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At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Single-molecule magnet Mn 12 on GaAs-supported graphene: Gate field effects from first principles

In this work, we study gate field effects on the Mn 12 O 12 (COOH) 16 (H 2 O) 4 | graphene | GaAs heterostructure via first-principles calculations. We find that under moderate doping levels electrons can be added to but not taken from the single-molecule magnet Mn 12 O 12 (COOH) 16 (H 2 O) 4 (Mn 12 ). The magnetic anisotropy energy (MAE) of Mn 12 decreases as the electron doping level increases, due to electron transfer from graphene to Mn 12 and change in the band alignment between Mn 12 and graphene. At an electron doping level of -5.00×10 13 cm -2 , the MAE decreases by about 18% compared with zero doping. The band alignment between graphene and GaAs is more sensitive to electron doping than to hole doping, since the valence band of GaAs is close to the Fermi level. The GaAs substrate induces a small band gap in the supported graphene under zero gate field and a nearly strain-free configuration. Finally, we propose a vertical tunnel junction for probing the gate dependence of MAE via electron transport measurements.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1985

Tectonic determinations of lithospheric thickness on Ganymede and Callisto

The concept of the Maxwell time of a viscoelastic material (4.5) is used in conjunction with calculated thermal profiles to evaluate the significance of tectonic estimates of lithospheric thickness. Thermal lithospheric thicknesses provide fundamental constraints on planetary thermal histories that complement the constraints provided by dateable surface deposits of endogenic origin. Lithospheric constraints are of particular value on the icy satellites where our understanding of both rheology and surface ages is considerably poorer than it is for the terrestrial planets. Certain extensional tectonic features can and have been used to estimate lithospheric thicknesses on Ganymede and Callisto. These estimates, however, refer to the depth of the elastic lithosphere defined by the zone of brittle failure. The relation between the elastic lithosphere and the thermal lithosphere (generally defined by the zone of conductive heat transport) is not straightforward, because the depth of brittle failure depends not only on the thermal profile, but also on rheology and strain rate (or the characteristic time over which stresses build towards failure). Characteristic time considerations are not trivial in this context because stresses generating brittle failure on the icy satellites may be produced by impacts, with characteristic times of seconds to days, or by geologic processes with time scales of hundreds of millions of years.

Croft, S. K.↗
NASA NTRS1989

Results of inphase axial-torsional fatigue experiments on 304 stainless steel

A series of axial-torsional, inphase, strain-controlled, low-cycle fatigue tests were performed at room temperature on tubular specimens of 304 stainless steel. The program was conducted in cooperation with the task group on multiaxial fatigue research of ASTM committee E-09. The objective was to quantify the variability in multiaxial test results among several laboratories. Only included is data which was generated at the NASA Lewis Research Center's High Temperature Fatigue and Structures Laboratory. The experimental equipment and procedures used are described. The tubular specimens were polished on the outer surface to aid in the use of a cellulose film surface replication technique for crack detection. However, cracking initiated predominantly on the internal surface for all specimens. Honing of the bore of the tubular specimens lessened but did not entirely eliminate this problem. The observed fatigue lives are compared with lives calculated from three multiaxial life models. Constants for the life prediction models were obtained from uniaxial and torsional tests performed on the same heat of material. The observed fatigue lives agreed with calculated lives to within a factor of two for all but one of the life prediction models.

Bonacuse, Peter J.↗
NASA NTRS1992

Viscosity determinations of some frictionally generated silicate melts: Implications for slip zone rheology during impact-induced faulting

Analytical scanning electron microscopy, using combined energy dispersive and wavelength dispersive spectrometry, was used to determine the major-element compositions of some natural and artificial glasses and their crystalline equivalents derived by the frictional melting of acid to intermediate protoliths. The major-element compositions are used to calculate the viscosities of their melt precursors using the model of Shaw at temperatures of 800-1400 C, with Fe(2+)/Fe(tot) = 0.5 and for 1-3 wt percent H2O. These results are then modified to account for suspension effects in order to determine viscosities. The results have implications for the generation of pseudotachylitic breccias as seen in the basement lithologies of the Sudbury and Vredefort structures and possibly certain dimict lunar breccias. Many of these breccias show similarities with the more commonly developed pseudotachylite fault and injection veins seen in endogenic fault zones that typically occur in thicknesses of a few centimeters or less. The main difference is one of scale: Impact-induced pseudotachylite breccias can attain several meters in thickness. This would suggest that they were generated under exceptionally high slip rates and hence high strain rates and that the friction melts generated possessed extremely low viscosities.

