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At least 991 records · Page 55

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NASA NTRS1984

Finite elastic-plastic deformation of polycrystalline metals

Applying Hill's self-consistent method to finite elastic-plastic deformations, the overall moduli of polycrystalline solids are estimated. The model predicts a Bauschinger effect, hardening, and formation of vertex or corner on the yield surface for both microscopically non-hardening and hardening crystals. The changes in the instantaneous moduli with deformation are examined, and their asymptotic behavior, especially in relation to possible localization of deformations, is discussed. An interesting conclusion is that small second-order quantities, such as shape changes of grains and residual stresses (measured relative to the crystal elastic moduli), have a first-order effect on the overall response, as they lead to a loss of the overall stability by localized deformation. The predicted incipience of localization for a uniaxial deformation in two dimensions depends on the initial yield strain, but the orientation of localization is slightly less than 45 deg with respect to the tensile direction, although the numerical instability makes it very difficult to estimate this direction accurately.

Iwakuma, T.↗

NASA NTRS2016

Yield and Failure Behavior Investigated for Cross-Linked Phenolic Resins Using Molecular Dynamics

Molecular dynamics simulations were conducted to fundamentally evaluate the yield and failure behavior of cross-linked phenolic resins at temperatures below the glass transition. Yield stress was investigated at various temperatures, strain rates, and degrees of cross-linking. The onset of non-linear behavior in the cross-linked phenolic structures was caused by localized irreversible molecular rearrangements through the rotation of methylene linkers followed by the formation or annihilation of neighboring hydrogen bonds. The yield stress results, with respect to temperature and strain rate, could be fit by existing models used to describe yield behavior of amorphous glasses. The degree of cross-linking only indirectly influences the maximum yield stress through its influence on glass transition temperature (Tg), however there is a strong relationship between the degree of cross-linking and the failure mechanism. Low cross-linked samples were able to separate through void formation, whereas the highly cross-linked structures exhibited bond scission.

Molecular dynamics↗

NASA NTRS2016

Yield and Failure Behavior Investigated for Cross-linked Phenolic Resins Using Molecular Dynamics

Molecular dynamics simulations were conducted to fundamentally evaluate the yield and failure behavior of cross-linked phenolic resins at temperatures below the glass transition. Yield stress was investigated at various temperatures, strain rates, and degrees of cross-linking. The onset of non-linear behavior in the cross-linked phenolic structures was caused by localized irreversible molecular rearrangements through the rotation of methylene linkers followed by the formation or annihilation of neighboring hydrogen bonds. The yield stress results, with respect to temperature and strain rate, could be fit by existing models used to describe yield behavior of amorphous glasses. The degree of cross-linking only indirectly influences the maximum yield stress through its influence on the glass transition temperature (Tg), however there is a strong relationship between the degree of cross-linking and the failure mechanism. Low cross-linked samples were able to separate through void formation, whereas the highly cross-linked structures exhibited bond scission.

Stress-strain curves↗

DOE OSTI2023

Synchrotron x-Ray Study of Heterostructured Materials: A Review

Heterostructured materials (HSMs) have shown great potential for breaking the strength-ductility tradeoff. HSMs consist of heterogeneous zones that may have different sizes, shapes, compositions, structures, etc. Interactions and competitions among them often lead to unprecedented properties. However, due to the complex structures in a broad range of length scales, it is challenging to unravel deformation physics and strengthening mechanisms underlying extraordinary mechanical properties. Synchrotron x-rays provide powerful techniques and indispensable tools for investigating HSMs at various length scales. Here, we will present in situ high-energy x-ray diffraction and Laue x-ray microdiffraction techniques and their application in studying the HSMs. In this study, the principles of these techniques will be briefly introduced. We will focus on their application in studying stress partitioning and plastic accommodation during tensile deformation, thermo-driven and/or stress-driven phase transformations and various deformation microstructures like geometrically necessary dislocations and local stress/strain distributions, etc., in HSMs. Some important findings will be summarized. Challenging issues remain in studying HSMs and will be discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Multiscale simulations reveal TDP-43 molecular-level interactions driving condensation

