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DOE OSTI2025

Benchmarking Density Functional Theory Methods for Efficient Calculations of a Strongly Correlated Li 1– x Ni 1– y O 2−δ System

Transition metal oxides (TMOs), such as LiNiO 2 , are promising candidates for energy storage and electronic devices due to their unique electronic properties, exceptional physical and chemical characteristics, and ability to adopt multiple oxidation states. However, accurately predicting their properties using mean-field density functional theory (DFT) is challenging due to the presence of strongly correlated d-electrons and the complex interplay between their structural, electronic, and magnetic responses. These challenges are further exacerbated by the need to model defects, surfaces, and interfaces, which require computationally efficient, large-scale simulations. To address these issues, we carry out a benchmark study on the Li 1–x NiO 2 system, evaluating the performance of several popular functionals. Our findings demonstrate that combining SCAN functional relaxation with single-step HSE calculations provides a practical and scalable computational strategy. This approach balances accuracy and efficiency, enabling high-throughput simulations of strongly correlated TMOs and improved predictive modeling capability of TMOs for practical applications.

25 ENERGY STORAGE↗

DOE OSTI2022

Combined thermographic phosphor and digital image correlation (TP + DIC) for simultaneous temperature and strain measurements

We report thermographic phosphors (TP) are combined with stereo digital image correlation (DIC) in a novel diagnostic, TP + DIC, to measure full-field surface strains and temperatures simultaneously. The TP + DIC method is presented, including corrections for nonlinear CMOS camera detectors and generation of pixel-wise calibration curves to relate the known temperature to the ratio of pixel intensities between two distinct wavelength bands. Additionally, DIC is employed not only for strain measurements but also for accurate image registration between the two cameras for the two-colour ratio method approach of phosphoric thermography. TP + DIC is applied to characterize the thermo-mechanical response of 304L stainless steel dog bones during tensile testing at different strain rates. The dog bones are patterned for DIC with Mg 3 F 2 GeO 4 :Mn (MFG) via aerosol deposition through a shadow mask. Temperatures up to 425°K (150°C) and strains up to 1.0 mm/mm are measured in the localized necking region, with conservative noise levels of 10°K and 0.01 mm/mm or less. Finally, TP + DIC is compared to the more established method of combining infrared (IR) thermography with DIC (IR + DIC), with results agreeing favourably. Three topics of continued research are identified, including cracking of the aerosol-deposited phosphor DIC features, incomplete illumination for pixels on the border of the phosphor features, and phosphor emission evolution as a function of applied substrate strain. This work demonstrates the combination of phosphor thermography and DIC and lays the foundation for further development of TP + DIC for testing in combined thermo-mechancial environments.

304L stainless steel↗

DOE OSTI2025

Dilute Paramagnetism and Non-Trivial Topology in Quasicrystal Approximant Fe4Al13

A very fundamental property of both weakly and strongly interacting materials is the nature of their magnetic response. In this work, we detail the growth of crystals of the quasicrystal approximant Fe4Al13 with an Al flux solvent method. We characterize our samples using electrical transport and heat capacity, yielding results consistent with a simple non-magnetic metal. However, magnetization measurements portray an extremely unusual response for a dilute paramagnet and do not exhibit the characteristic Curie behavior expected for a weakly interacting material at high temperature. Electronic structure calculations confirm metallic behavior but also indicate that each isolated band near the Fermi energy hosts non-trivial topologies, including strong, weak, and nodal components, with resultant topological surface states distinguishable from bulk states on the (001) surface. With half-filled flat bands apparent in the calculation, but an absence of long-range magnetic order, the unusual quasi-paramagnetic response suggests the dilute paramagnetic behavior in this quasicrystal approximant is surprising and may serve as a test of the fundamental assumptions that are taken for granted for the magnetic response of weakly interacting systems.

Avers, Keenan E. (ORCID:0000000223441939)↗

NASA NTRS1984

Correlating rainfall with remotely sensed microwave radiation using physically based models

This simulation study evaluates the response of a 21-cm radiometer, measuring the radiation emitted by a bare soil, to varying accumulations of rain. It is shown that correlations between the decrease in emissivity after a rain storm and the total accumulation depend strongly on the physical characteristics of the soil which affect its capacity to hold water. These are primarily soil texture and pre-rain soil moisture. A method is also discussed which would use the numerical models with remotely sensed microwave brightness and surface physical temperatures, along with conventional weather data, to estimate the total accumulation.

