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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Soft elastic constants from phonon spectroscopy in hole-doped Ba 1-x (K,Na) x Fe 2 As 2 and Sr 1-x Na x Fe 2 As 2

We report inelastic x-ray scattering measurements of the in-plane polarized transverse acoustic phonon mode propagating along q ∥ [ 100 ] in various hole-doped compounds belonging to the 122 family of iron-based superconductors. Additionally, the slope of the dispersion of this phonon mode is proportional to the square root of the shear modulus C 66 in the q → 0 limit and, hence, sensitive to the tetragonal to orthorhombic structural phase transition occurring in these compounds. In contrast to a recent report for Ba ( Fe 0.94 Co 0.06 ) 2 As 2 [Weber et al. , Phys. Rev. B 98 , 014516 (2018) ], we find qualitative agreement between values of C 66 deduced from our experiments and those derived from measurements of the Young modulus in Ba 1 - x ( K , Na ) x Fe 2 As 2 at optimal doping. These results provide an upper limit of about 50 Å for the nematic correlation length for the investigated optimally hole-doped compounds. Furthermore, we also studied compounds at lower doping levels exhibiting the orthorhombic magnetic phase, where C 66 is not accessible by volume probes, as well as the C 4 tetragonal magnetic phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Two‐dimensional graphene oxide‐reinforced porous biodegradable polymeric nanocomposites for bone tissue engineering

Abstract This study investigates the mechanical properties and in vitro cytotoxicity of two‐dimensional (2D) graphene oxide nanoribbons and nanoplatelets (GONRs and GONPs) reinforced porous polymeric nanocomposites. Highly porous poly(propylene fumarate) (PPF) nanocomposites were prepared by dispersing 0.2 wt % single‐ and multiwalled SONRs (SWGONRs and MWGONRs) and GONPs. The mechanical properties of scaffolds were characterized using compression testing and in vitro cytocompatibility was assessed using QuantiFlour assay for cellularity and PrestoBlue assay for cell viability. Immunofluorescence was used to assess collagen‐I expression and deposition in the extracellular matrix. Porous PPF scaffolds were used as a baseline control and porous single and multiwalled carbon nanotubes (SWCNTs and MWCNTs) reinforced nanocomposites were used as positive controls. Results show that incorporation of 2D graphene nanomaterials leads to an increase in the mechanical properties of porous PPF nanocomposites with following the trend: MWGONRs > GONPs > SWGONRs > MWCNTs > SWCNTs > PPF control. MWGONRs showed the best enhancement of compressive mechanical properties with increases of up to 26% in compressive modulus (i.e., Young's modulus), ~60% in yield strength, and ~24% in the ultimate compressive strength. Addition of 2D nanomaterials did not alter the cytocompatibility of porous PPF nanocomposites. Furthermore, PPF nanocomposites reinforced with SWGONRs, MWGONRs, and GONPs show an improvement in the adsorption of collagen‐I compared to PPF baseline control. The results of this study show that 2D graphene nanomaterial reinforced porous PPF nanocomposites possess superior mechanical properties, cytocompatibility, and increased protein adsorption. The favorable cytocompatibility results opens avenues for in vivo safety and efficacy studies for bone tissue engineering applications. © 2019 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 107A: 1143–1153, 2019.

Farshid, Behzad↗
DOE OSTI2022

Bio‐Based Piezo‐ and Thermoresistive Photocurable Sensing Materials from Acrylated Epoxidized Soybean Oil

Abstract Bio‐based photocurable polymers are increasingly in demand as environmentally friendly materials for advanced applications. Together with functional fillers, these represent a next step for the generation of functional and active smart materials, compatible with additive manufacturing technologies. Herein, acrylated epoxidized soybean oil (AESO) mixed with different amounts of reduced graphene oxide (rGO) up to 6 wt% in order to obtain UV‐curable piezoresistive and thermoresistive materials, is reported. It is shown that the addition of rGO to AESO hinders the curing process, but always maintains double bond conversions higher than 50%. Composites are characterized by a good dispersion of micrometric filler clusters. Further, the thermal stabilities are close to 300 °C and crosslinking degrees are above 1.75 mmol cm –3 . The Young modulus of the composites decreases with the addition of the rGO fillers, in particular for the higher filler contents, and electrical conductivities up to 0.13 S m –1 are obtained for the composites with the highest rGO content. UV‐curable composites with piezoresistive and thermoresistive responses suitable for applications are thus obtained, characterized by gauge factors around 26 for deformations up to 2% and maximum thermoresistive sensitivity of S = 0.43, values similar to the values obtained for petroleum‐based materials.

