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At least 1,189 records · Page 66

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NASA NTRS1989

A posteriori estimates for shear correction factors in multilayered composite cylinders

A predictor-corrector approach is presented for calculating the composite shear correction factors and analyzing multilayered composite cylinders. In the predictor phase a two-dimensional first-order shear deformation theory is used to predict the gross response characteristics of the cylinder (vibration frequencies, average through-the-thickness displacements, rotations, and transverse shear strain energy per unit area) as well as the in-plane strains and stresses in the thickness direction. The three-dimensional equilibrium equations and constitutive relations are then used to compute the transverse stresses and strains as well as the transverse shear factors, and they are also used to correct the predicted response quantities of the cylinder. For simply supported multilayered cylinders the response quantities obtained by using the proposed approach are shown to be in close agreement with three-dimensional elasticity solutions for a wide range of lamination and geometric parameters. Also, the potential of the proposed approach for use in conjunction with large-scale finite element models of composite cylinders is outlined.

Noor, Ahmed K.↗

DOE OSTI2022

Microstructure of Methylammonium Lead iodide Perovskite Thin Films: A Comprehensive Study of the Strain and Texture

Controlling the microstructure of hybrid halide perovskite thin films is essential for optimizing their performance in optoelectronic devices. It is well established that the strain state of the perovskite layer affects its stability. Likewise, the orientation of the perovskite lattice is a determining parameter as these materials have shown pronounced anisotropies in their physical and mechanical properties. In this work, the authors focus on the understanding of the mechanisms that govern the strain and texture observed in MAPbI 3 thin films deposited on various oxide substrates. A thorough study of the evolution of the strain of the perovskite layer upon cooling down to room temperature from the crystallization temperature (100 °C) shows an essentially relaxed behavior of the perovskite layers. This result contradicts the commonly accepted hypothesis according to which MAPbI 3 layers synthesized above ambient temperature are strained due to the large mismatch in the thermal expansion coefficients of the perovskite and its substrate. The texture in MAPbI 3 layers is investigated by means of synchrotron full-field diffraction X-ray microscopy. This technique allows the direct observation of the [hh0] and [00l]-oriented domains at the origin of the observed textures, demonstrating both their twin and ferroelastic nature. The stability of the different domain orientations is investigated by DFT calculations, illustrating the determining role of the chemical environment at the film-substrate interface. PbI 2- terminated surfaces are found to favor the [hh0] orientations while for MAI-terminated ones, both [hh0] and [00l] domains are equally stabilized. The different results constitute an important step of clarification and understanding from the perspective of controlling the microstructure of perovskite layers.

36 MATERIALS SCIENCE↗

DOE OSTI2025

An NV − center in magnesium oxide as a spin qubit for hybrid quantum technologies

Recent predictions suggest that oxides, such as MgO and CaO, could serve as hosts of spin defects with long coherence times and thus be promising materials for quantum applications. However, in most cases, specific defects have not yet been identified. Here, by using a high-throughput first-principles framework and advanced electronic structure methods, we identify a negatively charged complex between a nitrogen interstitial and a magnesium vacancy in MgO with favorable electronic and optical properties for hybrid quantum technologies. We show that this NV − center has stable triplet ground and excited states, with singlet shelving states enabling optical initialization and spin-dependent readout. We predict several properties, including absorption, emission, and zero-phonon line energies, as well as zero-field splitting tensor, and hyperfine interaction parameters, which can aid in the experimental identification of this defect. Our calculations show that due to a strong pseudo-Jahn Teller effect and low-frequency phonon modes, the NV − center in MgO is subject to a substantial vibronic coupling. We discuss design strategies to reduce such coupling and increase the Debye-Waller factor, including the effect of strain and the localization of the defect states. We propose that the favorable properties of the NV − defect, along with the technological maturity of MgO, could enable hybrid classical-quantum applications, such as spintronic quantum sensors and single qubit gates.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Coupled magnetostructural continuum model for multiferroic BiFeO 3

