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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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18 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Specifying angular reference for robust three-phase state estimation

While the phase angle of any of the bus voltages can be chosen as the angular reference in the state estimation formulation of positive sequence networks, the same approach does not readily extend to three-phase network state estimation problem. It is commonly assumed that there is at least one bus where the bus voltages are perfectly balanced with phase angles displaced ±120° and these balanced three phase voltages are used as the three-phase reference in solving the three-phase state estimation problem. This assumption may be quite realistic in transmission networks, and for distribution networks with a strong transmission system connection. However, it might not be realistic to assume existence of a perfectly balanced reference bus in today’s distribution systems with ever increasing penetration of renewable sources or for isolated operation of microgrids. In this paper, a novel state estimation formulation will be presented which facilitates correct solution irrespective of the existence of buses with perfectly balanced voltages. The new formulation is general, and lends itself to bad data processing. It yields accurate results in any three-phase power system irrespective of its operating conditions (balanced or highly unbalanced), configuration (isolated microgrid, connected to transmission system, etc.) and whether or not it contains any synchronous generators. The performance of the method is validated using the IEEE 123 bus three-phase system.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Ensuring Solution Uniqueness in Three-Phase Power System State Estimation

This paper is concerned with the issue of potential non-unique solutions in three-phase state estimation. Theory of observability analysis for positive sequence power system state estimation is based on certain assumptions that avoid possibility of multiple solutions. Also, it is shown that observability of a positive sequence network remains independent of the network parameters or the operating state. When extending single-phase observability analysis directly to the three-phase case, this paper considers the possibility of converging to multiple solutions, i.e. solution non-uniqueness, even for cases where state estimator successfully converges. The study illustrates via numerical examples the likelihood of converging to entirely different solutions for certain network parameters. It also examines how the operating state, particularly under unbalanced loading, leads to solution non-uniqueness. The paper then describes an alternative approach to ensure a unique solution in three-phase state estimation. This method aims to accurately and uniquely estimate the state of any unbalanced three-phase system, irrespective of load imbalance, network configuration, existence of synchronous generators or transformers.

Power System State Estimation, Three-Phase, Distri↗
DOE OSTI2012

Comet whole-core solution to a stylized 3-dimensional pressurized water reactor benchmark problem with UO{sub 2}and MOX fuel

A stylized pressurized water reactor (PWR) benchmark problem with UO{sub 2} and MOX fuel was used to test the accuracy and efficiency of the coarse mesh radiation transport (COMET) code. The benchmark problem contains 125 fuel assemblies and 44,000 fuel pins. The COMET code was used to compute the core eigenvalue and assembly and pin power distributions for three core configurations. In these calculations, a set of tensor products of orthogonal polynomials were used to expand the neutron angular phase space distribution on the interfaces between coarse meshes. The COMET calculations were compared with the Monte Carlo code MCNP reference solutions using a recently published an 8-group material cross section library. The comparison showed both the core eigenvalues and assembly and pin power distributions predicated by COMET agree very well with the MCNP reference solution if the orders of the angular flux expansion in the two spatial variables and the polar and azimuth angles on the mesh boundaries are 4, 4, 2 and 2. The mean and maximum differences in the pin fission density distribution ranged from 0.28%-0.44% and 3.0%-5.5%, all within 3-sigma uncertainty of the MCNP solution. These comparisons indicate that COMET can achieve accuracy comparable to Monte Carlo. It was also found that COMET's computational speed is 450 times faster than MCNP. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1996

Spatial Transformation of the Vestibulo-Ocular Reflex during Spaceflight

It was hypothesized that the absence of the gravitational reference cues may be responsible for adaptive changes in the vestibulo-ocular reflex (VOR). These changes result in the alteration of the direction of the compensatory slow phase (SP) eye movements in microgravity. In order to test this hypothesis, the direction of the VOR SP relative to head motion was investigated in three astronauts during and after an eight-day orbital flight by passive sinusoidal pitch or yaw angular motion at two frequencies. The results of the inflight and postflight testing are considered. The observed deviation between VOR SP and head motion suggests that spatial transformation in the VOR occurred during adaptation to microgravity. It is considered that, although this spatial transformation might be due to a sensory bias, it may reflect central changes in the reference system used for spatial orientation in microgravity.