Mendes‐Felipe, Cristian↗
DOE OSTI2015

Optical and mechanical properties of nanocrystalline ZrC thin films grown by pulsed laser deposition.

Thin ZrC films (<500 nm) were grown on (100) Si substrates at a substrate temperature of 500 °C by the pulsed laser deposition (PLD) technique using a KrF excimer laser under different CH 4 pressures. Glancing incidence X-ray diffraction showed that films were nanocrystalline, while X-ray reflectivity studies found out films were very dense and exhibited a smooth surface morphology. Optical spectroscopy data shows that the films have high reflectivity (>90%) in the infrared region, characteristic of metallic behavior. Nanoindentation results indicated that films deposited under lower CH 4 pressures exhibited slightly higher nanohardness and Young modulus values than films deposited under higher pressures. As a result, tribological characterization revealed that these films exhibited relatively high wear resistance and steady-state friction coefficients on the order of μ = 0.4.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials

We report the MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ( C ij ) obtained from any ab-initio density-functional theory (DFT) code. The current version of this package reads the output of VASP, ABINIT, and Quantum Espresso codes (but it can be easily generalized to any other DFT code) and performs the appropriate post-processing of elastic constants as per the requirement of the user. This program can also detect the input structure's crystal symmetry and test the mechanical stability of all crystal classes using the Born-Huang criteria. Various useful material-specific properties such as elastic moduli, longitudinal and transverse elastic wave velocities, Debye temperature, elastic anisotropy, 2D layer modulus, hardness, Pugh's ratio, Cauchy's pressure, Kleinman's parameter, and Lame's coefficients, can be estimated using this program. Another existing feature of this program is to employ the ELATE package (2016) [29] and plot the spatial variation of several elastic properties such as Poisson's ratio, linear compressibility, shear modulus, and Young's modulus in three dimensions. Further, the MechElastic package can plot the equation of state (EOS) curves for energy and pressure for a variety of EOS models such as Murnaghan, Birch, Birch-Murnaghan, and Vinet, by reading the inputted energy/pressure versus volume data obtained via numerical calculations or experiments. This package is particularly useful for the high-throughput analysis of elastic and mechanical properties of materials.

2D materials↗
DOE OSTI2020

Self-Repairing Polymer-Modified Cements for High Temperature Geothermal and Fossil Energy Applications

In this work five novel polymer-cement composite formulations were prepared and evaluated as potential cementitious material alternatives to conventional wellbore cement. These cement composites were cured at 200 °C and their mechanical properties, including compressive strength, Young modulus, shear bond strength to steel casing, and self-healing and re-adhering (to steel) capability. Thermal stability was also evaluated by curing these cement materials at 200 °C for up to one month followed by determining their mineralogy and chemical composition by X-ray diffraction spectroscopy, 13C NMR, and total organic carbon. Permeability analysis was performed before and after healing a longitudinal fracture on unmodified cements and polymer-cement composites with the later showing lower (2nd/1st) permeability ratios with respect to base cements. Furthermore, a reduction in permeability of up to 80X on average with respect to their unmodified (base) cement, was observed in two polymer-cement formulations suggesting that the introduction of these polymers bring about self-healing capability. Two of the best performing polymer-cement composites were exposed to 30-day curing period at 200 °C showing that their self-healing capability is maintained. The composite stability is associated to the fact that the polymer material is stable as demonstrated by total organic carbon and NMR spectroscopy. These advanced polymer-cement composites with higher ductility and self-healing capability could be used as alternative wellbore cement materials for geothermal and fossil energy applications.

