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At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Capturing the softening in T91 steel annealed with molten LBE through interfacial gradient plasticity

In order to study the effect of annealing with molten lead–bismuth eutectic alloy (mLBE) on the mechanical properties of T91 steel, micropillar compression tests were analyzed through the consideration of mechanical interface energy terms within gradient plasticity. The stress–strain curves of the micropillars showed significant stochastic effects, characterized by a different elastic and plastic behavior response for each pillar. Among the various pillars, some exhibited a similar trilinear behavior. Scanning electron microscopy (SEM) images of these specimens demonstrated localized slip deformation and slip planes after compression, while transmission electron microscopy (TEM) images showed the presence of a severe slip zone along the random grain boundaries (RGBs), indicating that the GBs played a dominant role in the deformation/slip. By employing interfacial gradient plasticity that can explicitly account for the presence of GBs, the trilinear response was captured, allowing for the determination of the mechanical interface parameter. As anticipated the pillars which underwent severe slip at the GBs had a lower value for the mechanical interface parameter. Finally, annealing with mLBE can, therefore, in some cases result in softening in the overall stress–strain, as it lowers the mechanical interface energy of GBs.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Assessing the capability of continuum and discrete particle methods to simulate gas-solids flow using DNS predictions as a benchmark

For this study, gas–solids flow in a three-dimension periodic domain was numerically investigated by direct numerical simulation (DNS), computational fluid dynamic-discrete element method (CFD-DEM) and two-fluid model (TFM). DNS data obtained by finely resolving the flow around every particle are used as a benchmark to assess the validity of coarser DEM and TFM approaches. The CFD-DEM predicts the correct cluster size distribution and under-predicts the macro-scale slip velocity even with a grid size as small as twice the particle diameter. The TFM approach predicts larger cluster size and lower slip velocity with a homogeneous drag correlation. Although the slip velocity can be matched by a simple modification to the drag model, the predicted voidage distribution is still different from DNS: Both CFD-DEM and TFM over-predict the fraction of particles in dense regions and under-predict the fraction of particles in regions of intermediate void fractions. Also, the cluster aspect ratio of DNS is smaller than CFD-DEM and TFM. Since a simple correction to the drag model can predict a correct slip velocity, it is hopeful that drag corrections based on more elaborate theories that consider voidage gradient and particle fluctuations may be able to improve the current predictions of cluster distribution.

42 ENGINEERING↗
DOE OSTI2021

Methane Exhaust Measurements at Gathering Compressor Stations in the United States

Unburned methane entrained in exhaust from natural gas-fired compressor engines (“combustion slip”) can account for a substantial portion of station-level methane emissions. A novel in-stack, tracer gas method was coupled with Fourier transform infrared (FTIR) species measurements to quantify combustion slip from natural gas compressor engines at 67 gathering and boosting stations owned or managed by nine “study partner” operators in 11 U.S. states. The mean methane emission rate from 63 four-stroke, lean-burn (4SLB) compressor engines was 5.62 kg/h (95% CI = 5.15–6.17 kg/h) and ranged from 0.3 to 12.6 kg/h. The mean methane emission rate from 39 fourstroke, rich-burn (4SRB) compressor engines was 0.40 kg/h (95% CI = 0.37– 0.42 kg/h) and ranged from 0.01 to 4.5 kg/h. Study results for 4SLB engines were lower than both the U.S. EPA compilation of air pollutant emission factors (AP-42) and Inventory of U.S. Greenhouse Gas Emissions and Sinks (GHGI) by 8 and 9%, respectively. Study results for 4SRB engines were 43% of the AP-42 emission factor and 8% of the GHGI emission factor, the latter of which does not distinguish between engine types. Total annual combustion slip from the U.S. natural gas gathering and boosting sector was modeled using measured emission rates and compressor unit counts from the U.S. EPA Greenhouse Gas Reporting Program. Modeled results [328 Gg/y (95% CI = 235–436 Gg/y) of unburned methane] would account for 24% (95% CI = 17–31%) of the 1391 Gg of methane emissions for “Gathering and Boosting Stations”, or 6% of the net emissions for “Natural Gas Systems” (5598 Gg) as reported in the 2020 U.S. EPA GHGI. In conclusion, gathering and boosting combustion slip emissions reported in the 2020 GHGI (374 Gg) fall within the uncertainty of this model.

