computed across the complete Brillouin Zone using Density Functional Theory (DFT), to confirm mechanical stability and quantify the free energy of ice 0 relative to ice I h . The robustness of this result is tested via dispersion corrected semi-local and hybrid DFT, and Quantum Monte-Carlo calculation of lattice energies. Results indicate that popular molecular models only slightly overestimate the stability of ice zero. In addition, we study all possible realisations of proton disorder within the ice zero unit cell, and identify the ground state as ferroelectric. Comparisons are made to other low density metastable forms of ice, suggesting that the ice i structure [C. J. Fennel and J. D. Gezelter, J. Chem. Theory Comput. 1, 662 (2005)] may be equally relevant to ice formation.

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

Multiconfiguration Dirac–Fock calculations of Zn K‐shell radiative and nonradiative transitions

Zinc K‐shell radiative and radiationless transition rates are calculated using the multiconfiguration Dirac–Fock method. Correlation up to the 4p orbital is included in almost all transition rate calculations. Calculated radiative transition rates and transition probabilities are compared with Scofield's Dirac–Hartree–Slater and Dirac–Hartree–Fock calculations, presenting good agreement with the later. Radiative transition intensity ratios involving the strongest lines are compared with theoretical, experimental, and empirical‐fit values. Most ratios are in close agreement with the empirical‐fit values from NIST's Fundamental Parameters database. Calculated radiationless transition rates and ratios are compared with Chen et al.'s Dirac–Fock values and Safronova et al.'s Dirac–Fock values. The K‐LL transition rates are overall lower than Chen et al.'s values, whereas the K‐LX and K‐XY transition rates are overall higher. Calculated K‐LX/K‐LL and K‐XY/K‐LL ratios are relatively close to the experimental values compared. Some calculated intensities relative to K‐L are in good agreement with the experimental values, whereas others present worse agreement. The calculated fluorescence yield is higher than all theoretical, experimental, and empirical‐fitted values compared, probably because the total radiationless transition rate value calculated in the present work is relatively low.

Martins, Luís↗
DOE OSTI2014

WE-D-17A-04: Magnetically Focused Proton Irradiation of Small Volume Targets

Purpose: To explore the advantages of magnetic focusing for small volume proton irradiations and the potential clinical benefits for radiosurgery targets. The primary goal is to create narrow elongated proton beams of elliptical cross section with superior dose delivery characteristics compared to current delivery modalities (eg, collimated beams). In addition, more general beam shapes are also under investigation. Methods: Two prototype magnets consisting of 24 segments of samarium-cobalt (Sm2Co17) permanent magnetic material adhered into hollow cylinders were manufactured for testing. A single focusing magnet was placed on a positioning track on our Gantry 1 treatment table and 15 mm diameter proton beams with energies and modulation relevant to clinical radiosurgery applications (127 to 186 MeV, and 0 to 30 mm modulation) were delivered to a terminal water tank. Beam dose distributions were measured using a PTW diode detector and Gafchromic EBT2 film. Longitudinal and transverse dose profiles were analyzed and compared to data from Monte Carlo simulations analogous to the experimental setup. Results: The narrow elongated focused beam spots showed high elliptical symmetry indicating high magnet quality. In addition, when compared to unfocused beams, peak-to-entrance depth dose ratios were 11 to 14% larger (depending on presence or extent of modulation), and minor axis penumbras were 11 to 20% smaller (again depending on modulation) for focused beams. These results suggest that the use of rare earth magnet assemblies is practical and could improve dose-sparing of normal tissue and organs at risk while delivering enhanced dose to small proton radiosurgery targets. Conclusion: Quadrapole rare earth magnetic assemblies are a promising and inexpensive method to counteract particle out scatter that tends to degrade the peak to entrance performance of small field proton beams. Knowledge gained from current experiments will inform the design of a prototype treatment nozzle that incorporates similar focusing magnets. This project was sponsored in part by funding from the Department of Defense (DOD# W81XWH-BAA-10-1)

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Relativistic Exact Two-Component Theory in the Generalized Pseudospectral Representation

We present a formulation and implementation of exact two-component (X2C) relativistic theory in the generalized pseudospectral representation. When combined with the Hartree-Fock-Slater framework, this approach enables efficient and accurate treatments of scalar-relativistic and spin-orbit effects in atomic electronic structures without the computational overhead of four-component methods. Benchmark calculations across light and heavy elements demonstrate that the our X2C scheme yields substantially more accurate relativistic corrections to core-electron binding energies than perturbational Breit-Pauli treatments while converging more rapidly with respect to basis size. The method provides an improved computational framework for modeling ultrafast x-ray-induced processes in heavy-element systems.