Here, a continuum approach to study magnetoelectric multiferroic BiFeO 3 (BFO) is proposed. Our modeling effort marries the ferroelectric (FE) phase field method and micromagnetic simulations to describe the entire multiferroic order parameter sector (polarization, oxygen antiphase tilts, strain, and magnetism) self-consistently on the same time- and length scale. In this paper, we discuss our choice of FE and magnetic energy terms and demonstrate benchmarks against known behavior. We parametrize the lowest order couplings of the structural distortions against previous predictions from density functional theory calculations giving access to simulations of the FE domain wall (DW) topology. This allows us to estimate the energetic hierarchy and thicknesses of the numerous structural DWs. We then extend the model to the canted antiferromagnetic order and demonstrate how the FE domain boundaries influence the resulting magnetic DWs. We also highlight some capabilities of this model by providing two examples relevant for applications. We demonstrate spin-wave transmission through the multiferroic domain boundaries which identify rectification in qualitative agreement with recent experimental observations. As a second example of application, we model fully dynamical magnetoelectric switching, where we find a sensitivity on the Gilbert damping with respect to switching pathways. We envision that this modeling effort will set the basis for further work on properties of arbitrary 3D nanostructures of BFO (and related multiferroics) at the mesoscale.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1982

Experimental stress analysis of a thin-walled pressurized torus loaded by contact with a plane

It is pointed out that pneumatic tires have a large effect on the overall landing characteristics of an aircraft. The dynamic response upon landing and steering are crucial to the safety of the vehicle and the occupants. The present investigation has the objective to compare experimentally determined strains on an inner tube in contact with a flat plate with numerical values obtained on the basis of a finite element prediction, taking into account an employment of the Structural Analysis of General Shells (STAGS). The obtained results suggest that the clamped boundary condition utilized in the STAGS calculation is not exactly simulated by the employed test setup.

Hill, D. E.↗

NASA NTRS1984

Heat generation in aircraft tires under braked rolling conditions

An analytical model was developed to approximate the internal temperature distribution in an aircraft tire operating under conditions of unyawed braked rolling. The model employs an array of elements to represent the tire cross section and considers the heat generated within the tire to be caused by the change in strain energy associated with cyclic tire deflection. The additional heating due to tire slip and stresses induced by braking are superimposed on the previously developed free rolling model. An extensive experimental program was conducted to verify temperatures predicted from the analytical model. Data from these tests were compared with calculations over a range of operating conditions. The model results were in reasonably good agreement with measured values.

Clark, S. K.↗

NASA NTRS1987

Optical investigation of highly strained InGaAs-GaAs multiple quantum wells

Low-temperature optical transmission spectra of several In(x)Ga(1-x)/GaAs strained MQWs with x = 0.13-0.19 and well widths of 85-213 A have been measured. The excitonic transitions up to 3C-3H were observed along with steplike structures corresponding to band-to-band transitions, identified as 1C-1L transitions. By fitting experimental results to the calculations, it is concluded that the light holes are in the GaAs barrier region (type II MQW), and the valence-band offset is determined to be 0.30. Attention is given to a possible system in which the transition from type I to type II for light holes might be observed.

Ji, G.↗

NASA NTRS1991

Gravitational radiation from dual neutron star elliptical binaries

General expressions are derived for the gravitational radiation incident on earth due to elliptical binary systems in the Galaxy. These results are applied to dual neutron star elliptical binaries. Calculations show that eccentric dual neutron star binaries lead to a moderate increase in gravitational flux density compared with circular systems for frequencies above approximately 0.0001 Hz. Tables of various quantities such as average gravitational luminosity, number of sources per unit bandwidth, energy spectral flux density, and gravitational wave strain density are given.

Hils, Dieter↗

NASA NTRS1949

Plastic buckling of a rectangular plate under edge thrusts

The fundamental equations for the plastic buckling of a rectangular plate under edge thrusts are developed on the basis of a new set of stress-strain relations for the behavior of a metal in the plastic range. These relations are derived for buckling from a state of uniform compression. The fundamental equation for the buckling of a simply compressed plate together with typical boundary conditions is then developed and the results are applied to calculating the buckling loads of a thin strip, a simply supported plate, and a cruciform section. Comparisons with the theories of Timoshenko and Ilyushin are made. Finally, an energy method is given which can be used for finding approximate values of the critical load.

Handelman, G H↗

NASA NTRS1990

Predicting The Compression Strength Of Impact-Damaged Sandwich Panels

The objective of this work was to develop a technique for predicting the residual compression strength of sandwich panels containing impact damage in one facesheet. The technique was tailored to predict the strength of specimens that exhibit a failure mode involving the formation of kink bands at locations of peak strain in the region of impact damage. Under continued compression loading, the kink bands propagate in a stable manner perpendicular to the applied load. When a critical kink-band length is reached, growth becomes unstable corresponding to panel failure. The analysis follows in two sections. The first section calculates the far-field stress required for stable kink-band growth and the second calculates that required for unstable growth. The residual strength prediction is made when the stress for stable growth becomes equal to that for unstable kink-band growth. Initial comparisons between analysis and experiment show good agreement.