Clement, Gilles↗
NASA NTRS1993

Detailed study of oxidation/wear mechanism in lox turbopump bearings

Wear of 440C angular contact ball bearings of the phase 2 high pressure oxygen turbopump (HPOTP) of the space shuttle main engine (SSME) has been studied by means of various advanced nondestructive techniques (NDT) and modeled with reference to all known material, design, and operation variables. Three modes dominating the wear scenario were found to be the adhesive/sheer peeling (ASP), oxidation, and abrasion. Bearing wear was modeled in terms of the three modes. Lacking a comprehensive theory of rolling contact wear to date, each mode is modeled after well-established theories of sliding wear, while sliding velocity and distance are related to microsliding in ball-to-ring contacts. Microsliding, stress, temperature, and other contact variables are evaluated with analytical software packages of SHABERTH(TM)/SINDA(TM) and ADORE(TM). Empirical constants for the models are derived from NIST experiments by applying the models to the NIST wear data. The bearing wear model so established precisely predicts quite well the average ball wear rate for the HPOTP bearings. The wear rate has been statistically determined for the entire population of flight and development bearings based on Rocketdyne records to date. Numerous illustrations are given.

Chase, T. J.↗
DOE OSTI2024

Three-flavor, full momentum space neutrino spin oscillations in neutron star mergers

In the presence of anisotropic neutrino and antineutrino fluxes, the quantum kinetic equations drive coherent oscillations in neutrino helicity, frequently referred to as spin oscillations. These oscillations depend directly on the absolute mass scale and Majorana phase, but are usually too transient to produce important effects. In this paper we present a full momentum-space analysis of Majorana neutrino spin oscillations in a snapshot of a three-dimensional neutron star merger simulation. We find an interesting angular dependence that allows for that resonant and adiabatic oscillations to occur along specific directions in a large volume of the merger remnant. The solid angle spanned by these directions is extremely narrow in general. We then analyze spin transformation in the presence of flavor transformation by characterizing how the effect's resonance and timescale change during a fast flavor instability. For this analysis, we derive a generalized resonance condition that poses a restrictive requirement for resonance to exist in any flavor channel. Finally, we determine that spin oscillations at all locations in the merger snapshot have a length scale that is too large for significant oscillations to be expected even where there exist resonant and adiabatic directions.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1977

Interferometer mirror tilt correcting system

An interferometer is described, having several means for automatically adjusting the angular tilt of a reflecting surface in one of two paths to maintain the exit beams from the two paths parallel to each other. Three detectors at the output of the interferometer were disposed on mutually perpendicular axes which define a plane normal to the nominal exit beam axis. One detector at the origin of the axes was used as a reference for separate phase difference comparison with the outputs of the other two detectors on the X and Y axes to develop servo error signals.

Schindler, R. A.↗
DOE OSTI2019

Extending accurate spectral induced polarization measurements into the kHz range: modelling and removal of errors from interactions between the parasitic capacitive coupling and the sample holder

SUMMARY Spectral induced polarization (SIP), describing the measurement of the frequency domain electrical impedance magnitude and phase of porous materials, has been widely used to characterize subsurface hydrological/biogeochemical properties and processes. SIP data collected at frequencies higher than 100 Hz are expected to describe the polarization of small particles providing insights into the physicochemical properties of clays, nanoparticles and microorganisms. However, the phase measurements at these high frequencies are often contaminated by errors due to the parasitic capacitive coupling of the SIP instrument, especially for lower conductivity samples. We developed a model showing the measured phase is the sum of the true sample phase and an error term ωCinZx, where ω is the angular frequency; Cin is the instrument input capacitance and Zx is a measurable impedance function related to the sample holder properties and the reference resistor. Based on this model, a new phase correction method is proposed that results in highly accurate SIP data up to 20 kHz as well as the determination of Cin. We tested the correction method using electric circuits, NaCl fluids and three unconsolidated samples (sand, sand-clay and sand-pyrite mixtures). The corrected phase for the circuit and NaCl fluid experiments showed excellent agreement with the theoretical phase response across the studied frequency range (errors <1 mrad). For unconsolidated samples, removal of errors results in phase spectra more consistent with expected polarization mechanisms, as based on phase peaks recorded for small pyrite and clay particles at high frequencies. These phase peaks could not be identified in the uncorrected data. Our approach can substantially enhance the value of the SIP method for the characterization of fine-grained sediments and rocks.