Wang, Xubo↗
DOE OSTI2020

A light weight regularization for wave function parameter gradients in quantum Monte Carlo

The parameter derivative of the expectation value of the energy, ∂E/∂p, is a key ingredient in variational Monte Carlo (VMC) wave function optimization methods. In some cases, a naïve estimate of this derivative suffers from an infinite variance, which inhibits the efficiency of optimization methods that rely on a stable estimate of the derivative. In this work, we derive a simple regularization of the naïve estimator, which is trivial to implement in existing VMC codes, has finite variance, and a negligible bias, which can be extrapolated to zero bias with no extra cost. We use this estimator to construct an unbiased, finite variance estimation of ∂E/∂p for a multi-Slater–Jastrow trial wave function on the LiH molecule and in the optimization of a multi-Slater–Jastrow trial wave function on the CuO molecule. This regularized estimator is a simple and efficient estimator of ∂E/∂p for VMC optimization techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2018

The Structural, Electronic, Magnetic, and Optical Properties of Mn{sub 2}ZrGa{sub 1−x}Ge{sub x} Heusler Alloys: First-Principles Calculations

The structural, electronic, magnetic, and optical properties of Mn-based Heusler Mn{sub 2}ZrGa{sub 1−x}Ge{sub x} (x = 0, 0.25, 0.5, 0.75, and 1) alloys are calculated by first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. It is found that Mn{sub 2}ZrGa{sub 1−x}Ge{sub x} alloys are half-metallic ferrimagnetic and their magnetic moments are in good agreement with the Slater–Pauling relationship. The calculations reveal that all alloys have a pseudo-gap in the majority-spin channel except for x = 0.75 and x = 1 which have a real gap in the majority-spin channel. The spin polarization is quite large for whole series, and it reaches to a value of 100% for x = 0.75 and x = 1. Our calculated results clearly show that with the Ge substitution, the lattice parameter linearly decreases while the bulk modulus increases. Moreover, the calculated formation energies confirm that these alloys are stable chemically. The optical properties, including the real and imaginary parts of the dielectric function, reflectivity, and absorption spectra, were also investigated. The results show that the dominant behavior, at energy below 1 eV, is due to interactions of free electrons in the system. The increment of Ge concentration leads to an increase in the plasma frequency of metallic spin channel.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Excited-State Diffusion Monte Carlo Calculations: A Simple and Efficient Two-Determinant Ansatz

We perform excited-state variational Monte Carlo and diffusion Monte Carlo calculations using a simple and efficient wave function ansatz. This ansatz follows the recent variation-after-response formalism, accurately approximating a configuration interaction singles wave function as a sum of only two nonorthogonal Slater determinants and further including important orbital relaxation. The ansatz is used to perform diffusion Monte Carlo calculations with large augmented basis sets, comparing to benchmarks from near-exact quantum chemical methods. Here, the significance of orbital optimization in excited-state diffusion Monte Carlo is demonstrated, and the excited-state optimization procedure is discussed in detail. Diffuse excited states in water and formaldehyde are studied, in addition to the formaldimine and benzonitrile molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Equiatomic quaternary Heusler alloys: A material perspective for spintronic applications

