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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Investigation of carbon incorporation in laser-assisted MOCVD of GaN

Background carbon (C) impurity incorporation in metalorganic chemical vapor deposition (MOCVD) grown gallium nitride (GaN) represents one of the major issues in further improving GaN vertical power device performance. This work presents a laser-assisted MOCVD (LA-MOCVD) technique to address the high-C issue in MOCVD homoepitaxial GaN under different growth rate (Rg) regimes and studies the correlations between [C] and Rg. [C] in LA-MOCVD GaN is reduced by 50%–90% as compared to the conventional MOCVD GaN for a wide growth rate range between 1 and 16 μm/h. A mass-transport based model is developed to understand the C incorporation at different Rg regimes. The results obtained from the developed model are in good agreement with experimental data. The model further reveals that LA-MOCVD effectively suppresses C incorporation by reducing the active C species in the gas phase. Moreover, high step velocity in step flow growth mode can facilitate C incorporation at fast Rg, exhibiting steeper C increase. The theoretical model indicates that [C] can be suppressed below 1016 cm−3 with a fast growth rate (Rg) of 10 μm/h by utilizing higher power LA-MOCVD and freestanding GaN substrates with larger off-cut angles.

Physics↗
DOE OSTI2022

Frictional properties of Opalinus Clay: influence of humidity, normal stress and grain size on frictional stability

SUMMARY The Opalinus Clay (OPA) is a clay-rich formation considered as a potential host rock for radioactive waste repositories and as a caprock for carbon storage in Switzerland. Its very low permeability (10−19 to 10−21 m2) makes it a potential sealing horizon, however the presence of faults that may be activated during the lifetime of a repository project can compromise the long-term hydrological confinement, and lead to mechanical instability. Here, we have performed laboratory experiments to test the effect of relative humidity (RH), grain size (g.s.) and normal stress on rate-and-state frictional properties and stability of fault laboratory analogues corresponding to powders of OPA shaly facies. The sifted host rock powders at different grain size fractions (<63 μm and 63 < g.s. < 125 μm), at room (∼25 per cent) and 100 per cent humidity, were slid in double-direct shear configuration, under different normal stresses (5–70 MPa). We observe that peak friction, μpeak and steady-state friction, μss, depend on water vapour content and applied normal stress. Increasing relative humidity from ∼25 per cent RH (room humidity) to 100 per cent RH causes a decrease of frictional coefficient from 0.41 to 0.35. The analysis of velocity-steps in the light of rate-and-state friction framework shows that the stability parameter (a–b) is always positive (velocity-strengthening), and it increases with increasing sliding velocity and humidity. The dependence of (a–b) on slip rate is lost as normal stress increases, for each humidity condition. By monitoring the variations of the layer thickness during the velocity steps, we observe that dilation (Δh) is directly proportional to the sliding velocity, decreases with normal stress and is unaffected by humidity. Microstructural analysis shows that most of the deformation is accommodated within B-shear zones, and the increase of normal stress (σn) promotes the transition from strain localization and grain size reduction to distributed deformation on a well-developed phyllosilicate network. These results suggest that: (1) the progressive loss of velocity dependence of frictional stability parameter (a–b) at σn > 35 MPa is dictated by a transition from localized to distributed deformation and (2) water vapour content does not affect the deformation mechanisms and dilation, whereas it decreases steady-state friction (μss), and enhances fault stability.

58 GEOSCIENCES↗
DOE OSTI2021

Bringing discrete-time Langevin splitting methods into agreement with thermodynamics

In light of the recently published complete set of statistically correct Grønbech–Jensen (GJ) methods for discrete-time thermodynamics, we revise a differential operator splitting method for the Langevin equation in order to comply with the basic GJ thermodynamic sampling features, namely, the Boltzmann distribution and Einstein diffusion, in linear systems. This revision, which is based on the introduction of time scaling along with flexibility of a discrete-time velocity attenuation parameter, provides a direct link between the ABO splitting formalism and the GJ methods. This link brings about the conclusion that any GJ method has at least weak second order accuracy in the applied time step. It further helps identify a novel half-step velocity, which simultaneously produces both correct kinetic statistics and correct transport measures for any of the statistically sound GJ methods. Explicit algorithmic expressions are given for the integration of the new half-step velocity into the GJ set of methods. Finally, numerical simulations, including quantum-based molecular dynamics (QMD) using the QMD suite Los Alamos Transferable Tight-Binding for Energetics, highlight the discussed properties of the algorithms as well as exhibit the direct application of robust, time-step-independent stochastic integrators to QMD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Utah FORGE Friction-Permeability-Seismicity Laboratory Experiments with Non-Linear Acoustics