58 GEOSCIENCES↗
NASA NTRS1985

Pulse width modulation inverter with battery charger

An inverter is connected between a source of DC power and a three-phase AC induction motor, and a microprocessor-based circuit controls the inverter using pulse width modulation techniques. In the disclosed method of pulse width modulation, both edges of each pulse of a carrier pulse train are equally modulated by a time proportional to sin .theta., where .theta. is the angular displacement of the pulse center at the motor stator frequency from a fixed reference point on the carrier waveform. The carrier waveform frequency is a multiple of the motor stator frequency. The modulated pulse train is then applied to each of the motor phase inputs with respective phase shifts of 120.degree. at the stator frequency. Switching control commands for electronic switches in the inverter are stored in a random access memory (RAM) and the locations of the RAM are successively read out in a cyclic manner, each bit of a given RAM location controlling a respective phase input of the motor. The DC power source preferably comprises rechargeable batteries and all but one of the electronic switches in the inverter can be disabled, the remaining electronic switch being part of a flyback DC-DC converter circuit for recharging the battery.

Slicker, James M.↗
NASA NTRS1984

Method and apparatus for pulse width modulation control of an AC induction motor

An inverter is connected between a source of DC power and a three-phase AC induction motor, and a micro-processor-based circuit controls the inverter using pulse width modulation techniques. In the disclosed method of pulse width modulation, both edges of each pulse of a carrier pulse train are equally modulated by a time proportional to sin .THETA., where .THETA. is the angular displacement of the pulse center at the motor stator frequency from a fixed reference point on the carrier waveform. The carrier waveform frequency is a multiple of the motor stator frequency. The modulated pulse train is then applied to each of the motor phase inputs with respective phase shifts of 120.degree. at the stator frequency. Switching control commands of electronic switches in the inverter are stored in a random access memory (RAM) and the locations of the RAM are successively read out in a cyclic manner, each bit of a given RAM location controlling a respective phase input of the motor. The DC power source preferably comprises rechargeable batteries and all but one of the electronic switches in the inverter can be disabled, the remaining electronic switch being part of a flyback DC-DC converter circuit for recharging the battery.

Geppert, Steven↗
DOE OSTI2014

Separated fringe packet observations with the Chara Array. II. ω Andromeda, HD 178911, and ξ Cephei

When observed with optical long-baseline interferometers, components of a binary star that are sufficiently separated produce their own interferometric fringe packets; these are referred to as separated fringe packet (SFP) binaries. These SFP binaries can overlap in angular separation with the regime of systems resolvable by speckle interferometry at single, large-aperture telescopes and can provide additional measurements for preliminary orbits lacking good phase coverage, help constrain elements of already established orbits, and locate new binaries in the undersampled regime between the bounds of spectroscopic surveys and speckle interferometry. In this process, a visibility calibration star is not needed, and the SFPs can provide an accurate vector separation. In this paper, we apply the SFP approach to ω Andromeda, HD 178911, and ξ Cephei with the CLIMB three-beam combiner at the CHARA Array. For these systems we determine component masses and parallax of 0.963 ± 0.049 M {sub ☉} and 0.860 ± 0.051 M {sub ☉} and 39.54 ± 1.85 mas for ω Andromeda, for HD 178911 of 0.802 ± 0.055 M {sub ☉} and 0.622 ± 0.053 M {sub ☉} with 28.26 ± 1.70 mas, and masses of 1.045 ± 0.031 M {sub ☉} and 0.408 ± 0.066 M {sub ☉} and 38.10 ± 2.81 mas for ξ Cephei.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2012