Rod, Kenton A.↗
DOE OSTI2015

Deformation localization and dislocation channel dynamics in neutron-irradiated austenitic stainless steels

We investigated dynamics of deformation localization and dislocation channel formation in situ in a neutron irradiated AISI 304 austenitic stainless steel and a model 304-based austenitic alloy by combining several analytical techniques including optic microscopy and laser confocal microscopy, scanning electron microscopy, electron backscatter diffraction and transmission electron microscopy. Channel formation was observed at 70% of the formal tensile yield stress for both alloys. It was shown that triple junction points do not always serve as a source of dislocation channels; at stress levels below the yield stress, channels often formed near the middle of the grain boundary. For a single grain, the role of elastic stiffness value (Young modulus) in the channel formation was analyzed; it was shown that in the irradiated 304 steels the initial channels appeared in soft grains with a high Schmid factor located near stiff grains with high elastic stiffness. Moreover, the spatial organization of channels in a single grain was analyzed; it was shown that secondary channels operating in the same slip plane as primary channels often appeared at the middle or at one third of the way between primary channels. The twinning nature of dislocation channels was analyzed for grains of different orientation using TEM. Finally, it was shown that in the AISI 304 steel, channels were twin-free in grains oriented close to [001] and [101] of standard unit triangle; [111]-grains and grains oriented close to Schmid factor maximum contained deformation twins.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Molecular-Dynamics Analysis of the Mechanical Behavior of Plasma-Facing Tungsten

We report a systematic computational analysis of the mechanical behavior of plasma-facing component (PFC) tungsten focusing on the impact of void and helium (He) bubble defects on the mechanical response beyond the elastic regime. Specifically, we explore the effects of porosity and He atomic fraction on the mechanical properties and structural response of PFC tungsten, at varying temperature and bubble size. We find that the Young modulus of defective tungsten undergoes substantial softening that follows an exponential scaling relation as a function of matrix porosity and He atomic content. Beyond the elastic regime, our high strain rate simulations reveal that the presence of nanoscale spherical defects (empty voids and He bubbles) reduces the yield strength of tungsten in a monotonically decreasing fashion, obeying an exponential scaling relation as a function of tungsten matrix porosity and He concentration. Our detailed analysis of the structural response of PFC tungsten near the yield point reveals that yielding is initiated by emission of dislocation loops from bubble/matrix interfaces, mainly 1/2<111> shear loops, followed by gliding and growth of these loops and reactions to form <100> dislocations. Furthermore, dislocation gliding on the <111>{211} twin systems nucleates 1/6<111> twin regions in the tungsten matrix. These dynamical processes reduce the stress in the matrix substantially. Subsequent dislocation interactions and depletion of the twin phases via nucleation and propagation of detwinning partials lead the tungsten matrix to a next deformation stage characterized by stress increase during applied straining. Furthermore, our structural analysis reveals that the depletion of twin boundaries (areal defects) is strongly impacted by the density of He bubbles at higher porosities. After the initial stress relief upon yielding, increase in the dislocation density in conjunction with decrease in the areal defect density facilitates the initiation of dislocation-driven deformation mechanisms in the PFC crystal.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal-organic frameworks

We compiled a test set of chemically and topologically diverse Metal–Organic Frameworks (MOFs) with high accuracy experimentally derived crystallographic structure data. The test set was used to benchmark the performance of Density Functional Theory (DFT) functionals (M06L, PBE, PW91, PBE-D2, PBE-D3, and vdW-DF2) for predicting lattice parameters, unit cell volume, bonded parameters and pore descriptors. On average PBE-D2, PBE-D3, and vdW-DF2 predict more accurate structures, but all functionals predicted pore diameters within 0.5 Å of the experimental diameter for every MOF in the test set. The test set was also used to assess the variance in performance of DFT functionals for elastic properties and atomic partial charges. The DFT predicted elastic properties such as minimum shear modulus and Young's modulus can differ by an average of 3 and 9 GPa for rigid MOFs such as those in the test set. Moreover, we calculated the partial charges by vdW-DF2 deviate the most from other functionals while there is no significant difference between the partial charges calculated by M06L, PBE, PW91, PBE-D2 and PBE-D3 for the MOFs in the test set. We find that while there are differences in the magnitude of the properties predicted by the various functionals, these discrepancies are small compared to the accuracy necessary for most practical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties

Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since investigations on the mechanical behavior of materials at micro/nanoscale have been becoming much more widespread, it is necessary to determine an adequate potential which accurately models the interaction of the atoms for desired applications. In this framework, reliability of multiple embedded atom method based interatomic potentials for predicting the elastic properties was investigated. Assessments were carried out for different copper, aluminum, and nickel interatomic potentials at room temperature which is considered as the most applicable case. Examined force fields for the three species were taken from online repositories of National Institute of Standards and Technology, as well as the Sandia National Laboratories, the LAMMPS database. Using molecular dynamic simulations, the three independent elastic constants, C{sub 11}, C{sub 12}, and C{sub 44}, were found for Cu, Al, and Ni cubic single crystals. Voigt-Reuss-Hill approximation was then implemented to convert elastic constants of the single crystals into isotropic polycrystalline elastic moduli including bulk modulus, shear modulus, and Young's modulus as well as Poisson's ratio. Simulation results from massive molecular dynamic were compared with available experimental data in the literature to justify the robustness of each potential for each species. Eventually, accurate interatomic potentials have been recommended for finding each of the elastic properties of the pure species. Exactitude of the elastic properties was found to be sensitive to the choice of the force fields. Those potentials that were fitted for a specific compound may not necessarily work accurately for all the existing pure species. Tabulated results in this paper might be used as a benchmark to increase assurance of using the interatomic potential that was designated for a problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling

Using first-principles calculations, we systematically study the elastic stiffness constants, mechanical properties, elastic wave velocities, Debye temperature, melting temperature, and specific heat of several thermodynamically stable crystal structures of BixSb 1-x (0 < x < 1) binaries, which are of great interest due to their numerous inherent rich properties, such as thermoelectricity, thermomagnetic cooling, strong spin-orbit coupling (SOC) effects, and topological features in the electronic band structure. We analyze the bulk modulus (B), Young's modulus (E), shear modulus (G), B/G ratio, and Poisson's ratio ($\nu$) as a function of the Bi concentration in BixSb 1-x . The effect of SOC on the above-mentioned properties is further investigated. In general, we observe that the SOC effects cause elastic softening in most of the studied structures. Three monoclinic structures of Bi-Sb binaries are found to exhibit significantly large auxetic behavior due to the hingelike geometric structure of bonds. The Debye temperature and the magnitude of the elastic wave velocities monotonically increase with increasing Sb concentration. However, anomalies were observed at very low Sb concentration. We also discuss the specific-heat capacity versus temperature data for all studied binaries. Our theoretical results are in excellent agreement with the existing experimental and theoretical data. The comprehensive understanding of the material properties such as hardness, mechanical strength, melting temperature, propagation of the elastic waves, auxeticity, and heat capacity is vital for practical applications of the studied binaries.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Structural inheritance and difference between Ti 2 AlC, Ti 3 AlC 2 and Ti 5 Al 2 C 3 under pressure from first principles

The structural inheritance and difference between Ti 2 AlC, Ti 3 AlC 2 and Ti 5 Al 2 C 3 under pressure from first principles are studied. The results indicate that the lattice parameter a are almost the same within Ti 2 AlC, Ti 3 AlC 2 and Ti 5 Al 2 C 3 , and the value of c in Ti 5 Al 2 C 3 is the sum of Ti 2 AlC and Ti 3 AlC 2 which is revealed by the covalently bonded chain in the electron density difference: Al–Ti–C–Ti–Al for Ti 2 AlC, Al–Ti 2 –C–Ti 1 –C–Ti 2 –Al for Ti 3 AlC 2 and Al–Ti 3 –C 2 –Ti 3 –Al–Ti 2 –C 1 –Ti 1 –C 1 –Ti 2 –Al for Ti 5 Al 2 C 3 . The calculated axial compressibilities, volumetric shrinkage, elastic constant c 11 , c 33 /c 11 ratio, bulk modulus, shear modulus, and Young’s modulus of Ti 5 Al 2 C 3 are within the range of the end members (Ti 2 AlC and Ti 3 AlC 2 ) in a wide pressure range of 0–100 GPa. Only Ti 2 AlC is isotropic crystal at about 50 GPa within the Ti–Al–C compounds. All of the Ti 3 d density of states curves of the three compounds move from lower energy to higher energy level with pressure increasing. The similarities of respective bond length, bond overlap population (Ti–C, Ti–Al and Ti–Ti), atom Mulliken charges under pressure as well as the electron density difference for the three compounds are discovered. Among the Ti–Al–C ternary compounds, Ti–Ti bond behaves least compressibility, whereas the Ti–Al bond is softer than that of Ti–C bonds, which can also been confirmed by the density of states and electron density difference. Bond overlap populations of Ti–Ti, Ti–C and Ti–Al indicate that the ionicity interaction becomes more and more stronger in the three structures as the pressure increasing. Lastly, Mulliken charges of Ti 1 , Ti 2 , Ti 3 , C and Al are 0.65, 0.42, 0.39, –0.73, –0.04 at 0 GPa, respectively, which are consistent with the Pauling scale.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1971