The RNA-binding protein TDP-43 is associated with mRNA processing and transport from the nucleus to the cytoplasm. TDP-43 localizes in the nucleus as well as accumulating in cytoplasmic condensates such as stress granules. Aggregation and formation of amyloid-like fibrils of cytoplasmic TDP-43 are hallmarks of numerous neurodegenerative diseases, most strikingly present in >90% of amyotrophic lateral sclerosis (ALS) patients. If excessive accumulation of cytoplasmic TDP-43 causes, or is caused by, neurodegeneration is presently not known. In this work, we use molecular dynamics simulations at multiple resolutions to explore TDP-43 self- and cross-interaction dynamics. A full-length molecular model of TDP-43, all 414 amino acids, was constructed from select structures of the protein functional domains (N-terminal domain, and two RNA recognition motifs, RRM1 and RRM2) and modeling of disordered connecting loops and the low complexity glycine-rich C-terminus domain. All-atom CHARMM36m simulations of single TDP-43 proteins served as guides to construct a coarse-grained Martini 3 model of TDP-43. The Martini model and a coarser implicit solvent Cα model, optimized for disordered proteins, were subsequently used to probe TDP-43 interactions; self-interactions from single-chain full-length TDP-43 simulations, cross-interactions from simulations with two proteins and simulations with assemblies of dozens to hundreds of proteins. Our findings illustrate the utility of different modeling scales for accessing TDP-43 molecular-level interactions and suggest that TDP-43 has numerous interaction preferences or patterns, exhibiting an overall strong, but dynamic, association and driving the formation of biomolecular condensates.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Integrative Multi-PTM Proteomics Reveals Dynamic Global, Redox, Phosphorylation, and Acetylation Regulation in Cytokine-treated Pancreatic Beta Cells

Studying regulation of protein function at a systems level necessitates an understanding of the interplay among diverse post-translational modifications (PTMs). A variety of proteomics sample processing workflows are currently used to study specific PTMs but rarely characterize multiple types of PTMs from the same sample inputs. Method incompatibilities and laborious sample preparation steps complicate large-scale physiological investigations and can lead to variations in results. The single-pot, solid-phase-enhanced sample preparation (SP3) method for sample cleanup is compatible with different lysis buffers and amenable to automation, making it attractive for high-throughput multi-PTM profiling. Herein, we describe an integrative SP3 workflow for multiplexed quantification of protein abundance, cysteine thiol oxidation, phosphorylation, and acetylation. The broad applicability of this approach is demonstrated using cell and tissue samples, and its utility for studying interacting regulatory networks is highlighted in a time-course experiment of cytokine-treated ß-cells. We observed a swift response in global regulation of protein abundances consistent with rapid activation of JAK-STAT and NF-?B signaling pathways. Regulators of these pathways as well as proteins involved in their target processes displayed multi-PTM dynamics indicative of a complex cellular response stages: acute, adaptation, and chronic (prolonged stress). PARP14, a negative regulator of JAK-STAT, had multiple co-localized PTMs that may be involved in intraprotein regulatory crosstalk. Our workflow provides a high-throughput platform that can profile multi-PTMomes from the same sample set, which is valuable in unraveling the functional roles of PTMs and their co-regulation.

proteomics, PTM, automation, SP3, cysteine thiol o↗

DOE OSTI2023

Material and component developments for the DEMO divertor using fibre reinforcement and additive manufacturing

Within the research along the European Fusion Roadmap, water-cooled divertor PFCs are foreseen in the design of a first fusion demonstration power plant (DEMO) in order to provide reliable heat removal capability. In the frame of this concerted attempt, the Max Planck Institute for Plasma Physics is concentrating on the development and testing of composite materials based on tungsten (W, preferred armour material) and copper (Cu, preferred heat sink material). W fibres (W f ) as monofilaments and yarns as reinforcement play a central role in these investigations due to their extraordinary properties concerning ductility already at room temperature and high tensile strength. Recent investigations on the impact of radiation damage suggest that the fibres retain their ductility upon irradiation. W reinforced with W fibres (W f /W) allows to overcome the intrinsic brittleness of W. Quantitative mechanical fracture tests of W f /W confirm the basic mechanisms of fibre reinforcement and the increased resistance to mechanical fatigue. The good wettability of W with liquid Cu and the absence of any metallurgical solubility make up an ideal material pairing for composite production. W fibre-reinforced Cu (W f /Cu) cooling tubes provide a rather high thermal conductivity (> 250 W mK -1 ) and at least twice the strength of CuCrZr in hoop direction in the temperature range up to at least 500 °C. Very recent neutron irradiation experiments confirm the sustainment of ductility of the W f /Cu composite. Numerical simulations suggest that thermal stresses in W-Cu PFCs could be strongly reduced by tailoring the local W and Cu volume fraction. This 'freely' distributed material composition can be achieved by means of additively manufactured W skeletons consecutively infiltrated by Cu. Investigations with W preforms produced by Laser Beam Powder Bed Fusion and infiltrated by Cu demonstrate the feasibility of this approach while testing of specifically prepared specimen is ongoing.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1982

July 29, 1977, magnetospheric studies - Impulsive waves, global dynamics and geomagnetic indices

Problems of magnetospheric physics addressed by the Coordinated Data Analysis Workshop are grouped into general areas. Immediate magnetospheric response to changes in the solar wind is considered in studies of impulsive waves traced through the magnetosphere to the ground, and interpreted in terms of fast-mode wave propagation. Magnetopause geometry and microstructure after the arrival of the interplanetary shock were analyzed with data from near-geostationary satellites. A model of particle convection during the first quarter of the day gave important evidence that the convection electric field penetrated to small radial distances for extended intervals, and another model is presented which relates the local time of substorm onset to the sector of the tail that was stressed immediately after the onset of daytime reconnection. The evidence for different reconnection patterns is assessed, and a pattern not previously considered is introduced.