Spray, John G.↗
DOE OSTI2022

Mutations of Omicron Variant at the Interface of the Receptor Domain Motif and Human Angiotensin-Converting Enzyme-2

The most recent Omicron variant of SARS-CoV-2 has caused global concern and anxiety. The only thing certain about this strain, with a large number of mutations in the spike protein, is that it spreads quickly, seems to evade immune defense, and mitigates the benefits of existing vaccines. Based on the ultra-large-scale ab initio computational modeling of the receptor binding motif (RBM) and the human angiotensin-converting enzyme-2 (ACE2) interface, we provide the details of the effect of Omicron mutations at the fundamental atomic scale level. In-depth analysis anchored in the novel concept of amino acid-amino acid bond pair units (AABPU) indicates that mutations in the Omicron variant are connected with (i) significant changes in the shape and structure of AABPU components, together with (ii) significant increase in the positive partial charge, which facilitates the interaction with ACE2. We have identified changes in bonding due to mutations in the RBM. The calculated bond order, based on AABPU, reveals that the Omicron mutations increase the binding strength of RBM to ACE2. Our findings correlate with and are instrumental to explain the current observations and can contribute to the prediction of next potential new variant of concern.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

A methodology to predict damage initiation, damage growth and residual strength in titanium matrix composites

In this research, a methodology to predict damage initiation, damage growth, fatigue life, and residual strength in titanium matrix composites (TMC) is outlined. Emphasis was placed on micromechanics-based engineering approaches. Damage initiation was predicted using a local effective strain approach. A finite element analysis verified the prevailing assumptions made in the formulation of this model. Damage growth, namely, fiber-bridged matrix crack growth, was evaluated using a fiber bridging (FB) model which accounts for thermal residual stresses. This model combines continuum fracture mechanics and micromechanics analyses yielding stress-intensity factor solutions for fiber-bridged matrix cracks. It is assumed in the FB model that fibers in the wake of the matrix crack are idealized as a closure pressure, and an unknown constant frictional shear stress is assumed to act along the debond length of the bridging fibers. This frictional shear stress was used as a curve fitting parameter to the available experimental data. Fatigue life and post-fatigue residual strength were predicted based on the axial stress in the first intact 0 degree fiber calculated using the FB model and a three-dimensional finite element analysis.

Bakuckas, J. G., Jr.↗
DOE OSTI2023

Full-Field Strain Measurement Integrated with Two Dimension Regression Analysis to Evaluate the Bi-Modulus Elastic Properties of Isotropic and Transversely Isotropic Materials

Background: Measuring the physical properties of shale is critical for optimizing engineering activities such as geothermal energy generation and hydraulic fracturing. Shale is a transversely isotropic material. Furthermore, this material can also include micro and macro cracks at different locations and orientations that cause it to behave differently under tensile or compressive loading. Objective: In this work, a combined experimental–numerical approach is proposed to evaluate the bi-modulus elastic properties of isotropic and transversely isotropic materials. Methods: Full-field strain measurements for a circular disk under diametral compression are integrated with a regression analysis technique to evaluate the elastic properties of bi-modulus materials subjected to tensile and compressive loads using two loading configurations on the same specimen. Digital Image Correlation (DIC) is used to measure the full-field strains. Subsequently, in the case of an isotropic material, a linear least-squares approach is utilized to process the experimentally determined strains in conjunction with analytical expressions of the stress fields (in terms of far-field loading) to determine the elastic modulus E, the shear modulus G, and the Poisson’s ratio $v$. In the case of a transversely isotopic material, such as shale, a finite element model is implemented to determine the stress fields (again in terms of far-field loading), which is followed by repeating the previous regression analysis in an iterative process to estimate the elastic parameters. Results: The results show that the proposed technique successfully provides a complete set of elastic properties as a function of both the loading condition and the principal material directions. The technique is validated by measurements on a known isotropic material and then applied to determine the properties of shale. Conclusion: In this work, the proposed approach is successfully used to calculate the bi-modulus elastic response of poly(methyl meth- acrylate) (PMMA) and shale. As expected, PMMA exhibits an isotropic response with no bi-modulus effect, however, shale exhibits both transverse isotropy and a bi-modulus effect. Therefore, this approach holds promise for investigating the elastic properties of materials like rocks and fiber-reinforced composite laminates as functions of the principal material directions and the loading conditions.