Camillo, P. J.↗

NASA NTRS1990

Two-dimensional surface strain measurement based on a variation of Yamaguchi's laser-speckle strain gauge

A novel optical method of measuring 2-D surface strain is proposed. Two linear strains along orthogonal axes and the shear strain between those axes is determined by a variation of Yamaguchi's laser-speckle strain gage technique. It offers the advantages of shorter data acquisition times, less stringent alignment requirements, and reduced decorrelation effects when compared to a previously implemented optical strain rosette technique. The method automatically cancels the translational and rotational components of rigid body motion while simplifying the optical system and improving the speed of response.

Barranger, John P.↗

NASA NTRS1990

Two-dimensional surface strain measurement based on a variation of Yamaguchi's laser-speckle strain gauge

Barranger, John P.↗

NASA NTRS2001

Full Envelope Reconfigurable Control Design for the X-33 Vehicle

In the event of a control surface failure, the purpose of a reconfigurable control system is to redistribute the control effort among the remaining working surfaces such that satisfactory stability and performance are retained. An Off-line Nonlinear General Constrained Optimization (ONCO) approach was used for the reconfigurable X-33 control design method. Three example failures are shown using a high fidelity 6 DOF simulation (case I ascent with a left body flap jammed at 25 deg.; case 2 entry with a right inboard elevon jam at 25 deg.; and case 3, landing (TAEM) with a left rudder jam at -30 deg.) Failure comparisons between responses with the nominal controller and reconfigurable controllers show the benefits of reconfiguration. Single jam aerosurface failures were considered, and failure detection and identification is considered accomplished in the actuator controller. The X-33 flight control system will incorporate reconfigurable flight control in the baseline system.

Cotting, M. Christopher↗

NASA NTRS1987

Advanced turboprop wing installation effects measured by unsteady blade pressure and noise

A single rotation model propeller (SR-7A) was tested at simulated takeoff/approach conditions (Mach 0.2), in the NASA Lewis 9- by 15-Ft Anechoic Wind Tunnel. Both unsteady blade surface pressures and noise measurements were made for a tractor configuration with propeller/straight wing and propeller alone configurations. The angle between the wing chord and propeller axis (droop angle) was varied along with the wing angle of attack to determine the effects on noise and unsteady loading. A method was developed that uses unsteady blade pressure measurements to provide a quantitative indication of propeller inflow conditions, at least for a uniform (across the propeller disk) inflow angle. The wing installation caused a nearly uniform upwash at the propeller inlet as evidenced by the domination of the pressure spectra by the first shaft order. This inflow angle increased at a rate of almost 150 percent of that of the wing angle-of-attack for a propeller-wing spacing of 0.54 wing chords at a constant droop angle. The flyover noise, as measured by the maximum blade passing frequency level, correlates closely with the propeller inflow angle (approx. 0.6 dB per degree of inflow angle) for all droop angles and wing angles of attack tested, including the propeller alone data. Large changes in the unsteady pressure responses on the suction surface of the blade were observed as the advance ratio was varied. The presence of a leading edge vortex may explain this behavior since changes in the location of this vortex would change with loading (advance ratio).

Heidelberg, Laurence J.↗

NASA NTRS1987

Advanced turboprop wing installation effects measured by unsteady blade pressure and noise

Heidelberg, Laurence J.↗

DOE OSTI2021

The In Situ Ion Irradiation Toolbox: Time-Resolved Structure and Property Measurements

Abstract The dynamic interactions of ions with matter drive a host of complex evolution mechanisms, requiring monitoring on short spatial and temporal scales to gain a full picture of a material response. Understanding the evolution of materials under ion irradiation and displacement damage is vital for many fields, including semiconductor processing, nuclear reactors, and space systems. Despite materials in service having a dynamic response to radiation damage, typical characterization is performed post-irradiation, washing out all information from transient processes. Characterizing active processes in situ during irradiation allows the mechanisms at play during the dynamic ion-material interaction process to be deciphered. In this review, we examine the in situ characterization techniques utilized for examining material structure, composition, and property evolution under ion irradiation. Covering analyses of microstructure, surface composition, and material properties, this work offers a perspective on the recent advances in methods for in situ monitoring of materials under ion irradiation, including a future outlook examining the role of complementary and combined characterization techniques in understanding dynamic materials evolution.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Highly Rectifying Fluidic Diodes Based on Asymmetric Layer-by-Layer Nanofilms on Nanochannel Membranes