Wide-Field Imaging Interferometry Spatial-Spectral Image Synthesis Algorithms

Developed is an algorithmic approach for wide field of view interferometric spatial-spectral image synthesis. The data collected from the interferometer consists of a set of double-Fourier image data cubes, one cube per baseline. These cubes are each three-dimensional consisting of arrays of two-dimensional detector counts versus delay line position. For each baseline a moving delay line allows collection of a large set of interferograms over the 2D wide field detector grid; one sampled interferogram per detector pixel per baseline. This aggregate set of interferograms, is algorithmically processed to construct a single spatial-spectral cube with angular resolution approaching the ratio of the wavelength to longest baseline. The wide field imaging is accomplished by insuring that the range of motion of the delay line encompasses the zero optical path difference fringe for each detector pixel in the desired field-of-view. Each baseline cube is incoherent relative to all other baseline cubes and thus has only phase information relative to itself. This lost phase information is recovered by having point, or otherwise known, sources within the field-of-view. The reference source phase is known and utilized as a constraint to recover the coherent phase relation between the baseline cubes and is key to the image synthesis. Described will be the mathematical formalism, with phase referencing and results will be shown using data collected from NASA/GSFC Wide-Field Imaging Interferometry Testbed (WIIT).

Lyon, Richard G.↗
DOE OSTI2018

Dynamical Analysis of Three Distant Trans-Neptunian Objects with Similar Orbits

Here, this paper reports the discovery and orbital characterization of two extreme trans-Neptunian objects (ETNOs), 2016 QV 89 and 2016 QU 89 , which have orbits that appear similar to that of a previously known object, 2013 UH 15 . All three ETNOs have semimajor axes a ≈ 172 au and eccentricities e ≈ 0.77. The angular elements (i, ω, Ω) vary by 6°, 15°, and 49°, respectively, between the three objects. The two new objects add to the small number of TNOs currently known to have semimajor axes between 150 and 250 au, and they serve as an interesting dynamical laboratory to study the outer realm of our solar system. Using a large ensemble of numerical integrations, we find that the orbits are expected to reside in close proximity in the (a, e) phase plane for roughly 100 Myr before diffusing to more separated values. We find that an explanation for the orbital configuration of the bodies as a collision product is disfavored. We then explore other scenarios that could influence their orbits. With aphelion distances over 300 au, the orbits of these ETNOs extend far beyond the classical Kuiper Belt and an order of magnitude beyond Neptune. As a result, their orbital dynamics can be affected by the proposed new solar system member, referred to as Planet Nine in this work. With perihelion distances of 35–40 au, these orbits are also influenced by resonant interactions with Neptune. Furthermore, a full assessment of any possible new solar system planets must thus take into account this emerging class of TNOs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Visualization of fast ion phase-space flow in plasmas well-below, near and well-above Alfvén eigenmode stability threshold in tokamak

Abstract Transport of fast ions along certain local phase space paths, referred to as fast ion phase-space flow, has been systematically measured by an imaging neutral particle analyzer (INPA) in three plasma regimes, which are well-below, near, and well-above the Alfvén eigenmode stability threshold (Du et al 2021 Phys. Rev. Lett. 127 235002). (1) In plasmas well-below the Alfvén eignenmodes (AE) stability threshold, fast ions are well-confined on passing particle orbits without noticeable transport over the phase space. The observed INPA images agree well with the synthetic INPA images, using the fast ion distribution predicted by neoclassical theory. (2) In plasmas near the AE stability threshold, INPA images in the presence of AE activity moderately deviate from those without AE activity. The image difference can be well interpreted by AE-driven, phase-space fast ion flow. Paths of this flow over the velocity space (or streamlines) are reconstructed by the intersection lines of curved E ʹ and µ surfaces, referred to as E ʹ and µ line (where E ′ ≡ E − ( ω / n ) P ζ ; E , P ζ and µ are the energy, canonical toroidal momentum and magnetic moment of ions; ω and n are the angular frequency and toroidal mode number of AEs, respectively). Resonant fast ions move radially inward by gaining energy and move radially outward by losing energy and the trajectory well aligns with the E ʹ and µ lines that pass through the mode resonances near the injection energy of neutral beams. (3) In plasmas well-above the AE stability threshold, fast ion phase-space dynamics shows additional features. Fast ions are transported out of the birth positions so promptly along the streamlines that the slowing-down process from the injection energy is not observable, exhibiting strong critical gradient behavior at local phase space. As a result, the increase of electron temperature is very small, in spite of an increase of beam power by ∼ 45 % . It should be emphasized that the directions of phase-space transport, induced by AEs with different frequencies, structures and mode numbers, do not largely differ.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2012