42 ENGINEERING↗
DOE OSTI2020

Orbital selective spin waves in detwinned NaFeAs

The existence of orbital-dependent electronic correlations has been recognized as an essential ingredient to describe the physics of iron-based superconductors. NaFeAs, a parent compound of iron-based superconductors, exhibits a tetragonal-to-orthorhombic lattice distortion below T s ≈ 60 K, forming an electronic nematic phase with two 90° rotated (twinned) domains, and orders antiferromagnetically below T N ≈ 42 K. We use inelastic neutron scattering to study spin waves in uniaxial pressure-detwinned NaFeAs. By comparing the data with combined density functional theory and dynamical mean-field theory calculations, we conclude that spin waves up to an energy scale of E crossover ≈ 100 meV are dominated by d yz -d yz intraorbital scattering processes, which have the twofold (C 2 ) rotational symmetry of the underlying lattice. On the other hand, the spin wave excitations above E crossover , which have approximately fourfold (C 4 ) rotational symmetry, arise from the d xy -d xy intraorbital scattering that controls the overall magnetic bandwidth in this material. In addition, we find that the low-energy (E ≈ 6 meV) spin excitations change from approximate C 4 to C 2 rotational symmetry below a temperature T* (>T s ), while spin excitations at energies above E crossover have approximate C 4 rotational symmetry and are weakly temperature dependent. Here, these results are consistent with angle-resolved photoemission spectroscopy measurements, where the presence of a uniaxial strain necessary to detwin NaFeAs also raises the onset temperature T* of observable orbital-dependent band splitting to above T s , thus supporting the notion of orbital selective spin waves in the nematic phase of iron-based superconductors.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Experimental study of a vortex subjected to imposed strain

An experimental project was undertaken to investigate the character of vortex breakdown with particular regard to the waveguide theories of vortex breakdown. A rectangular wing based on the NACA 0012 airfoil was used to produce a trailing vortex which convected downstream without undergoing breakdown. Dye marked the vortex location. A disturbance was then introduced onto the vortex using a small moving wire to 'cut' the vortex. The development of upstream and downstream propagating disturbance waves was observed and the propagation velocities measured. The downstream traveling wave produced a structure similar in appearance to a vortex breakdown. The upstream wave produced a moving, swirling, turbulent region that was not a vortex breakdown. The waves moving in either direction have the same swirl velocity profiles but quite different axial velocity profiles. The upstream disturbance (turbulence) moved into a flow with an axial velocity profile that had a wake-like defect in the core region. The downstream moving vortex breakdown moved into a flow with a jet-like overshoot in the core region. The fact that no breakdown was observed for the wake-like defect and breakdown was observed for the jet-like overshoot is not consistent with computational fluid dynamics (CFD) calculations. Although there are not a lot of examples, CFD results show breakdown for both types of profiles. The longitudinal and swirl velocity profiles were documented by Laser Doppler Velocimeter (LDV) measurement. Wave velocities, swirl angles, and swirl parameters are reported.