Nanochannel-based fluidic diodes display ion selectivity and ion-current rectification (ICR), which may prove important in energy harvesting and biosensors. This paper reports asymmetric functionalization of the outer surface of a flexible nanochannel polymer membrane to create fluidic diodes that give ICR. Layer-by-layer (LbL) adsorption with cross-linking of only the underlying part of the polyelectrolyte nanofilm leads to a porosity step across the film. The combination of a high effective surface-charge density and the porosity step in the film leads to a remarkable maximum ICR factor of ~200 with a pH gradient across the film. Incorporation of pH-sensitive polyelectrolyte components enables the ICR factor to increase an order of magnitude on going from pH 8 to pH 3. Furthermore, the coated membrane shows excellent anion-selectivity. Thus, LbL adsorption with partial cross-linking provides a simple method for creating coated nanochannel membranes that serve as pH-responsive ionic diodes for potential chemical/biosensors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1977

Effect of Vibration on Retention Characteristics of Screen Acquisition Systems

An analytical and experimental investigation of the effect of vibration on the retention characteristics of screen acquisition systems was performed. The functioning of surface tension devices using fine-mesh screens requires that the pressure differential acting on the screen be less than its pressure retention capability. When exceeded, screen breakdown will occur and gas-free expulsion of propellant will no longer be possible. An analytical approach to predicting the effect of vibration was developed. This approach considers the transmission of the vibration to the screens of the device and the coupling of the liquid and the screen in establishing the screen response. A method of evaluating the transient response of the gas/liquid interface within the screen was also developed.

Tegart, J. R.↗

NASA NTRS1989

Flutter of a Low-Aspect-Ratio Rectangular Wing

A flutter test of a low-aspect-ratio rectangular wing was conducted in the Langley Transonic Dynamics Tunnel (TDT). The model used in this flutter test consisted of a rigid wing mounted to the wind-tunnel wall by a flexible, rectangular beam. The flexible support shaft was connected to the wing root and was cantilever mounted to the wind-tunnel wall. The wing had an aspect ratio of 1.5 based on the wing semispan and an NACA 64A010 airfoil shape. The flutter boundary of the model was determined for a Mach number range of 0.5 to 0.97. The shape of the transonic flutter boundary was determined. Actual flutter points were obtained on both the subsonic and supersonic sides of the flutter bucket. The model exhibited a deep transonic flutter bucket over a narrow range of Mach number. At some Mach numbers, the flutter conditions were extrapolated using a subcritical response technique. In addition to the basic configuration, modifications were made to the model structure such that the first bending frequency was changed without significantly affecting the first torsion frequency. The experiment showed that increasing the bending stiffness of the model support shaft through these modifications lowered the flutter dynamic pressure. Flutter analysis was conducted for the basic model as a comparison with the experimental results. This flutter analysis was conducted with subsonic lifting-surface (kernel function) aerodynamics using the k method for the flutter solution.

Cole, Stanley R.↗

NASA NTRS1991

Mechanical characterization and modeling of non-linear deformation and fracture of a fiber reinforced metal matrix composite

The nonlinear anisotropic mechanical behavior of an aluminum alloy metal matrix composite reinforced with continuous alumina fibers was determined experimentally. The mechanical behavior of the composite were modeled by assuming that the composite has a periodical microstructure. The resulting unit cell problem was solved with the finite element method. Excellent agreement was found between theoretically predicted and measured stress-strain responses for various tensile and shear loadings. The stress-strain responses for transverse and inplane shear were found to be identical and this will provide a simplification of the constitutive equations for the composite. The composite has a very low ductility in transverse tension and a limited ductility in transverse shear that was correlated to high hydrostatic stresses that develop in the matrix. The shape of the initial yield surface was calculated and good agreement was found between the calculated shape and the experimentally determined shape.

