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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Realizing the potentials of density functional theory (DFT) and of the materials genome initiative (MGI)

Abstract From 1964 and 1965 to present, the wide spread utilization of an incomplete density functional theory (DFT) has led to mixed results: The second theorem of the theory asserts that the energy functional reaches its minimum if the calculation employs the ground state charge density—without providing a mechanism for finding this density. Calculations purporting to employ DFT have mostly assumed that results obtained with a judiciously selected basis set, following self-consistent iterations, are those of the ground state. The state obtained with a single basis set is a stationary one, among an infinite number of such states, with no proven relation to the actual ground state of the material. Most failures or limitations of the incomplete DFT can be traced to this error. We present results from calculations using the completed DFT. They are in excellent agreement with experiment and portend the realization of the Materials Genome Initiative.

Bagayoko, Diola↗
NASA NTRS1983

Materials investigation of STS-3 parachute failure

Main parachute, No. 2 of SRB A-12 on STS-3, sustained damage during deployment or initial inflation that resulted in its collapse and failure to sustain load. During an investigation of the materials from this parachute, optical and scanning electron microscope analyses were conducted. This examination identified stains and abrasions on vent lines that appear to have been a result of friction contact with its flotation bag lanyard. Mechanical testing of the vent band indicated a reduction in strength of 37 percent obviously due to structural overload, heat, and ocean water exposure. It is concluded from this and other available data that entanglement of parachutes No. 1 and No. 2 during deployment caused adequate structural damage to main parachute No. 2 to render it unable to carry load.

Nichols, R. L.↗
NASA NTRS1986

The effect of resin toughness and modulus on compressive failure modes of quasi-isotropic graphite/epoxy laminates

Compressive failure mechanisms in quasi-isotropic graphite/epoxy laminates were characterized for both unnotched and notched specimens and also following damage by impact. Two types of fibers (Thornel 300 and 700) and four resin systems (Narmco 5208, American Cyanamid BP907, and Union Carbide 4901/MDA and 4901/mPDA) were studied. For all material combinations, failure of unnotched specimens was initiated by kinking of fibers in the 0-degree plies. A major difference was observed, however, in the mode of failure propagation after the 0-degree ply failure. The strength of quasi-isotropic laminates in general increased with increasing resin tensile modulus. The laminates made with Thornel 700 fibers exhibited slightly lower compressive strengths than did the laminates made with Thornel 300 fibers. The notch sensitivity as measured by the hole strength was lowest for the BP907 resin and highest for the 5208 resin. For the materials studied, however, the type of fiber had no effect on the notch sensitivity.

Sohi, M. M.↗
NASA NTRS1987

The effect of resin toughness and modulus on compressive failure modes of quasi-isotropic graphite/epoxy laminates

Compressive failure mechanisms in quasi-isotropic graphite/epoxy laminates were characterized for both unnotched and notched specimens and also following damage by impact. Two types of fibers (Thornel 300 and 700) and four resin systems (Narmco 5208, American Cyanamid BP907, and Union Carbide 4901/MDA and 4901/mPDA) were studied. For all material combinations, failure of unnotched specimens was initiated by kinking of fibers in the 0-degree plies. A major difference was observed, however, in the mode of failure propagation after the 0-degree ply failure. The strength of quasi-isotropic laminates in general increased with increasing resin tensile modulus. The laminates made with Thornel 700 fibers exhibited slightly lower compressive strengths than did the laminates made with Thornel 300 fibers. The notch sensitivity as measured by the hole strength was lowest for the BP907 resin and highest for the 5208 resin. For the materials studied, however, the type of fiber had no effect on the notch sensitivity.

Hahn, H. Thomas↗
DOE OSTI2024

Monitoring of Photovoltaic (PV) Performance and Degradation: Integrated Renewable Energy Systems (IRES) - PV Monitoring Task

The Integrated Renewable Energy System (IRES) testbed demonstration at the Pacific Northwest National Laboratory (PNNL) Sequim campus includes development of a suite of capabilities for tracking the performance of photovoltaic (PV) renewable energy components located on a floating platform (floating PV) and on a shoreline building rooftop. The marine environment represents potentially harsh and corrosive conditions for PV modules. Compared to terrestrial PV, potential concerns for offshore PV arising from high humidity and occasional contact with saltwater, marine wildlife, and aquaculture. These environmental factors can reduce electricity generation efficiency and increase the risk of electrical faults, polymer insulation or jacketing degradation and hydrolysis of the PV cell encapsulant materials. Offshore PV modules may also be exposed to lower temperatures and buoyant and vibrating motions with a floating platform. It is not clear how the long-term performance of floating PV will be affected by these factors. To understand expected energy generation through solar cells on a floating platform, monitoring of the performance of PV modules in the marine environment is needed. This report outlines a plan for long-term testing of IRES PV components utilizing resources of the PNNL Material Aging and Detection (MAaD) Science team and the Marine and Coastal Research Laboratory (MCRL). Equipment applicable for onsite testing and real-time monitoring of the PV performance associated with environmental conditions including temperature, solar irradiance, shading and soiling is included. In case of performance loss, equipment for fault detection, failure analysis, material testing, and further troubleshooting are also available. Through establishment of this capabilities, the enabling IRES project sets the stage for future research to advance off-shore and near-shore energy options for businesses and communities.