Absolute Position of Targets Measured Through a Chamber Window Using Lidar Metrology Systems

Lidar is a useful tool for taking metrology measurements without the need for physical contact with the parts under test. Lidar instruments are aimed at a target using azimuth and elevation stages, then focus a beam of coherent, frequency modulated laser energy onto the target, such as the surface of a mechanical structure. Energy from the reflected beam is mixed with an optical reference signal that travels in a fiber path internal to the instrument, and the range to the target is calculated based on the difference in the frequency of the returned and reference signals. In cases when the parts are in extreme environments, additional steps need to be taken to separate the operator and lidar from that environment. A model has been developed that accurately reduces the lidar data to an absolute position and accounts for the three media in the testbed air, fused silica, and vacuum but the approach can be adapted for any environment or material. The accuracy of laser metrology measurements depends upon knowing the parameters of the media through which the measurement beam travels. Under normal conditions, this means knowledge of the temperature, pressure, and humidity of the air in the measurement volume. In the past, chamber windows have been used to separate the measuring device from the extreme environment within the chamber and still permit optical measurement, but, so far, only relative changes have been diagnosed. The ability to make accurate measurements through a window presents a challenge as there are a number of factors to consider. In the case of the lidar, the window will increase the time-of-flight of the laser beam causing a ranging error, and refract the direction of the beam causing angular positioning errors. In addition, differences in pressure, temperature, and humidity on each side of the window will cause slight atmospheric index changes and induce deformation and a refractive index gradient within the window. Also, since the window is a dispersive media, the effect of both phase and group indices have to be considered. Taking all these factors into account, a method was developed to measure targets through multiple regions of different materials and produce results that are absolute measurements of target position in three-dimensional space, rather than simply relative position. The environment in which the lidar measurements are taken must be broken down into separate regions of interest and each region solved for separately. In this case, there were three regions of interest: air, fused silica, and vacuum. The angular position of the target inside the chamber is solved using only phase index and phase velocity, while the ranging effects due to travel from air to glass to vacuum/air are solved with group index and group velocity. When all parameters are solved simultaneously, an absolute knowledge of the position of each target within an environmental chamber can be derived. Novel features of this innovation include measuring absolute position of targets through multiple dispersive and non-dispersive media, deconstruction of lidar raw data from a commercial off-the-shelf unit into reworkable parameters, and use of group velocities to reduce range data. Measurement of structures within a vacuum chamber or other harsh environment, such as a furnace, may now be measured as easily as if they were in an ambient laboratory. This analysis permits transformation of the raw data into absolute spatial units (e.g., mm). This technique has also been extended to laser tracker, theodolite, and cathetometer measurements through refractive media.