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

Geometrical Frustration and Defect Formation in Growth of Colloidal Nanoparticle Crystals on a Cylinder: Implications for Assembly of Chiral Nanomaterials

Using a combination of experiment and simulation, we study how two-dimensional (2D) crystals of colloidal nanoparticles grow on cylindrical substrates. The cylindrical geometry allows us to examine growth in the absence of Gaussian curvature but in the presence of a closure constraint - the requirement that a crystal loops back onto itself. In some cases, this constraint results in structures that have been observed previously in theory and nonequilibrium packing experiments: chiral crystals and crystals with linear defects known as "line slips". More generally, though, the structures we see differ from those that have been observed: the line slips are kinked and contain partial vacancies. We show that these structures arise because the cylinder changes how the crystal grows. After a crystal wraps around the cylinder and touches itself, it must grow preferentially along the cylinder axis. As a result, crystals with a chiral line slip tend to trap partial vacancies. Indeed, we find that line slips that are less aligned with the cylinder axis incorporate more partial vacancies on average than the ones that are more aligned. Here, these results show that crystal growth on a cylinder is frustrated by the closure requirement, a finding that may shed some light on the assembly of biological nanosystems such as tobacco mosaic virus and might inform ways to fabricate chiral optical nanomaterials.

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

Block Tectonics across Western Tibet and Multi-Millennial Recurrence of Great Earthquakes on the Karakax Fault

We report that fault slip rates are critical to quantify continental deformation. Those along the Karakax fault (northwestern Altyn Tagh Fault: ATF) have been debated, even though it is one of Tibet's most outstanding active faults. At Taersa, using LiDAR measurements of terrace and fan riser offsets (~6 to ~500 m) and 10 Be/ 26 Al dating of alluvial surfaces (<210 ka), we obtain a late Quaternary slip rate of ~2.5 ± 0.5 mm/yr. This doubles the ~2.6 ± 0.5 mm/yr rate time span found to the east and west. We interpret the ~150 km-long, free-faced rupture along the fault to be that of the M ~ 7.6 event felt in Hotan in 1882. Characteristic slip (~6 m) during four large earthquakes since ~10 ka implies a ~2500 ± 500 years return time. A ~3 mm/yr rate is consistent with the ~80 km offset of the Karakax river since uplift of the West Kunlun range and sediment deposition in the Tarim foreland accelerated, ~24 Ma ago. The faster slip rate (~10.5 mm/yr) on the central ATF matches the sum of those along the reactivated West Tibetan terrane boundaries (Karakax and Longmu-Gozha Co faults) at the Uzatagh triple junction (~36°N, 83°E). The abrupt termination and altitude drop of the Karakorum range where the Longmu Co and Karakorum faults meet (Angmong junction), also reflect triple junction kinematics. Such localized changes account for the rise of the Karakorum and West Kunlun ranges and support lithospheric block tectonics rather than diffusely distributed deformation.

58 GEOSCIENCES↗
DOE OSTI2015

Universal Quake Statistics: From Compressed Nanocrystals to Earthquakes

Slowly-compressed single crystals, bulk metallic glasses (BMGs), rocks, granular materials, and the earth all deform via intermittent slips or “quakes”. We find that although these systems span 12 decades in length scale, they all show the same scaling behavior for their slip size distributions and other statistical properties. Remarkably, the size distributions follow the same power law multiplied with the same exponential cutoff. The cutoff grows with applied force for materials spanning length scales from nanometers to kilometers. The tuneability of the cutoff with stress reflects “tuned critical” behavior, rather than self-organized criticality (SOC), which would imply stress-independence. A simple mean field model for avalanches of slipping weak spots explains the agreement across scales. It predicts the observed slip-size distributions and the observed stressdependent cutoff function. In conclusion, the results enable extrapolations from one scale to another, and from one force to another, across different materials and structures, from nanocrystals to earthquakes.