Ordering in CuAu

Rapidly quenched CuAu ordered state development on low temperature annealing, presenting Young modulus variation as function of heat treatment time

Brotzen, F. R.↗
NASA NTRS1987

Absolute flux measurements for swift atoms

While a torsion balance in vacuum can easily measure the momentum transfer from a gas beam impinging on a surface attached to the balance, this measurement depends on the accommodation coefficients of the atoms with the surface and the distribution of the recoil. A torsion balance is described for making absolute flux measurements independent of recoil effects. The torsion balance is a conventional taut suspension wire design and the Young modulus of the wire determines the relationship between the displacement and the applied torque. A compensating magnetic field is applied to maintain zero displacement and provide critical damping. The unique feature is to couple the impinging gas beam to the torsion balance via a Wood's horn, i.e., a thin wall tube with a gradual 90 deg bend. Just as light is trapped in a Wood's horn by specular reflection from the curved surfaces, the gas beam diffuses through the tube. Instead of trapping the beam, the end of the tube is open so that the atoms exit the tube at 90 deg to their original direction. Therefore, all of the forward momentum of the gas beam is transferred to the torsion balance independent of the angle of reflection from the surfaces inside the tube.

Fink, M.↗
NASA NTRS1939

The Column Strength of Two Extruded Aluminum-Alloy H-Sections

Extruded aluminum-alloy members of various cross sections are used in aircraft as compression members either singly or as stiffeners for aluminum-alloy sheet. In order to design such members, it is necessary to know their column strength or, in the case of stiffeners, the value of the double modulus, which is best obtained for practical purposes from column tests. Column tests made on two extruded h-sections are described, and column formulas and formulas for the ratio of the double modulus to Young's modulus, based on the tests, are given.

Osgood, William R↗
NASA NTRS1993

Assessment of damage in ceramics and ceramic matrix composites using ultrasonic techniques

This paper addresses the application of ultrasonic sensing to damage assessment in ceramics and ceramic matrix composites. It focuses on damage caused by thermal shock or oxidation at elevated temperatures, which often results in elastic anisotropy. This damaged-induced anisotropy is determined by measuring the velocities of ultrasonic waves in different propagation directions. Thermal shock damage is assessed in ceramic samples of reaction bonded silicon nitride (RBSN). Thermal shock treatment from different temperatures up to 1000 C is applied to produce the microcracks. Results indicate that most microcracks produced by thermal shock are located near sample surfaces. Ultrasonic measurements using the surface wave method are found to correlate well with measurements of degradation of mechanical properties obtained independently by other authors using destructive methods. Oxidation damage is assessed in silicon carbide fiber/reaction bonded silicon nitride matrix (SCS-6/RBSN) composites. The oxidation is done by exposing the samples in a flowing oxygen environment at elevated temperatures, up to 1400 C, for 100 hr. The Youngs' modulus in the fiber direction as obtained from ultrasonic measurements decreases significantly at 600 C but retains its original value at temperatures above 1200 C. This agrees well with the results of destructive tests by other authors. On the other hand, the transverse moduli obtained from ultrasonic measurements decrease continually until 1200 C. Measurements on the shear stiffnesses show behavior similar to the transverse moduli. The results of this work show that the damage-induced anisotropy in both ceramics and ceramic matrix composites can be determined successfully by ultrasonic methods. This suggests the possibility of assessing damage severity using ultrasonic techniques.

Chu, Y. C.↗