Kubalak, David↗
DOE OSTI2022

The 2022 magneto-optics roadmap

Abstract Magneto-optical (MO) effects, viz. magnetically induced changes in light intensity or polarization upon reflection from or transmission through a magnetic sample, were discovered over a century and a half ago. Initially they played a crucially relevant role in unveiling the fundamentals of electromagnetism and quantum mechanics. A more broad-based relevance and wide-spread use of MO methods, however, remained quite limited until the 1960s due to a lack of suitable, reliable and easy-to-operate light sources. The advent of Laser technology and the availability of other novel light sources led to an enormous expansion of MO measurement techniques and applications that continues to this day (see section 1). The here-assembled roadmap article is intended to provide a meaningful survey over many of the most relevant recent developments, advances, and emerging research directions in a rather condensed form, so that readers can easily access a significant overview about this very dynamic research field. While light source technology and other experimental developments were crucial in the establishment of today’s magneto-optics, progress also relies on an ever-increasing theoretical understanding of MO effects from a quantum mechanical perspective (see section 2), as well as using electromagnetic theory and modelling approaches (see section 3) to enable quantitatively reliable predictions for ever more complex materials, metamaterials, and device geometries. The latest advances in established MO methodologies and especially the utilization of the MO Kerr effect (MOKE) are presented in sections 4 (MOKE spectroscopy), 5 (higher order MOKE effects), 6 (MOKE microscopy), 8 (high sensitivity MOKE), 9 (generalized MO ellipsometry), and 20 (Cotton–Mouton effect in two-dimensional materials). In addition, MO effects are now being investigated and utilized in spectral ranges, to which they originally seemed completely foreign, as those of synchrotron radiation x-rays (see section 14 on three-dimensional magnetic characterization and section 16 on light beams carrying orbital angular momentum) and, very recently, the terahertz (THz) regime (see section 18 on THz MOKE and section 19 on THz ellipsometry for electron paramagnetic resonance detection). Magneto-optics also demonstrates its strength in a unique way when combined with femtosecond laser pulses (see section 10 on ultrafast MOKE and section 15 on magneto-optics using x-ray free electron lasers), facilitating the very active field of time-resolved MO spectroscopy that enables investigations of phenomena like spin relaxation of non-equilibrium photoexcited carriers, transient modifications of ferromagnetic order, and photo-induced dynamic phase transitions, to name a few. Recent progress in nanoscience and nanotechnology, which is intimately linked to the achieved impressive ability to reliably fabricate materials and functional structures at the nanoscale, now enables the exploitation of strongly enhanced MO effects induced by light–matter interaction at the nanoscale (see section 12 on magnetoplasmonics and section 13 on MO metasurfaces). MO effects are also at the very heart of powerful magnetic characterization techniques like Brillouin light scattering and time-resolved pump-probe measurements for the study of spin waves (see section 7), their interactions with acoustic waves (see section 11), and ultra-sensitive magnetic field sensing applications based on nitrogen-vacancy centres in diamond (see section 17). Despite our best attempt to represent the field of magneto-optics accurately and do justice to all its novel developments and its diversity, the research area is so extensive and active that there remains great latitude in deciding what to include in an article of this sort, which in turn means that some areas might not be adequately represented here. However, we feel that the 20 sections that form this 2022 magneto-optics roadmap article, each written by experts in the field and addressing a specific subject on only two pages, provide an accurate snapshot of where this research field stands today. Correspondingly, it should act as a valuable reference point and guideline for emerging research directions in modern magneto-optics, as well as illustrate the directions this research field might take in the foreseeable future.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1999

Directional abnormalities of vestibular and optokinetic responses in cerebellar disease

Directional abnormalities of vestibular and optokinetic responses in patients with cerebellar degeneration are reported. Three-axis magnetic search-coil recordings of the eye and head were performed in eight cerebellar patients. Among these patients, examples of directional cross-coupling were found during (1) high-frequency, high-acceleration head thrusts; (2) constant-velocity chair rotations with the head fixed; (3) constant-velocity optokinetic stimulation; and (4) following repetitive head shaking. Cross-coupling during horizontal head thrusts consisted of an inappropriate upward eye-velocity component. In some patients, sustained constant-velocity yaw-axis chair rotations produced a mixed horizontal-torsional nystagmus and/or an increase in the baseline vertical slow-phase velocity. Following horizontal head shaking, some patients showed an increase in the slow-phase velocity of their downbeat nystagmus. These various forms of cross-coupling did not necessarily occur to the same degree in a given patient; this suggests that different mechanisms may be responsible. It is suggested that cross-coupling during head thrusts may reflect a loss of calibration of brainstem connections involved in the direct vestibular pathways, perhaps due to dysfunction of the flocculus. Cross-coupling during constant-velocity rotations and following head shaking may result from a misorientation of the angular eye-velocity vector in the velocity-storage system. Finally, responses to horizontal optokinetic stimulation included an inappropriate torsional component in some patients. This suggests that the underlying organization of horizontal optokinetic tracking is in labyrinthine coordinates. The findings are also consistent with prior animal-lesion studies that have shown a role for the vestibulocerebellum in the control of the direction of the VOR.