58 GEOSCIENCES↗
DOE OSTI2015

Experiments and Model for Serration Statistics in Low-Entropy, Medium-Entropy, and High-Entropy Alloys

High-entropy alloys (HEAs) are new alloys that contain five or more elements in roughly equal proportion. We present new experiments and theory on the deformation behavior of HEAs under slow stretching (straining), and observe differences, compared to conventional alloys with fewer elements. For a specific range of temperatures and strain-rates, HEAs deform in a jerky way, with sudden slips that make it difficult to precisely control the deformation. An analytic model explains these slips as avalanches of slipping weak spots and predicts the observed slip statistics, stress-strain curves, and their dependence on temperature, strain-rate, and material composition. The ratio of the weak spots’ healing rate to the strain-rate is the main tuning parameter, reminiscent of the Portevin-LeChatellier effect and time-temperature superposition in polymers. Our model predictions agree with the experimental results. The proposed widely-applicable deformation mechanism is useful for deformation control and alloys design.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Size-dependent dislocation–twin interactions

Dislocation–twin interactions critically control the plastic deformation and ultrahigh strength of nanotwinned metals. In this paper, we report a strong twin-thickness dependence of dislocation–twin interaction mechanisms from the tensile deformation of face-centered cubic metallic nanocrystals by in situ nanomechanical testing. Direct observations at atomic scale reveal that the predominant dislocation–twin interaction abruptly changes from dislocation transmission on the {111} slip planes to the unusual (100) slip plane of the twin, when the twin thickness is smaller than 4 layers. Using atomistic simulations, we find that the energy barrier for {100} slip transmission mechanism gradually decreases, with decreasing twin thickness, below the energy level required for normal (111) slip transmission, which remains identical for all twin sizes. Our in situ observations and simulations provide atomistic insights into a fundamentally new mechanism of plasticity in nanotwinned metals, down to the lowest twin size limit.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Reinterpreting π-stacking

The nature of π–π interactions has long been debated. The term “π-stacking” is considered by some to be a misnomer, in part because overlapping π-electron densities are thought to incur steric repulsion, and the physical origins of the widely-encountered “slip-stacked” motif have variously been attributed to either sterics or electrostatics, in competition with dispersion. Here, we use quantum-mechanical energy decomposition analysis to investigate π–π interactions in supramolecular complexes of polycyclic aromatic hydrocarbons, ranging in size up to realistic models of graphene, and for comparison we perform the same analysis on stacked complexes of polycyclic saturated hydrocarbons, which are cyclohexane-based analogues of graphane. Our results help to explain the short-range structure of liquid hydrocarbons that is inferred from neutron scattering, trends in melting-point data, the interlayer separation of graphene sheets, and finally band gaps and observation of molecular plasmons in graphene nanoribbons. Analysis of intermolecular forces demonstrates that aromatic π–π interactions constitute a unique and fundamentally quantum-mechanical form of non-bonded interaction. Not only do stacked π–π architectures enhance dispersion, but quadrupolar electrostatic interactions that may be repulsive at long range are rendered attractive at the intermolecular distances that characterize π-stacking, as a result of charge penetration effects. The planar geometries of aromatic sp 2 carbon networks lead to attractive interactions that are “served up on a molecular pizza peel”, and adoption of slip-stacked geometries minimizes steric (rather than electrostatic) repulsion. The slip-stacked motif therefore emerges not as a defect induced by electrostatic repulsion but rather as a natural outcome of a conformational landscape that is dominated by van der Waals interactions (dispersion plus Pauli repulsion), and is therefore fundamentally quantum-mechanical in its origins. This reinterpretation of the forces responsible for π-stacking has important implications for the manner in which non-bonded interactions are modeled using classical force fields, and for rationalizing the prevalence of the slip-stacked π–π motif in protein crystal structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Cytosine monohydrate under mechanical stress