Jansson, S.↗

NASA NTRS2003

Reliability Sensitivity Analysis and Design Optimization of Composite Structures Based on Response Surface Methodology

This report discusses the development and application of two alternative strategies in the form of global and sequential local response surface (RS) techniques for the solution of reliability-based optimization (RBO) problems. The problem of a thin-walled composite circular cylinder under axial buckling instability is used as a demonstrative example. In this case, the global technique uses a single second-order RS model to estimate the axial buckling load over the entire feasible design space (FDS) whereas the local technique uses multiple first-order RS models with each applied to a small subregion of FDS. Alternative methods for the calculation of unknown coefficients in each RS model are explored prior to the solution of the optimization problem. The example RBO problem is formulated as a function of 23 uncorrelated random variables that include material properties, thickness and orientation angle of each ply, cylinder diameter and length, as well as the applied load. The mean values of the 8 ply thicknesses are treated as independent design variables. While the coefficients of variation of all random variables are held fixed, the standard deviations of ply thicknesses can vary during the optimization process as a result of changes in the design variables. The structural reliability analysis is based on the first-order reliability method with reliability index treated as the design constraint. In addition to the probabilistic sensitivity analysis of reliability index, the results of the RBO problem are presented for different combinations of cylinder length and diameter and laminate ply patterns. The two strategies are found to produce similar results in terms of accuracy with the sequential local RS technique having a considerably better computational efficiency.

Rais-Rohani, Masoud↗

NASA NTRS2011

Initial Assessment of Acoustic Source Visibility with a 24-Element Microphone Array in the Arnold Engineering Development Center 80- by 120-Foot Wind Tunnel at NASA Ames Research Center

Measurements of background noise were recently obtained with a 24-element phased microphone array in the test section of the Arnold Engineering Development Center 80- by120-Foot Wind Tunnel at speeds of 50 to 100 knots (27.5 to 51.4 m/s). The array was mounted in an aerodynamic fairing positioned with array center 1.2m from the floor and 16 m from the tunnel centerline, The array plate was mounted flush with the fairing surface as well as recessed in. (1.27 cm) behind a porous Kevlar screen. Wind-off speaker measurements were also acquired every 15 on a 10 m semicircular arc to assess directional resolution of the array with various processing algorithms, and to estimate minimum detectable source strengths for future wind tunnel aeroacoustic studies. The dominant background noise of the facility is from the six drive fans downstream of the test section and first set of turning vanes. Directional array response and processing methods such as background-noise cross-spectral-matrix subtraction suggest that sources 10-15 dB weaker than the background can be detected.

Horne, William C.↗

NASA NTRSDate not supplied

Characterization of Photodegredation in Unsteady Pressure-Sensitive Paint Under Varying Pressures

The lifetime and intensity techniques are two distinct methods used to measure the surface pressure of wind tunnel models with pressure-sensitive paint (PSP). When exposed to 405 nm light for extended periods, both the luminescence and the lifetime ratio were observed to decrease, affecting perceived pressure values. To help further the implementation of the unsteady pressure-sensitive paint (uPSP), this paper describes the efforts to characterize how photo degradation affects the intensity of the paint signal and its lifetime ratio, as well as the intensity calibration's response and how these changes vary with different pressure environments. It was found that the paint photo degrades at different rates depending on the partial pressure of oxygen during excitation. It was also found that the calibration curves exhibit greater changes when exposed to excitation light in higher pressure environments, both indicating photo degradation due to photo decomposition and photo-oxidation processes. These effects are observed on models in a subsonic 14” × 14” wind tunnel as well as a large-scale 11’ x 11’ transonic wind tunnel. The work provides analysis into the photo degradation behavior of PSP and uPSP, paving the way to reduce the error in pressure measurements obtained through these techniques.

Pressure-Sensitive Paint↗

NASA NTRS2017

Device and Method of Scintillating Quantum Dots for Radiation Imaging

A radiation imaging device includes a radiation source and a micro structured detector comprising a material defining a surface that faces the radiation source. The material includes a plurality of discreet cavities having openings in the surface. The detector also includes a plurality of quantum dots disclosed in the cavities. The quantum dots are configured to interact with radiation from the radiation source, and to emit visible photons that indicate the presence of radiation. A digital camera and optics may be used to capture images formed by the detector in response to exposure to radiation.

Burke, Eric R.↗