NASA Discipline Neuroscience↗
DOE OSTI2022

ORNL_AISD_NiNb

This dataset describes the nickel-niobium solid solution binary alloy, where the two constituent elements nickel (Ni) and niobium (Nb) are randomly placed on an underlying crystal lattice. This dataset for nickel-niobium (Ni-Nb) alloys available includes the formation energy and bulk modulus for each crystal structure. Each atomic sample has a disordered phase which is obtained starting from an initial regular crystal structure of type body-centered cubic (BCC), face-centered cubic (FCC), or hexagonal compact packed (HCP). The geometry optimization ensures that all the alloy samples reached the equilibrium with negative formation energy. We perform geometry optimizations using the LAMMPS simulation package [1], a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. We utilized the embedded atom model (EAM) potential for Ni and Nb developed in a previous study [2]. The potential could describe behaviors of the liquid and solid phases of Ni-Nb alloy. The structural factors and angular distributions of three atoms are well-matched with X-ray and ab initio-based molecular dynamics data. We prepared the three different crystals with different initial lattice parameters (3.52 Ã… for FCC, 3.32 Ã… for BCC, and 3.5 Ã… for HCP). We performed energy minimization in two steps. Firstly, we minimized the structures with an isotropic unit cell to minimize the side effects from our arbitrary lattice parameters for all other compositions. Then, we applied geometry optimization with a triclinic (non-orthogonal) unit cell to fully minimize the stress components to calculate the elastic constants. In this procedure, we chose 10,000 as the maximum number of allowable steps aimed at obtaining fully relaxed atomic geometries. The dataset consists of three sets of crystal structures. The first set contains 46,086 irregular crystal structures, each of them with 54 atoms, obtained through optimization starting from a regular BCC crystal structure. The second set contains 24,543 irregular crystal structures, each of them with 32 atoms, obtained through optimization starting from a regular FCC crystal structure. The third set contains 39,303 irregular crystal structures, each of them with 48 atoms, obtained through optimization starting from a regular HCP crystal structure. The atomic configurations within each set span the possible compositional range. The three sets have been unified in a global dataset, which is extremely heterogeneous in terms of crystal structures, lattice volumes, and atomic configurations. Organization of files inside the dataset: the dataset contains three subdirectories called • BCC_opt • FCC_opt • HCP_opt based on the type of initial regular structure used to start the geometry optimization. Inside each of these folders, every atomic structure is identified by a string “A_B_Câ€, where A denotes the number of Nb in the system, B denotes index of structure with a given Nb number, and C denotes the total number of structures generated with a given Nb number. For each optimized crystal structure identified by the unique string of characters “A_B_Câ€, three files are provided: • A_B_C_opt.xyz: The optimized geometries in xyz format • A_B_C_opt.cfg: The optimized geometries in cfg format. It includes cell information and atomic energy, and forces calculated from LAMMPS. • A_B_C.elastic: Raw data of 21 elastic constants from LAMMPS output. • A_B_C.bulk: Calculated upper and lower bounds of bulk modulus and averaged one based on Voigt-Reuss-Hill approach from *.elastic. References: [1] A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, and S. J. Plimpton. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comp. Phys. Comm., 271:108171, 2022. [2] Y Zhang, R Ashcraft, MI Mendelev, CZ Wang, and KF Kelton. Experimental and molecular dynamics simulation study of structure of liquid and amorphous ni62nb38 alloy. The Journal of chemical physics, 145(20):204505, 2016.

36 MATERIALS SCIENCE↗