We report nanoindentation performed with a conospherical tip on the (100) face of cytosine monohydrate (CM) revealed a highly anisotropic response over a range of loads. Post-indent atomic force microscopy images identified an asymmetric deformation response owing to the pro-chiral structure of the surface. Activation of low rugosity slip planes induces movement of π-stacks rather than their displacement along the 1-dimensional hydrogen bonded ribbon direction. Anisotropy arises because slip can only propagate to one side of the indent, as the tip itself imparts a barrier to slip on the preferred plane thereby forcing the activation of secondary slip systems and pileup. The anisotropic deformation is of interest in relation to previous work which proposed a ribbon–rotation model to account for the topotactic conversion between CM and the product of its dehydration. The asymmetry in the nanomechanical properties exhibited by CM provides further support for the rotational model put forth and also serves to underscore the inherent relationship between a hydrate's mechanical properties and its solid state dehydration mechanism.

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

Further modeling of q 95 windows for the suppression of edge localized modes by resonant magnetic perturbations in the DIII-D tokamak

An improved resonant plasma response model that more accurately captures the physics of the interaction between a tokamak plasma and a resonant magnetic perturbation (RMP) is developed. The model interpolates between the linear and the nonlinear response regimes and takes into account the fact that the slip-frequency is non-zero in the nonlinear regime. The improved model is incorporated into the extended perturbed equilibrium code (EPEC) toroidal asymptotic matching code. The modified EPEC code is used to investigate RMP-induced edge-localized-mode (ELM) suppression in DIII-D H-mode discharge #145380. Somewhat surprisingly, allowing for a finite slip-frequency (i.e., relaxing the so-called no-slip constraint) is found to only slightly facilitate the locking of driven magnetic island chains to the RMP, and, hence, to only slightly facilitate RMP-induced ELM suppression. This is true despite the fact that the nature of non-locked island solutions is radically different when the no-slip constraint is imposed compared to when it is relaxed (in the first case, the widths of the island chains driven at the rational surfaces pulsate, and in the second case, they remain steady). The previously obtained conclusion that the response of a typical H-mode tokamak plasma to an RMP cannot be accurately modeled by linear theory is confirmed. Here, the previously obtained conclusion that the best agreement between theory and observations is achieved by assuming that the natural frequencies of tearing modes, in the absence of the RMP, are determined by the local equilibrium E × B velocity is also confirmed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Assessing models of force-dependent unbinding rates via infrequent metadynamics

Protein–ligand interactions are crucial for a wide range of physiological processes. Many cellular functions result in these non-covalent “bonds” being mechanically strained, and this can be integral to proper cellular function. Broadly, two classes of force dependence have been observed—slip bonds, where the unbinding rate increases, and catch bonds, where the unbinding rate decreases. Despite much theoretical work, we cannot predict for which protein–ligand pairs, pulling coordinates, and forces a particular rate dependence will appear. Here, we assess the ability of MD simulations combined with enhanced sampling techniques to probe the force dependence of unbinding rates. We show that the infrequent metadynamics technique correctly produces both catch and slip bonding kinetics for model potentials. We then apply it to the well-studied case of a buckyball in a hydrophobic cavity, which appears to exhibit an ideal slip bond. Finally, we compute the force-dependent unbinding rate of biotin–streptavidin. Here, the complex nature of the unbinding process causes the infrequent metadynamics method to begin to break down due to the presence of unbinding intermediates, despite the use of a previously optimized sampling coordinate. Allowing for this limitation, a combination of kinetic and free energy computations predicts an overall slip bond for larger forces consistent with prior experimental results although there are substantial deviations at small forces that require further investigation. Furthermore, this work demonstrates the promise of predicting force-dependent unbinding rates using enhanced sampling MD techniques while also revealing the methodological barriers that must be overcome to tackle more complex targets in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Fabrics coated with lubricated nanostructures display robust omniphobicity