Ratcliffe, James↗

NASA NTRS2010

Antenna Controller Replacement Software

The Antenna Controller Replacement (ACR) software accurately points and monitors the Deep Space Network (DSN) 70-m and 34-m high-efficiency (HEF) ground-based antennas that are used to track primarily spacecraft and, periodically, celestial targets. To track a spacecraft, or other targets, the antenna must be accurately pointed at the spacecraft, which can be very far away with very weak signals. ACR s conical scanning capability collects the signal in a circular pattern around the target, calculates the location of the strongest signal, and adjusts the antenna pointing to point directly at the spacecraft. A real-time, closed-loop servo control algorithm performed every 0.02 second allows accurate positioning of the antenna in order to track these distant spacecraft. Additionally, this advanced servo control algorithm provides better antenna pointing performance in windy conditions. The ACR software provides high-level commands that provide a very easy user interface for the DSN operator. The operator only needs to enter two commands to start the antenna and subreflector, and Master Equatorial tracking. The most accurate antenna pointing is accomplished by aligning the antenna to the Master Equatorial, which because of its small size and sheltered location, has the most stable pointing. The antenna has hundreds of digital and analog monitor points. The ACR software provides compact displays to summarize the status of the antenna, subreflector, and the Master Equatorial. The ACR software has two major functions. First, it performs all of the steps required to accurately point the antenna (and subreflector and Master Equatorial) at the spacecraft (or celestial target). This involves controlling the antenna/ subreflector/Master-Equatorial hardware, initiating and monitoring the correct sequence of operations, calculating the position of the spacecraft relative to the antenna, executing the real-time servo control algorithm to maintain the correct position, and monitoring tracking performance.

Chao, Roger Y.↗

NASA NTRS1988

An exactly solvable model for calculating critical misfit and thickness in epitaxial superlattices. II - Layers of unequal elastic constants and thicknesses

The theoretical model developed by van der Merwe and Jesser (1988) is extended to permit the exact determination of the critical misfit and critical thickness of an epitaxially grown superlattice made up of layers with differing elastic constants and thicknesses. Lateral force balances are maintained by means of an explicit relationship between the homogeneous misfit strains and the thicknesses and moduli. A number of simplifying approximations are introduced, and sample numerical results are presented in graphs.

Jesser, W. A.↗

DOE OSTI2025

Twisted Tin‐Chloride Perovskite Single‐Crystal Heterostructures

Self-assembly affords simpler synthetic routes to heterostructures compared with manual layer-by-layer stacking, yet controlling interlayer twist angles in a bulk solid remains an outstanding challenge. We report two new single-crystal heterostructures: (Sn 2 Cl 2 )(CYS) 2 SnCl 4 (CYS = + NH 3 (CH 2 ) 2 S – ; Sn_CYS) and (Sn 2 Cl 2 )(SeCYS) 2 SnCl 4 (SeCYS = + NH 3 (CH 2 ) 2 Se – ; Sn_SeCYS) synthesized in solution, with alternating perovskite and intergrowth layers. Notably, compared to the recently reported lead analog, (Pb 2 Cl 2 )(CYS) 2 PbCl 4 (Pb_CYS), the tin heterostructures feature a twist between the perovskite and intergrowth layers. We trace this twist to local distortions at the Sn centers, which change the interfacial lattice-matching requirements compared to those of the Pb analog. Electronic band structure calculations show that the striking differences in the relative energies of perovskite- and intergrowth-derived bands in Sn_CYS and Pb_CYS arise from structural and not compositional differences. The structural anisotropy of Sn_CYS is also reflected in a large in-plane photoluminescence linear anisotropy ratio. Interfacial strain further affords differential incorporation of Pb into the perovskite and intergrowth layers of the Sn heterostructures, resulting in redshifted optical absorption onsets. Thus, we posit that local structural distortions may be exploited to manipulate the twist angle and interfacial strain in bulk heterostructures, providing a new handle for tuning the band alignments of bulk quantum-well electronic structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

In Situ X-ray Diffraction of High Density Polyethylene During Dynamic Compression: Polymer Chain Compression and Phase Transformations