Panton, Ronald L.↗
DOE OSTI2021

Constitutive Model of Radiation Aging Effects in Filled Silicone Elastomers under Strain

Filled silicone elastomers, an essential component in many technological applications, are often subjected to controlled or unintended radiation for a variety of reasons. Radiation exposure can lead to permanent mechanical and structural changes in the material, which is manifested as altered mechanical response, and in some cases, a permanent set. For unfilled elastomers, network theories developed and refined over decades can explain these effects in terms of chain-scission and cross-link formation and a hypothesis involving independent networks formed at different strain levels of the material. In this work, we expose a filled silicone rubber to gamma radiation while being under finite elongational strain and show that the observed mechanical and structural changes can be quantitatively modeled within the same theoretical framework developed for unfilled elastomers as long as nuances associated with the Mullins effect are accounted for in a consistent manner. In this work, we employ Ogden’s incompressible hyperelastic model within the framework of Tobolsky’s two-network scheme to describe the observed permanent set and mechanical modulus changes as a function of radiation dosage. In the process, we conclude that gamma radiation induces both direct cross-linking at chain crossings (H-links) and main-chain-scission followed by cross-linking (Y-links). We provide an estimate of the ratio of chain-scission to cross-linking rates, which is in reasonable agreement with previous experimental estimate from Charlesby–Pinner analysis. We use density functional theory (DFT)-based quantum mechanical calculations to explore the stability of –Si and –SiO radicals that form upon a radiation-induced chain-scission event, which sheds light on the relative rates of Y-linking and H-linking processes.

36 MATERIALS SCIENCE↗
NASA NTRS2017

A Universal Threshold for the Assessment of Load and Output Residuals of Strain-Gage Balance Data

A new universal residual threshold for the detection of load and gage output residual outliers of wind tunnel strain{gage balance data was developed. The threshold works with both the Iterative and Non{Iterative Methods that are used in the aerospace testing community to analyze and process balance data. It also supports all known load and gage output formats that are traditionally used to describe balance data. The threshold's definition is based on an empirical electrical constant. First, the constant is used to construct a threshold for the assessment of gage output residuals. Then, the related threshold for the assessment of load residuals is obtained by multiplying the empirical electrical constant with the sum of the absolute values of all first partial derivatives of a given load component. The empirical constant equals 2.5 microV/V for the assessment of balance calibration or check load data residuals. A value of 0.5 microV/V is recommended for the evaluation of repeat point residuals because, by design, the calculation of these residuals removes errors that are associated with the regression analysis of the data itself. Data from a calibration of a six-component force balance is used to illustrate the application of the new threshold definitions to real{world balance calibration data.

wind tunnel balance↗
DOE OSTI2023

Using in-situ strain measurements to evaluate the accuracy of stress estimation procedures from fracture injection/shut-in tests

Fracture injection/shut-in tests are commonly used to measure the state of stress. Injection creates a hydraulic fracture (or in some cases, opens a preexisting fracture), and then the pressure after shut-in is monitored to identify fracture closure. Different interpretation procedures have been proposed for estimating closure, and the procedures sometimes yield significantly different results. In this study, direct, in-situ strain measurements are used to observe fracture reopening and closure. The tests were performed as part of the EGS Collab project, a mesoscale project performed at 1.25 and 1.5 km depth at the Sanford Underground Research Facility. The tests were instrumented with the SIMFIP tool, a double-packer probe with a high-resolution three-dimensional borehole displacement sensor. The measurements provide a direct observation of the fracture closure signature, enabling a high-fidelity estimate of the fracture closure stress (ie, the normal stress on the fracture). In two of the four tests, injection created an opening mode fracture, and so the closure stress can be interpreted as the minimum principal stress. In the other two tests, injection probably opened preexisting natural fractures, and so the closure stress can be interpreted as the normal stress on the fractures. The strain measurements are compared against different proposed methods for estimating closure stress from pressure transients. The shut-in transients are analyzed with two techniques that are widely used in the field of petroleum engineering – the ‘tangent’ method and the ‘compliance’ method. In three of the four tests, the tangent method significantly underestimates the closure stress. The compliance method is reasonably accurate in all four tests. Closure stress is also interpreted using two other commonly-used methods – ‘first deviation from linearity’ and the method of Hayashi and Haimson. In comparison with the SIMFIP data, these methods tend to overestimate the closure stress, evidently because they identify closure from early-time transient effects, such as near-wellbore tortuosity. In two of the tests, microseismic imaging provides an independent estimate of the size of the fracture created by injection. When combined with a simple mass balance calculation, the SIMFIP stress measurements yield predictions of fracture size that are reasonably consistent with the estimates from microseismic. In conclusion, the calculations imply an apparent fracture toughness 2-3x higher than typical laboratory-derived values.