The development of a stain-resistant and pressure-stable textile is desirable for consumer and industrial applications alike, yet it remains a challenge that current technologies have been unable to fully address. Traditional superhydrophobic surfaces, inspired by the lotus plant, are characterized by two main components: hydrophobic chemical functionalization and surface roughness. While this approach produces water-resistant surfaces, these materials have critical weaknesses that hinder their practical utility, in particular as robust stain-free fabrics. For example, traditional superhydrophobic surfaces fail (i.e., become stained) when exposed to low-surface-tension liquids, under pressure when impacted by a high-velocity stream of water (e. g., rain), and when exposed to physical forces such as abrasion and twisting. We have recently introduced slippery lubricant-infused porous surfaces (SLIPS), a self-healing, pressure-tolerant and omniphobic surface, to address these issues. Herein we present the rational design and optimization of nanostructured lubricant-infused fabrics and demonstrate markedly improved performance over traditional superhydrophobic textile treatments: SLIPS-functionalized cotton and polyester fabrics exhibit decreased contact angle hysteresis and sliding angles, omni-repellent properties against various fluids including polar and nonpolar liquids, pressure tolerance and mechanical robustness, all of which are not readily achievable with the state-of-the-art superhydrophobic coatings.

Shillingford, C↗
DOE OSTI2024

Utilizing integrated neutron diffraction and elastoplastic self-consistent crystal plasticity model to quantitatively assess the strengthening mechanism in Al–12.5Ce and Al–12.5Ce–0.4Mg alloys

An integrated in-situ neutron diffraction and elastic plastic self-consistent crystal plasticity (EPSC-CP) modeling scheme is performed on a binary Al–12Ce alloy and a ternary Al–12Ce–0.4Mg alloys. Using this scheme, the constitutive parameters, i.e. elastic constants and slip system parameters of individual phases can be calibrated which can be used in microstructure-based CP models to predict materials performance. From this study, it is shown that the elastic constants of Al 11 Ce 3 intermetallics calculated from density function theory calculation in the literature are rather accurate. When applied to the EPSC-CP model, the lattice strains of both the binary and ternary alloys are correctly predicted as compared with experiments, and large lattice strain differences between Al (100) plane and Al 11 Ce 3 (010) plane are demonstrated. The slip system parameters calibrated by the scheme shows that the addition of 0.4 wt% Mg in the alloy has little influence on the critical resolved shear stress of initial dislocation glide in the Al matrix which caused plastic yield in the material. This can be explained by the very dilute Mg solute content in the Al solid solution, causing large spacing of Al–Mg lattice misfit sites and little impact on resistance of dislocation glide at initial yield. The 0.4 wt% Mg addition, on the other hand, has a large influence on the hardening term in the slip system parameters, indicating those Al–Mg misfit sites do help dislocation accumulation during the deformation. The impact of dilute Mg addition on the Al slip system parameters is also reflected in the flow behavior of the ternary alloy: little impact on the yield stress, but a large impact on working hardening and tensile strength of the materials which is consistent with the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2016

An improved geodetic source model for the 1999 M W 6.3 Chamoli earthquake, India

Here, we introduce a distributed slip model for the 1999 M W 6.3 Chamoli earthquake of north India using interferometric synthetic aperture radar (InSAR) data from both ascending and descending orbits and Bayesian estimation of confidence levels and trade-offs of the model geometry parameters. The results of fault-slip inversion in an elastic half-space show that the earthquake ruptured a |$9 _{ - 2.2}^{\circ + 3.4}$| northeast-dipping plane with a maximum slip of ~1 m. The fault plane is located at a depth of ~|$15.9_{ - 3.0}^{ + 1.1}$| and is ~120 km north of the Main Frontal Thrust, implying that the rupture plane was on the northernmost detachment near the mid-crustal ramp of the Main Himalayan Thrust. The InSAR-determined moment is 3.35 × 10 18 Nm with a shear modulus of 30 GPa, equivalent to M W 6.3, which is smaller than the seismic moment estimates of M W 6.4-6.6. Possible reasons for this discrepancy include the trade-off between moment and depth, uncertainties in seismic moment tensor components for shallow dip-slip earthquakes and the role of earth structure models in the inversions. The released seismic energy from recent earthquakes in the Garhwal region is far less than the accumulated strain energy since the 1803 M S 7.5 earthquake, indicating substantial hazard of future great earthquakes.