Polymers are widely implemented materials often used for safety and security in our daily lives. However, we do not have a thorough understanding of the phase transformations of these materials when exposed to extreme condition, high strain rate, events. To study polymers in these severe environments, we performed plate impact experiments that impart a one-dimensional shock wave, at high pressures and temperatures, to observe the materials response. Generally, velocimetry is the experimental diagnostic used to capture the movement of high velocity interfaces to then calculate the mechanical variables associated with shock compression. However, when a material undergoes a phase transition, such as between two crystalline phases or melting to decomposition during shock compression, velocimetry does not explicitly indicate what structural change occurred. At the Dynamic Compression Sector at the Advanced Photon Source gas gun driven compression has been paired with x-ray diffraction, providing the ability to study both the shock parameters and structural changes concurrently. We explored high density polyethylene (HDPE) both on its reactants Hugoniot (<10.12 GPa) and within its transition region (24.3 GPa) where HDPE is hypothesized to decompose from reactants to products. With x-ray diffraction we observed both polymer chain compression and crystal structure reorientation from orthorhombic to monoclinic above 6 GPa, as well as either a possible phase change or chemical decomposition at 24.3 GPa. With these experiments we were able to determine the crystalline and amorphous Hugoniot loci at pressures below the polymer transition region.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Out-of-Plane Magnetic Anisotropy Engineered via Band Distortion in Two-Dimensional Materials

We unveil the connection between magnetic anisotropy and band structures in Γ-specialized In 2 Se 3 /Fe 3 GeTe 2 heterostructure, through first-principles calculations. A significant band distortion occurs near the Γ point with a formed valley. As the band-distortion-caused valley moves relative to the quasivalence band maximum, the magnetic anisotropy switches between in-plane and out-of-plane magnetic anisotropy. Such a rule applies to either the strained or polarization-switched In 2 Se 3 /Fe 3 GeTe 2 heterostructure. Furthermore, these findings demonstrate the feasibility of predicting the magnetic anisotropy by band structure modification in two-dimensional magnetic systems.

2-dimensional systems↗

DOE OSTI2021

rmc-discord : reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals

A user-friendly program has been developed to analyze diffuse scattering from single crystals with the reverse Monte Carlo method. The approach allows for refinement of correlated disorder from atomistic supercells with magnetic or structural (occupational and/or displacive) disorder. The program is written in Python and optimized for performance and efficiency. Refinements of two user cases obtained with legacy neutron-scattering data demonstrate the effectiveness of the approach and the developed program. It is shown with bixbyite, a naturally occurring magnetic mineral, that the calculated three-dimensional spin-pair correlations are resolved with finer real-space resolution compared with the pair distribution function calculated directly from the reciprocal-space pattern. With the triangular lattice Ba 3 Co 2 O 6 (CO 3 ) 0.7 , refinements of occupational and displacive disorder are combined to extract the one-dimensional intra-chain correlations of carbonate molecules that move toward neighboring vacant sites to accommodate strain induced by electrostatic interactions. The program is packaged with a graphical user interface and extensible to serve the needs of single-crystal diffractometer instruments that collect diffuse-scattering data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1981

Line-spring model for surface cracks in a Reissner plate

In this paper the line-spring model developed by Rice and Levy for a surface crack in elastic plates is reconsidered. The problem is formulated by using Reissner's plate bending theory. For the plane strain problem of a strip containing an edge crack and subjected to tension and bending new expressions for stress intensity factors are used which are valid up to a depth-to-thickness ratio of 0.8. The stress intensity factors for a semi-elliptic and a rectangular crack are calculated. Considering the simplicity of the technique and the severity of the underlying assumptions, the results compare rather well with the existing finite element solutions.

Delale, F.↗

NASA NTRS1990

Analysis of energy states in modulation doped multiquantum well heterostructures

A precise and effective numerical procedure to model the band diagram of modulation doped multiquantum well heterostructures is presented. This method is based on a self-consistent iterative solution of the Schroedinger equation and the Poisson equation. It can be used rather easily in any arbitrary modulation-doped structure. In addition to confined energy subbands, the unconfined states can be calculated as well. Examples on realistic device structures are given to demonstrate capabilities of this procedure. The numerical results are in good agreement with experiments. With the aid of this method the transitions involving both the confined and unconfined conduction subbands in a modulation doped AlGaAs/GaAs superlattice, and in a strained layer InGaAs/GaAs superlattice are identified. These results represent the first observation of unconfined transitions in modulation doped multiquantum well structures.

Ji, G.↗