Half-metallic ferromagnetic (HMF) materials show high spin polarization and are therefore interesting to researchers due to their possible applications in spintronic devices. In these materials, while one spin sub band has a finite density of states at the Fermi level, the other sub band has a gap. Because of their high Curie temperature (T{sub C}) and tunable electronic structure, HMF Heusler alloys have a special importance among the HMF materials. Full Heusler alloys with the stoichiometric composition X{sub 2}YZ (where X and Y are the transition metals and Z is a sp element) have the cubic L2{sub 1} structure with four interpenetrating fcc sublattices. When each of these four fcc sublattices is occupied by different atoms (XX′YZ), a quaternary Heusler structure with different structural symmetries (space group F-43m, #216) is obtained. Recently, these equiatomic quaternary Heusler alloys (EQHAs) with 1:1:1:1 stoichiometry have attracted a lot of attention due to their superior magnetic and transport properties. A special class of HMF materials identified recently is known as spin gapless semiconductors (SGS). The difference in this case, compared with HMFs, is that the density of states for one spin band is just zero at the Fermi level, while the other has a gap as in the case of HMFs. Some of the reported SGS materials belong to EQHAs family. This review is dedicated to almost all reported materials belonging to EQHAs family. The electronic structure and hence the physical properties of Heusler alloys strongly depend on the degree of structural order and distribution of the atoms in the crystal lattice. A variety of experimental techniques has been used to probe the structural parameters and degree of order in these alloys. Their magnetic properties have been investigated using the conventional methods, while the spin polarization has been probed by point contact Andreev reflection technique. The experimentally obtained values of saturation magnetization are found to be in agreement with those estimated using the Slater-Pauling rule in most of the cases. Electrical resistivity and Hall measurements are being used to distinguish between SGS and HMF nature in detail. The current spin polarization value, P = 0.70 ± 0.01, for CoFeMnGe is found to be highest among the EQHAs. CoFeMnSi and CoFeCrGa are found to show SGS behavior with high Curie temperatures, thus making them suitable substitutes for diluted magnetic semiconductors. CoRuFeSi is found to have the highest T{sub C} among EQHAs. Theoretical prediction of magnetic properties on the basis of electronic structure calculations has also been reported in a few systems, which are also discussed in this review. Thus, this review presents a consolidated picture of the magnetic and spintronic properties of this important, but relatively new class of Heusler alloys. It is expected that this will stimulate further interest in these alloys, thereby paving the way for the identification of more HMF and SGS materials. As a result of this, it is expected that more efficient spintronic devices using these alloys would emerge in the near future.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hybrid algorithm for the time-dependent Hartree–Fock method using the Yang–Baxter equation on quantum computers *

Abstract The time-dependent Hartree–Fock (TDHF) method is an approach to simulate the mean field dynamics of electrons within the assumption that the electrons move independently in their self-consistent average field and within the space of single Slater determinants. One of the major advantages of performing time dynamics within Hartree–Fock theory is the free fermionic nature of the problem, which makes TDHF classically simulatable in polynomial time. Here, we present a hybrid TDHF implementation for quantum computers. This quantum circuit grows with time; but with our recent work on circuit compression via the Yang–Baxter equation (YBE), the resulting circuit is constant depth. This study provides a new way to simulate TDHF with the aid of a quantum device as well as provides a new direction for the application of YBE symmetry in quantum chemistry simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

SU-D-304-02: Magnetically Focused Proton Irradiation of Small Field Targets

Purpose: To investigate the use of magnetic focusing for small field proton irradiations. It is hypothesized that magnetic focusing will provide significant dose distribution benefits over standard collimated beams for fields less than 10 mm diameter. Methods: Magnets consisting of 24 segments of radiation hard samarium-cobalt adhered into hollow cylinders were designed and manufactured. Two focusing magnets were placed on a positioning track on our Gantry 1 treatment table. Proton beams with energies of 127 and 157 MeV, 15 and 30 mm modulation, and 8 mm initial diameters were delivered to a water tank using single-stage scattering. Depth dose distributions were measured using a PTW PR60020 diode detector and transverse profiles were measured with Gafchromic EBT3 film. Monte Carlo simulations were also performed - both for comparison with experimental data and to further explore the potential of magnetic focusing in silica. For example, beam spot areas (based on the 90% dose contour) were matched at Bragg depth between simulated 100 MeV collimated beams and simulated beams focused by two 400 T/m gradient magnets. Results: Preliminary experimental results show 23% higher peak to entrance dose ratios and flatter spread out Bragg peak plateaus for 8 mm focused beams compared with uncollimated beams. Monte Carlo simulations showed 21% larger peak to entrance ratios and a ∼9 fold more efficient dose to target delivery compared to spot-sized matched collimated beams. Our latest results will be presented. Conclusion: Our results suggest that rare earth focusing magnet assemblies could reduce skin dose and beam number while delivering dose to nominally spherical radiosurgery targets over a much shorter time compared to unfocused beams. Immediate clinical applications include those associated with proton radiosurgery and functional radiosurgery of the brain and spine, however expanded treatment sites can be also envisaged.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms

While many transition metal complexes are known to have high multireference character, the multireference character of main-group closed-shell singlet diatomic molecules like BeF, CaO, and MgO has been less studied. Yet, many group-1 and group-2 diatomic molecules do have multireference character, and they provide informative systems for studying multireference character because they are simpler than transition metal compounds. The goal of the present work is to understand these multireference systems better so that, ultimately, we can apply what we learn to more complicated multireference systems and to the design of new exchange-correlation functionals for treating multireference systems more adequately. Fourteen main-group diatomic molecules and one triatomic molecule (including radicals, cations, and anions, as well as neutral closed-shell species) have been studied for this article. Eight of these molecules contain a group-1 element, and six contain a group-2 element. Seven of these molecules are multireference systems, and eight of them are single-reference systems. Fifty-three exchange-correlation functionals of 11 types [local spin-density approximation (LSDA), generalized gradient approximation (GGA), nonseparable gradient approximation (NGA), global-hybrid GGA, meta-GGA, meta-NGA, global-hybrid meta GGA, range-separated hybrid GGA, range-separated hybrid meta-GGA, range-separated hybrid meta-NGA, and DFT augmented with molecular mechanics damped dispersion (DFT-D)] and the Hartree–Fock method have been applied to calculate the bond distance, bond dissociation energy (BDE), and dipole moment of these molecules. All of the calculations are converged to a stable solution by allowing the symmetry of the Slater determinant to be broken. A reliable functional should not only predict an accurate BDE but also predict accurate components of the BDE, so each bond dissociation energy has been decomposed into ionization potential (IP) of the electropositive element, electron affinity of the electronegative bonding partner (EA), atomic excitation energy (EE) to prepare the valence states of the interacting partners, and interaction energy (IE) of the valence-prepared states. Adding Hartree–Fock exchange helps to obtain better results for atomic excitation energy, and this leads to improvements in getting the right answer for the right reason. The following functionals are singled out for reasonably good performance on all three of bond distance, BDE, and dipole moment: B97-1, B97-3, MPW1B95, M05, M06, M06-2X, M08-SO, N12-SX, O3LYP, TPSS, τ-HCTHhyb, and GAM; all but two (TPSS and GAM) of these functionals are hybrid functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

SeaWiFS Calibration and Algorithm Validation

This is the fourth annual report on NASA grant NAGW 3543, titled 'Sea-viewing Wide Field of view Sensor (SeaWiFS) calibration and algorithm validation'. An extended field experiment was conducted at Lake Tahoe in late July 1996 that involved: experimental verification of radiative transfer computations for various viewing geometries; retrieval of an effective aerosol optical depth height; calibration of a large field of view (FOV) sensor; and an evaluation of spatial non-uniformities in surface reflectance. The investigation and development of novel methods for the calibration of field radiometers at a variety of signal levels has been continued during the past year.

Parada, Robert J., Jr.↗
DOE OSTI2019

Ab Initio Calculations of New Full Heusler Alloys Rh{sub 2}ZrX (X = Al, Ga, In, Si, Ge, Sn)

In recent years, Heusler alloys have attracted extensive attention because of their usefulness in spintronic devices. In this paper, the structural, electronic, and magnetic properties of full Heusler alloys Rh{sub 2}ZrX (X = Al, Ga, In, Si, Ge, Sn) have been studied using Quantum Espresso software package based on density functional theory. Calculations have been done by GGA and GGA+U methods. The investigations on the structural properties of the alloys showed that the Rh{sub 2}ZrSi alloy had the most stable structure (E{sub coh} = − 1.807 eV) among the six compounds reviewed. The results of GGA calculation on electronic properties of Rh{sub 2}ZrX alloys show that while the Rh{sub 2}ZrX (X = Al, Ga, In) alloys had metallic nature due to overlapping between conduction and valance band at Fermi level for both spin directions, the Rh{sub 2}ZrX (X = Si, Ge, Sn) alloys had half-metal characteristic. Also, Rh{sub 2}ZrSi and Rh{sub 2}ZrGe alloys had 100% spin polarization. By studying the magnetic properties, it was found that the Rh{sub 2}ZrAl and Rh{sub 2}ZrSi alloys were antiferromagnetic, while the Rh{sub 2}ZrGa, Rh{sub 2}ZrIn, Rh{sub 2}ZrGe, and Rh{sub 2}ZrSn alloys were ferromagnetic materials. Also, the total spin magnetic moment of alloys was found in accordance with the Slater-Pauling rule. The results obtained using GGA+U calculation are slightly different from the results of GGA calculation.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Ab Initio Investigation of Structural Stability and Electronic and Magnetic Properties of the Half-Heusler Alloys: MTiSb (M = Fe, Co, and Ni)