Kivelson, M. G.↗

NASA NTRS1986

Transport of absolute angular momentum in quasi-axisymmetric equatorial jet streams

It is well known that prograde equatorial jet stresses cannot occur in an axisymmetric inviscid fluid, owing to the constraints of local angular momentum conservation. For a viscous fluid, the constraints of mass conservation prevent the formation of any local maximum of absolute angular momentum (m) without a means of transferring m against its gradient (delta m) in the meridional plane. The circumstances under which m can be diffused up-gradient by normal molecular viscosity are derived, and illustrated with reference to numerical simulations of axisymmetric flows in a cylindrical annulus. Viscosity is shown to act so as to tend to expel m from the interior outwards from the rotation axis. Such an effect can produce local super-rotation even in a mechanically isolated fluid. The tendency of viscosity to result in the expulsion of m is shown to be analogous in certain respects to a vorticity-mixing hypothesis for the effects of non-axisymmetric eddies of the zonally-averaged flow. It is shown how the advective and diffusive transport of m by non-axisymmetric eddies can be represented by the Transformed Eulerian Mean meridional circulation and the Eliassen-Palm (EP) flux of Andrews and McIntyre respectively, in the zonal mean. Constraints on the form and direction of the EP flux in an advective/diffusive flow for such eddies are derived, by analogy with similar constraints on the diffusive flux of m due to viscosity.

Read, P. L.↗

NASA NTRS1988

Mechanics of instability-related delimination growth

Local buckling of a delaminated group of plies can lead to higher interlaminar stresses and delamination growth. The mechanics of instability-related delamination growth (IRDG) had been described previously for the through-width delamination. This paper describes the mechanics of IRDG for the embedded delamination subjected to either uniaxial or axisymmetric loads. The mechanics of IRDG are used to explain the dramatic differences in strain-energy release rates observed for the through-width, the axisymmetrically loaded embedded delamination, and the uniaxially loaded embedded delamination.

Whitcomb, John D.↗

NASA NTRS1990

Mechanics of instability-related delamination growth

Whitcomb, John D.↗

NASA NTRS1991

Gradient Tempering Of Bearing Races

Gradient-tempering process increases fracture toughness and resistance to stress-corrosion cracking of ball-bearing races made of hard, strong steels and subject to high installation stresses and operation in corrosive media. Also used in other applications in which local toughening of high-strength/low-toughness materials required.

Parr, Richardson A.↗

NASA NTRS1994

Modeling heat exchange characteristics of long term space operations: Role of skin wettedness and exercise

The problems of heat exchange during rest and exercise during long term space operations are covered in this report. Particular attention is given to the modeling and description of the consequences of requirement to exercise in a zero-g atmosphere during Space Shuttle flights, especially long term ones. In space environments, there exists no free convection therefore only forced convection occurring by movement, such as pedalling on a cycle ergometer, augments required heat dissipation necessary to regulate body temperature. The requirement to exercise at discrete periods of the day is good practice in order to resist the deleterious consequences of zero-gravity problems and improve distribution of body fluids. However, during exercise (ca. 180 to 250W), in zero-g environments, the mass of eccrine sweating rests as sheets on the skin surface and the sweat cannot evaporate readily. The use of exercise suits with fabrics that have hydrophobic or outwicking properties somewhat distributes the mass of sweat to a larger surface from which to evaporate. However, with no free convection, increased skin wettedness throughout the body surface induces increasing thermal discomfort, particularly during continuous exercise. This report presents several alternatives to aid in this problem: use of intermittent exercise, methods to quantify local skin wettedness, and introduction of a new effective temperature that integrates thermal stress and heat exchange avenues in a zero-g atmosphere.