14 SOLAR ENERGY↗
NASA NTRS1988

Local crippling of thin-walled graphite-epoxy stiffeners

Results from an experimental and analytical study of the local buckling, postbuckling, and crippling (failure) behavior of channel, zee, and I- and J-section stiffeners made of AS4/3502 graphite-epoxy unidirectional tape are presented. Thirty-six specimens were tested in axial compression. Experimental results indicate the existence of a number of damage initiation modes, all of which involve either delamination in some part of the specimen or local material strength failure in a corner of the specimen. The flange width-to-thickness ratio is found to influence the mode of damage initiation. The inner corner radius strongly affects the crippling stress for the I- and J-section specimens, but was not found to have a significant effect on the crippling stress of channels and zees. Geometrically nonlinear analyses of five specimens were performed with the STAGS general purpose computer code. Correlation between analytical and experimental results is excellent through buckling, but agreement degrades in postbuckling. The discrepancies in postbuckling are attributed to neglect of transverse shearing deformations in the analysis and development of damage in the specimens. Hashin's compressive fiber mode failure criterion correlates reasonably well with the first major damage event in a first ply failure analysis.

Bonanni, David L.↗
NASA NTRS1995

Requirements for energy based constitutive modeling in tire mechanics

The history, requirements, and theoretical basis of a new energy based constitutive model for (rubber) material elasticity, hysteresis, and failure are presented. Energy based elasticity is handled by many constitutive models, both in one dimension and in three dimensions. Conversion of mechanical energy to heat can be modeled with viscoelasticity or as structural hysteresis. We are seeking unification of elasticity, hysteresis, and failure mechanisms such as fatigue and wear. An energy state characterization for failure criteria of (rubber) materials may provide this unification and also help explain the interaction of temperature effects with failure mechanisms which are described as creation of growth of internal crack surface. Improved structural modeling of tires with FEM should result from such a unified constitutive theory. The theory will also guide experimental work and should enable better interpretation of the results of computational stress analyses.

Luchini, John R.↗
NASA NTRS2020

Toward an In-Depth Material Model for Cermet Nuclear Thermal Rocket Fuel Elements

The development and qualification of nuclear thermal propulsion (NTP) fuel element technologies would be aided by an in-depth model of material response and failure modes at operating conditions. Integrated computational materials engineering techniques have the potential to provide such a model, as demonstrated here through three case studies focused on a tungsten-uranium mononitride cermet fuel. The first case focuses on the erosion of tungsten (W, also named wolfram), a nominal coating/cladding material, in hot hydrogen. Ab initio techniques are used to calculate erosion rates and thermal expansion at NTP operating conditions. The second focuses on the stability of uranium mononitride (UN) fuels at high temperature and in the presence of hydrogen. Phase diagram techniques reveal potential instabilities and decomposition pathways at high hydrogen concentrations. The third focuses on using microstructure information to predict high temperature mechanical response and failure of tungsten, used in refractory cermet materials. Combined finite element and discrete dislocation dynamics techniques provide mechanical properties in agreement with experimental methods. The integration of these techniques for an all-encompassing material model is discussed.

cermet↗
NASA NTRS1987

An investigation of the causes of failure of flexible thermal protection materials in an aerodynamic environment

Tests of small panels of advanced flexible reusable surface insulation (AFRSI) were conducted using a small wind tunnel that was designed to simulate Space Shuttle Orbiter entry mean-flow and pulsating aerodynamic loads. The wind tunnel, with a 3 inch wide by 1.75 inch high by 7.5 inch long test section, proved to be capable of continuous flow at dynamic pressures q near 580 psf with fluctuating pressures over 2 psi RMS at an excitation frequency f sub E of 200 Hz. For this investigation, however, the wind tunnel was used to test entry-temperature preconditioned and heat-cleaned AFRSI at q = 280 psf, Prms was nearly equal to 1.2 psi and f sub E = 200 Hz. The objective of these tests was to determine the mechanism of failure of AFRSI at Orbiter entry conditions. Details of the test apparatus and test results are presented.