The structural, electronic, and magnetic properties of the half-Heusler MTiSb (M = Fe, Co, Ni) compounds have been examined using the first-principles calculations with the full-potential linear augmented plane wave (FP-LAPW) method within the density functional theory. The electronic structures and magnetic properties of MTiSb (M = Fe, Co, Ni) are studied. It is found that the calculated lattice parameter is in good agreement with the theoretical values. Using the general gradient approximation (GGA), we observe that for the three compounds, the α phase is more stable than β and γ phases. CoTiSb is a semiconductor, NiTiSb is a metal, while the FeTiSb compound is a half-metallic, and the total magnetic moments are 0.00085, − 0.26074, and 0.99353 μ B, respectively, which is in agreement with the Slater–Pauling rule, Furthermore, the origin for the appearance of the half-metallic band gap in the FeTiSb compound was also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Nonadiabatic couplings from a variational excited state method based on constrained DFT

Excited Costrained Density Functional Theory (XCDFT) is a variational excited state method that extends ground state DFT to the computation of low-lying excited states. It borrows much of the machinery of Constrained DFT (CDFT) with a crucial difference: the constraint imposes a population of one electron in the Hilbert space spanned by the virtuals of a reference ground state. Here, we present theory and implementation for evaluating nonadiabatic coupling vectors (NACVs) between the first excited state computed with XCDFT and the ground state. Our NACVs are computed analytically using density functional perturbation theory with a formalism that is general enough that could be applied to CDFT diabatic states. We showcase the new method with pilot NACV calculations for the conical intersection in H 3 , the avoided crossing in selenoacrolein, and the NACV magnitudes in azobenzene. Despite complications from the nonorthogonality of the wavefunctions, XCDFT’s energy surfaces and NACVs reproduce benchmark values and respect known sum rules within a reasonable degree. This shows that XCDFT is a viable method for nonadiabatic dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Absolute radiometric calibration of the NOAA AVHRR sensors

Three different approaches to the absolute radiometric calibration of the two reflective channels of the NOAA AVHRR sensors are presented. The first method involves ground and atmospheric measurements and reference to another calibrated satellite sensor. The second involves ground and atmospheric measurements with no reference to another sensor, while the third method involves no ground and atmospheric measurements but reference to another sensor. NOAA-9 and NOAA-10 AVHRR data sets are presented.

Teillet, P. M.↗
NASA NTRS1990

Improved evaluation of optical depth components from Langley plot data

A simple, iterative procedure to determine the optical depth components of the extinction optical depth measured by a solar radiometer is presented. Simulated data show that the iterative procedure improves the determination of the exponent of a Junge law particle size distribution. The determination of the optical depth due to aerosol scattering is improved as compared to a method which uses only two points from the extinction data. The iterative method was used to determine spectral optical depth components for June 11-13, 1988 during the MAC III experiment.

Biggar, S. F.↗
NASA NTRS1992

Digital implementation of vibration suppression controllers for LSS

A synthesis procedure for positivity controllers is described, and both simulation and experimental results for vibration suppression control experiments at the NASA Marshall ACES and the NASA Langley MiniMAST ground test facilities are presented. Positivity-designed controllers provide general stability robustness to modeling errors, coupled with controller phase compensation which provides stability margins required for actual implementation. A multivariable scaling method of positivity-designed controllers is used for the on-line tuning of nominal digital controllers. A phase compensation method uses model information to predict system measurements and controller states for compensating the nominal controllers for unmodeled time delays in the system.

Bosse, A.↗