Gonzalez, Richard R.↗

NASA NTRS1995

Methods of video and shearography inspection

The goal of this research effort was to study methods of video image correlation and electronic shearography for nondestructive evaluation of aerospace components. Methods of physical load application must be developed before interrogations with these methods may be used to qualify hardware. To that end, inspection procedures were developed for a variety of aerospace components and material systems. Experiments were also conducted from which the relationship between the control settings of the electronic shearography apparatus may be related to flaw detectability. A short feasibility study was conducted to determine the applicability of electronic shearography to the determination of the stress intensity factor of a Mode 1 crack tip by measurement of the localized zone of three dimensional plasticity

Lansing, Matthew D.↗

NASA NTRS2006

Optical Links and RF Distribution for Antenna Arrays

An array of three antennas has recently been developed at the NASA Jet Propulsion Laboratory capable of detecting signals at X and Ka band. The array requires a common frequency reference and high precision phase alignment to correlate received signals. Frequency and timing references are presently provided from a remotely located hydrogen maser and clock through a combination of commercially and custom developed optical links. The selected laser, photodetector, and fiber components have been tested under anticipated thermal and simulated antenna rotation conditions. The resulting stability limitations due to thermal perturbations or induced stress on the optical fiber have been characterized. Distribution of the X band local oscillator includes a loop back and precision phase monitor to enable correlation of signals received from each antenna.

antenna array↗

DOE OSTI2026

Machine learning-based interatomic potential development and phase transition analysis of ferroelectric hafnium dioxide

The ferroelectric phase (𝑃⁢𝑐⁢𝑎⁢2 1 , which is in orthorhombic symmetry) of hafnium dioxide (HfO 2 ) has gained much attention due to its potential applications in nanoelectronics and advanced memory devices. However, its complex phase behavior under external stimuli, such as pressure and temperature, remains a subject of intense investigation. This study focuses on developing a machine learning-based interatomic potential (MLIP) that is trained with data from density-functional theory (DFT) calculations to simulate phase transitions and mechanical properties of HfO 2 . The developed MLIP predicts lattice parameters, equations of state, bulk and shear moduli, and elastic constants that closely align with DFT predictions for several phases and at various pressures. Once validated, the MLIP is used to investigate the phase transitions of ferroelectric HfO 2 (𝑃⁢𝑐⁢𝑎⁢2 1 ) under both isobaric and constant stress conditions at elevated temperatures ranging from 200 to 2500 K. We used several complementary methods, including local symmetry identification, radial distribution function, and x-ray diffraction characterization, to identify interesting phase transitions among several competitive hafnia phases predicted from our simulations. The suggested methods uniformly reveal that under pure deviatoric condition, the system favors a transition from the orthorhombic 𝑃⁢𝑐⁢𝑎⁢2 1 phase to a tetragonal (𝑃⁢4 2 /𝑛⁢𝑚⁢𝑐) phase, whereas a zero stress condition drives the system from the 𝑃⁢𝑐⁢𝑎⁢2 1 phase to another orthorhombic (𝑃⁢𝑏⁢𝑐⁢𝑛) phase. These findings provide crucial insights into stress and temperature-induced phase behavior of hafnia, guiding future experimental and theoretical studies for optimizing hafnia-based ferroelectric devices.

Ferroelectric HfO2↗

NASA NTRS1985

Characteristics of EMI generated by negative metal-positive dielectric voltage stresses due to spacecraft charging

Charging of spacecraft surfaces by the environmental plasma can result in differential potentials between metallic structure and adjacent dielectric surfaces in which the relative polarity of the voltage stress is either negative dielectric/positive metal or negative metal/positive dielectric. Negative metal/positive dielectric is a stress condition that may arise if relatively large areas of spacecraft surface metals are shadowed from solar UV and/or if the UV intensity is reduced as in the situation in which the spacecraft is entering into or leaving eclipse. The results of experimental studies of negative metal/positive dielectric systems are given. Information is given on: enhanced electron emission I-V curves; e(3) corona noise vs e(3) steady-state current; the localized nature of e(3) and negative metal arc discharge currents; negative metal arc discharges at stress thresholds below 1 kilovolt; negative metal arc discharge characteristics; dependence of blowoff arc discharge current on spacecraft capacitance to space (linear dimension); and damage to second surface mirrors due to negative metal arcs.

Chaky, R. C.↗

DOE OSTI2022

Stressing Halide Perovskites with Light and Electric Fields

Understanding the light and electric field-induced effects underlying the local changes in optoelectronic properties in lead halide perovskites is crucial to establish a detailed structure–function relationship. Here, in this study, we use single-molecule absorption scanning tunneling microscopy (SMA-STM) to probe the local surface inhomogeneity of a mixed A-site cation/mixed halide perovskite under pulsed 532 nm photoexcitation to gain insight into the varying grain-to-grain absorption behavior at the nanoscale and reduction in the electronic bandgap under illumination. To correlate the observed changes in the absorption signal to structural ones, we utilize synchrotron X-ray STM (SX-STM) where we find that photoexcitation induces changes in the X-ray absorption spectral signatures. Lastly, using pump–probe time-resolved wide-angle X-ray scattering, we show the presence of nonthermal lattice deformations upon photoexcitation which indicate that the excited photocarriers distort the perovskite lattice, corroborating the local electronic changes observed by our STM measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