Coe, Charles F.↗
DOE OSTI2025

Raman scattering of rhenium for secondary pressure calibration

With the increasing number of 100 s GPa experiments in the diamond anvil cell (DAC), improved accuracy in secondary pressure calibrations to extreme pressures is essential. The rhenium equation of state has been proposed as a pressure calibrant via x-ray diffraction with potentially broad applications as it is commonly used as a gasket material in DAC experiments. In this work, we conducted Raman spectroscopy experiments on rhenium in the DAC and report the pressure shift of the E2g mode, a refined high-pressure C44 and mode-Grüneisen parameter above 200 GPa. We used flat, beveled, and toroidal diamond anvils under quasi-hydrostatic and non-hydrostatic conditions. By measuring the E2g mode from the culet edge to the center, we analyzed pressure distribution based on culet type and distance from the anvil center. The shift in the E2g mode can be expressed as a function of pressure, and diamond edge measurements appear reliable across all anvil types. Comparing the center and edge pressures reveals anvil cupping, offering insights into predicting or preventing anvil failure during materials properties measurements at extreme conditions.

Diamond anvil cells↗
NASA NTRS1994

Through-the-thickness tensile strength of textile composites

A series of tests was run to characterize the through-the-thickness tensile strength for a variety of composites that included 2D and 3D braids, 2D and 3D weaves, and prepreg tapes. A new test method based on a curved beam was evaluated. The through-the-thickness deformations were characterized using moire interferometry. Failures were significantly different between the 2D and 3D materials. The 2D materials delaminated between layers due to out-of-plane tensile stresses. The strength of the 2D textile composites did not increase relative to the tapes. The 3D materials failed due to the formation of radial cracks caused by high circumferential stresses along the inner radius. A circumferential crack similar to the 2D materials produced the final failure. Final failure in the 3D materials occurred at a lower bending moment than in other materials. The early failures were caused by radial crack formation rather than low through-the-thickness strength.

Jackson, Wade C.↗
DOE OSTI2022

Dynamic aspects of graphene deformation and fracture from approximate density functional theory

Graphene is one of the most intriguing two-dimensional carbon materials. Its mechanical strength and failure are key concerns for materials engineering and applications. Despite the success of fracture mechanics, the mechanism of how pristine materials fail remains an elusive problem. While many theoretical studies based on molecular dynamics using empirical forcefields have tried to address this question, atomic-scale mechanics are not clearly understood. Especially, a widely employed bond-breaking approach based on the critical bond length has not been rigorously tested. Here, utilizing molecular dynamics simulations with density functional based tight binding, we investigate how the failure of the pristine material initiates. The Wiberg bond order (W BO ) to estimate the change of chemical bonds shows a transition from sp 2 (W BO ~ 1.33) to sp 3 (WBO < 1.0) during the deformation. However, it reveals that a single threshold value for either the WBO or bond length is insufficient to decide failure of pristine material without free edges or defects. Instead, collective behaviors of the local atomic group govern the fracture initiation of pristine graphene. Overall, our study provides dynamic mechanical responses based on quantum mechanics, which have not been captured by empirical forcefields, opening opportunities to design properties by precisely coupling the mechanics and quantum mechanics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Unlocking large compressive strains in thin active elastocaloric layers

Elastocaloric cooling attracts broad interest and rapidly growing attention due to its potential for high efficiency and low environmental impact. While it is common knowledge that triggering reversible entropy and temperature changes with stress applied in compression prevents rapid failures of materials, realizing this regime in elastocaloric systems is highly challenging because nearly all geometries suited for efficient heat transfer are prone to buckling even under modest loads. This work describes a concept of a novel composite, where an active NiTi layer is embedded into a polymer support structure such that the elastocaloric material is entirely in compression when the assembly is subjected to bending. The active layer achieves 8.1 K temperature change at 2.5% compressive strain without buckling. After 10,000 cycles at 2% compressive strain, the composite maintains mechanical integrity without degradation of the elastocaloric effect. The results demonstrate that NiTi and, potentially, other elastocalorically active materials in geometries previously thought impossible can be successfully implemented in regenerative cooling systems operating in compression.