58 GEOSCIENCES↗
DOE OSTI2026

Slow Quasiparticle Dynamics and Anyonic Statistics in a Fractional Quantum Hall Fabry-Pérot Interferometer

Anyons are two-dimensional particles with fractional exchange statistics that emerge as elementary excitations of fractional quantum Hall phases. Experimentally, their exchange statistics can be measured in the edge-state Fabry-Pérot interferometer, wherein the presence of 𝑁 𝑞⁢𝑝 localized anyons contributes a phase 𝑁 𝑞⁢𝑝⁢ 𝜃 𝑎 to the interference pattern where 𝜃 𝑎 is twice the exchange phase. Here we report the observation of large, hysteretic phase jumps in a monolayer graphene Fabry-Pérot interferometer at 𝜈 = 1/3. When the filling factor is increased from 𝜈 < 1/3 toward the center of the plateau, we observe phase slips with magnitude Δ⁢𝜃 ≈ 2⁢𝜋/3, consistent with the addition of individual quasiparticles to the interferometer bulk. These phase slips occur as instantaneous jumps in the interference signal, with intervals between the jumps indicating quasiparticle equilibration times exceeding 20 min. We use this long timescale to investigate the effect of changes in interferometer area 𝐴 𝐼 and 𝑁 𝑞⁢𝑝 independently at fixed magnetic field, revealing a striking memory effect in the phase slip magnitude. In particular, as the 𝜈 =1/3 plateau is approached from higher filling, we observed phase slips with Δ⁢𝜃 significantly larger than 2⁢𝜋/3 over the same range of gate voltage where quantized jumps are seen for increasing 𝜈. We discuss this asymmetry in terms of bulk-edge coupling of quasiparticles localized near the edge or in the bulk, and argue that this effect can be qualitatively reconciled with theoretical expectations for strongly interacting quasiparticles in the presence of weak disorder and strongly nonequilibrium charge dynamics. Besides providing a replication of interferometric measurements sensitive to 𝜃 𝑎 , our results highlight the key role played by charge dynamics on signatures of the anyon phase, and demonstrate that fractional quasiparticles can be indefinitely localized in nonequilibrium configurations.

anyons↗
DOE OSTI2018

Twinning and Dislocation Evolution during Shock Compression and Release of Single Crystals: Real-Time X-Ray Diffraction

Determining the temporal evolution of twinning and/or dislocation slip, in real time (nanoseconds), in single crystals subjected to plane shock wave loading is a long-standing scientific need. Non-cubic crystals pose special challenges because they have many competing slip and twinning systems. Here, we report on time-resolved, in situ, synchrotron Laue x-ray diffraction measurements during shock compression and release of magnesium single crystals that are subjected to compression along the c-axis. Significant twinning was observed directly during stress release following shock compression; during compression, only dislocation slip was observed. Our measurements unambiguously distinguish between twinning and dislocation slip on nanosecond timescales in a shocked hexagonal-close-packed metal.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Hierarchical 3D Nanolayered Duplex-Phase Zr with High Strength, Strain Hardening, and Ductility

Nanolayered, bimetallic composites are receiving increased attention due to an exceptional combination of strength and thermal stability not possible from their coarse-layered counterparts or constituents alone. Yet, due to their 2D planar, unidirectional arrangement, they are highly anisotropic, which results in limited strain hardening and ductility. Therefore, like many high-performance, ultrastrong materials of our time, they succumb to the usual strength-ductility trade-offs. Here we present the formation of a novel hierarchical microstructure, comprised of crystals consisting of 3D nanolayered α/β–Zr networks. By direct comparison with coarse-layered material of the same chemistry, we show that the unusual hierarchical 3D structure gives rise to high strain hardening, high strength, and high ductility. Using TEM analysis and hysteresis testing, we discovered that the 3D randomly oriented biphase boundaries result in progressively dispersive rather than localized slip with increasing strain. Dislocation activity in the α–Zr lamellae transitions from single slip to multislip and eventually to multimodal slip as strain increases. Furthermore, the diffusive slip-promoting properties of 3D layered networks can potentially invoke simultaneous high strength, strain hardening, and ductility, and reveal a new target in the microstructural design of high performance structural materials.

36 MATERIALS SCIENCE↗