58 GEOSCIENCES↗
DOE OSTI2024

Large Rashba spin splittings in bulk and monolayer of BiAs

There is great interest in developing new materials with Rashba split bands near the Fermi level for spintronics. Here, using first-principles calculations, we predict BiAs as a semiconductor with large Rashba splitting in bulk and monolayer forms. Bulk BiAs has a layered crystal structure with two atoms in a rhombohedral primitive cell, derived from the structure of the parent Bi and As elemental phases. It is a narrow band gap semiconductor, and it shows a combination of Rashba and Dresselhaus spin splitting with a characteristic spin texture around the L point in the Brillouin zone of the hexagonal conventional unit cell. It has sizable Rashba energies and Rashba coupling constants in the valence and conduction bands at the band edges. The 2D monolayer of BiAs has a much larger band gap at Γ, with a circular spin texture characteristic of a pure Rashba effect. The Rashba energy and Rashba coupling constant of monolayer BiAs are large compared to other known 2D materials and rapidly increase under biaxial tensile strain.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Single-Bar SMT Creep-Fatigue Testing on Alloy 617 with Software Controls on elastic Follow-Up Feedback in Support of New Creep-Fatigue Design Methodology

The Simplified Model Test (SMT) is one of the alternative ways to calculate the creep-fatigue damage of elevated temperature components. The SMT approach unifies the creep and fatigue damage, simplifying the damage calculation process with improved accuracy. Traditionally, SMT tests has have been conducted through the two bars: first is the driver bar and second is the test bar. The driver bar stays elastic and imposes the confinement to the second bar. This experimental procedure requires two test frames and a large test specimen, which limits the test parameter range and accessibility of this testing procedures. Hence, a single-bar SMT (SB-SMT) tests has been developed to simplify complexity in SMT experiment setup. The software-controlled SB-SMT test process has been introduced which completely replaces the driver bar. This paper discusses the single-bar SMT (SB-SMT) test procedure with software controls. The challenges and critical parameters in the software-controlled SB-SMT procedure are addresses addressed and recommendations are provided. A scoping test with a set of wider strain range, elastic follow-ups and dwell time validated the proposed test procedure.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

High-throughput investigation of the formation of double spinels

Spinel compounds, with the general chemical formula AB 2 O 4 , are a wide class of materials, where A and B can be a variety of cations, providing this structure with a great deal of functional flexibility and giving rise to its considerable scientific interest. Recently, a spinel with the general formula ABB'O 4 has been predicted, increasing the possible usability of the spinels due to the higher cation diversity in the so-called double spinel structure. In this study, we use density functional theory calculations to predict if double spinels can be formed between experimentally synthesized normal and inverse single spinels. Our computations reveal that 49 double spinels have negative mixing enthalpies and are thus thermodynamically stable, with most of the stable compounds being formed from one of two distinct cation orderings. We show that the 17 different cations that form the different double spinels have a preferred site, tetrahedral or octahedral, except for Mn, Fe and Co which can occupy both sites interchangeably. We also study the relation between mixing enthalpies and cation-specific properties, as well as ways to classify the double spinels into distinct types and spinel groups depending on the cation ordering and cation oxidation states, respectively. Furthermore, by applying the Sure Independence Screening and Sparsifying Operator (SISSO) approach on the coordination-dependent ionic radii of the elemental constituents, we show that an interplay of local strain and electrostatic dominated terms can be used to separate the double spinels into distinct structural types depending on the cation order and their oxidation states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Elasticity of two-dimensional ferroelectrics across their paraelectric phase transformation