42 ENGINEERING↗
DOE OSTI2023

Machine learning based approach to predict ductile damage model parameters for polycrystalline metals

Damage models for ductile materials typically need to be parameterized, often with the appropriate parameters changing for a given material depending on the loading conditions. This can make parameterizing these models computationally expensive, since an inverse problem must be solved for each loading condition. Using standard inverse modeling techniques typically requires hundreds or thousands of high-fidelity computer simulations to estimate the optimal parameters. Additionally, the time of a human expert is required to set up the inverse model. Machine learning has recently emerged as an alternative approach to inverse modeling in these settings, where the machine learning model is trained in an offline manner and new parameters can be quickly generated on the fly, after training is complete. Here, this work utilizes such a workflow to enable the rapid parameterization of a ductile damage model called TEPLA with a machine learning inverse model. The machine learning model can efficiently estimate the model parameters much faster, as compared to previously employed methods, such as Bayesian calibration. The results demonstrate good accuracy on a synthetic test dataset and is validated against experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of substrate orientation and anisotropic strength on corrosion pits

The complexities of pitting corrosion and its associated pit morphologies are critical for predicting and preventing pit-related failure in materials. With the advances in computational tools, modeling of pitting corrosion has lately gained momentum. We recently developed a phase field model for 3-D pit morphology, and in the current work, the model is utilized to gain insight into the role of substrate orientation and anisotropic strength on crystallographic pits. The influence of these parameters on pit morphology and corrosion metrics such as pit volume, current, pit area, current density, and pit depth are studied. The crystallographic pit morphology changes with substrate orientation but not significantly with anisotropic strength. Finally, the anisotropic strength strongly influences the corrosion metrics whereas most corrosion metrics remain unaffected by substrate orientation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Thermal and electric field driven rf breakdown precursor formation on metal surfaces

The phenomenon of electric breakdown poses serious challenges to the design of devices that operate in high electric field environments. Experimental evidence points toward breakdown events that are accompanied by elevated temperatures and dark current spikes, which is attributed to high-asperity nanostructure formation that enhances the local electric field and triggers a runaway process. However, the exact mechanistic origin of such nanostructures under typical macroscopic operational conditions of electric field and magnetic-field-mediated heating remains poorly understood. In this work, we simulate the evolution of a copper surface under the combined action of the electric fields and elevated temperatures. Using a mesoscale curvature-driven surface evolution model, we show how a copper surface can undergo a type of dynamical instability that naturally leads to the formation of sharp asperities in realistic experimental conditions. Exploring the combined effect of fields and temperature rise, we identify the critical regimes that allow for the formation of breakdown precursors. The results show that thermoelastic stresses, while not essential, can significantly lower the critical electric field required for runaway surface instability, which is consistent with experimental observations that thermal effects can increase breakdown rates. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Competition between roughness and strength for scale-dependent surfaces

Rocks famously have scale-dependent strength, yet the actual dependence is notoriously hard to measure or incorporate into any theoretical framework. Natural rough surfaces present an opportunity to solve the problem. Surfaces sliding in shear evolve as protrusions collide. These asperities can deform or break, thus creating a new surface shape. In particular, natural surfaces have roughness at all scales as well as scale-dependent strength. Based on a scaling analysis, we have previously suggested that the scale-dependent aspect ratio of steady-state surfaces should be proportional to the scale-dependent shear strain at yield. If true, scale-dependent strength could easily be inferred from natural surfaces. Thus, moving beyond the scaling argument to a rigorous treatment of scale-dependent strength for multiscale rough surfaces in shear is important. However, analytic frameworks for analyzing multiscale problems are challenging, as conventional continuum mechanics typically involves a single value for a material property across scales. Here, in this work, we build on the formalism of Persson (2001) that presents a method to compute contact area for rough surfaces with a prescribed topographic spectrum using a stochastic differential equation. The Persson formalism allows for plastic yield under normal loading of otherwise elastic materials and leaves open the possibility of scale-dependent yield stress. In this study, we pursue this route to develop a theory and numerical results for the yielding of a rough, elastoplastic surface with scale-dependent yield stress. Here, we examine surfaces for which the power spectrum of the topography 𝐶 and yield stress 𝑌 follow power laws as a function of scale 𝜆, such that 𝐶∼𝜆 −𝑚 and 𝑌∼𝜆 −𝑛 , respectively. In this formal treatment of the problem, we focus on surfaces in contact and the resulting yield and do not impose shear. Numerical solutions show that the deviation from the elastic scaling solution is bounded as expected by the prior 1D heuristic scaling argument that anticipates the Hurst exponent as 1−𝑛. We also show that the plasticity is expected to erode the contacts if 𝑚 is lower than 𝑛−3, which corresponds to a Hurst exponent lower than 1−𝑛/2. This result is rigorously sound for 2D, i.e., realistic surfaces, and quantitatively different than the prior scaling argument. The theory now permits a correspondingly quantitative approach to interpreting natural surfaces.

elasticity↗