The mechanical behavior of two-dimensional (2D) materials across 2D phase changes is unknown, and the finite temperature (T) elasticity of paradigmatic SnSe monolayers—ferroelectric 2D materials turning paraelectric as their unit cell turns from a rectangle into a square—is described here in a progressive manner. To begin with, their zero–T total energy landscape gives way to (Boltzmann-like) averages from which the elastic behavior is determined. Furthermore, these estimates are complemented with results from the strain-fluctuation method, which employs the energy landscape or ab initio molecular dynamics data. All approaches capture the coalescence of elastic moduli < C 11 (T) > = < C 22 (T) > due to the structural transformation. The broad evolution and sudden changes of elastic parameters < C 11 (T) >, < C 22 (T) >, and < C 12 (T) > of these atomically thin phase-change membranes establishes a heretofore overlooked connection among 2D materials and soft matter.

2-dimensional systems↗
DOE OSTI2025

Single-crystalline orthorhombic GdAlGe as a rare-earth magnetic Dirac nodal-line metal

Crystal engineering is a method for discovering new quantum materials and phases, which may be achieved using external pressure or strain. Chemical pressure is unique in that it generates internal pressure perpetually to the lattice. As an example, GdAlSi from the rare-earth (𝑅) 𝑅⁢Al⁢𝑋 (𝑋=Si or Ge) family of Weyl semimetals is considered. Replacing Si with the larger isovalent element Ge creates sufficiently large chemical pressure to induce a structural transition from the tetragonal structure of GdAlSi, compatible with a Weyl semimetallic state, to an orthorhombic phase in GdAlGe, resulting in an inversion-symmetry-protected nodal-line metal. We find that GdAlGe hosts an antiferromagnetic ground state with two successive orderings, at 𝑇 N ⁢1=35K and 𝑇 N ⁢2=30K. In-plane isothermal magnetization shows a magnetic field induced metamagnetic transition at 6.2 T for 2 K. Furthermore, electron-hole compensation gives rise to a large magnetoresistance of ∼100% at 2 K and 14 T. Angle-resolved photoemission spectroscopy measurements and density functional theory calculations reveal a Dirac-like linear band dispersion over an exceptionally large energy range of ∼1.5eV with a high Fermi velocity of ∼10 6 m/s, a rare feature not observed in any magnetic topological materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Designing Quaternary and Quinary Refractory-Based High-Entropy Alloys: Statistical Analysis of Their Lattice Distortion, Mechanical, and Thermal Properties

The rapid evolution in materials science has resulted in a significant interest in high-entropy alloys (HEAs) for their unique properties. This study focuses on understanding both quaternary and quinary body-centered cubic (BCC) of 12 refractory-based HEAs, and on analysis of their electronic structures, lattice distortions, mechanical, and thermal properties. A comprehensive assessment is undertaken by means of density functional theory (DFT)-based first principles calculations. It is well known that multiple constituents lead to notable lattice distortions, especially in quinary HEAs. This distortion, in turn, has significant implications on the electronic structure that ultimately affect mechanical and thermal behaviors of these alloys such as ductility, lattice thermal conductivity, and toughness. Our in-depth analysis of their electronic structures revealed the role of valence electron concentration and its correlation with bond order and mechanical properties. Local lattice distortion (LD) was investigated for these 12 HEA models. M1 (WTiVZrHf), M7 (TiZrHfW), and M12 (TiZrHfVNb) have the highest LD whereas the models M3 (MoTaTiV), M5 (WTaCrV), M6 (MoNbTaW), and M9 (NbTaTiV) have the less LD. Furthermore, we investigated the thermal properties focusing on Debye temperature (ΘD), thermal conductivity (κ), Grüneisen parameter (γα), and dominant phonon wavelength (λdom). The NbTaTiV(M9) and TiVNbHf(M10) models have significantly reduced lattice thermal conductivities (κL). This reduction is due to the mass increase and strain fluctuations, which in turn signify lattice distortion. The findings not only provide an understanding of these promising materials but also offer guidance for the design of next-generation HEAs with properties tailored for potential specific applications.

Materials Science↗