Laboratory experimental data on saw-cut interface of Westerly Granite and Utah Forge granitoid rocks. Experiments include velocity-stepping and fluid pressure stepping experiments. Mechanical data from 3 ISCO pumps connected to a Temco pressure vessel measure axial, confining and fault: fluid pressure (kPa), fluid flow rate (mL/min) and volume remaining in pump (mL). Non-linear acoustic data acquired via Verasonics systems connected to PZTs inside the pressure vessel give the timeshift, amplitude and RMS amplitude of the passing P-wave.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Thermodynamic and Kinetic Modulation of Methylammonium Lead Bromide Crystallization Revealed by In Situ Monitoring

Hybrid organic–inorganic perovskite (HOIP) crystals are promising optoelectronic materials, but little is known about either the thermodynamic and kinetic controls on crystal growth or the underlying growth mechanism(s). Herein, we use fluid cell atomic force microscopy (AFM) and solution nuclear magnetic resonance (NMR) spectroscopy to investigate growth of the model HOIP crystal CH 3 NH 3 PbBr 3 (MAPbBr 3 ) and to determine how formic acid (HCOOH) modulates the thermodynamics and kinetics of growth. The results show that growth of MAPbBr 3 in dimethylformamide (DMF) proceeds through the classical pathway by the spreading of atomic crystal steps generated at screw dislocations on the {100} surface. Temperature dependent step velocity measurements demonstrate that with increasing concentration, HCOOH decreases both the solubility of MAPbBr 3 and the kinetic coefficient (b) of step movement. 1 H-NMR measurements indicate that HCOOH increases the lifetime of the methylammonium (MA + ) ions and promotes the association of MAPbBr 3 , thus tuning the solubility of the perovskite. HCOOH also alters the molecular tumbling motion and bulk diffusion of the MA + ions, possibly via H-bonding. Further, our findings establish a direct correlation between the mesoscale crystal growth kinetics and the molecular-scale interactions between organic additives and constituent ions, providing unprecedented insights for developing predictive syntheses of HOIP crystals with defined size, crystal habit and shape, and defect distribution.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hopping and crawling DNA-coated colloids

Understanding the motion of particles with multivalent ligand-receptors is important for biomedical applications and material design. Yet, even among a single design, the prototypical DNA-coated colloids, seemingly similar micrometric particles hop or roll, depending on the study. We shed light on this problem by observing DNA-coated colloids diffusing near surfaces coated with complementary strands for a wide array of coating designs. We find colloids rapidly switch between 2 modes: They hop—with long and fast steps—and crawl—with short and slow steps. Both modes occur at all temperatures around the melting point and over various designs. The particles become increasingly subdiffusive as temperature decreases, in line with subsequent velocity steps becoming increasingly anticorrelated, corresponding to switchbacks in the trajectories. Overall, crawling (or hopping) phases are more predominant at low (or high) temperatures; crawling is also more efficient at low temperatures than hopping to cover large distances. We rationalize this behavior within a simple model: At lower temperatures, the number of bound strands increases, and detachment of all bonds is unlikely, hence, hopping is prevented and crawling favored. We thus reveal the mechanism behind a common design rule relying on increased strand density for long-range self-assembly: Dense strands on surfaces are required to enable crawling, possibly facilitating particle rearrangements.

Science & Technology - Other Topics↗
DOE OSTI2022

Frictional and Lithological Controls on Shallow Slow Slip at the Northern Hikurangi Margin

Slow slip events (SSEs) have been identified at subduction zones globally as an important link in the continuum between elastodynamic ruptures and stable creep. The northern Hikurangi margin is home to shallow SSEs which propagate to within 2 km of the seafloor and possibly to the trench, providing insights into the physical conditions conducive to SSE behavior. We report on a suite of friction experiments performed on protolith material entering the SSE source region at the Hikurangi margin, collected during the International Ocean Discovery Program Expedition 375. We performed velocity stepping and slide-hold-slide experiments over a range of fault slip rates, from plate rate (5 cm/yr or 1.6 × 10 –9 m/s) to ~1 mm/s (10 –3 m/s) and quantified the frictional velocity dependence and healing rates for a range of lithologies atdifferent stresses. The frictional velocity dependence (a-b) and critical slip distance DC increase with fault slip rate in our experiments. We observe atransition from velocity weakening to strengthening at slip rates of ~0.3 µm/s. This velocity dependence of DC could be due to a combination of dilatant strengthening and a widening of the active shear zone at higher slip rates. We document low healing rates in the clay-rich volcaniclastic conglomerates, which lie above the incoming plate basement at least locally, and relatively higher healing rates in the chalk lithology. Finally, our experimental constraints on healing rates in different input lithologies extrapolated to timescales of 1–10 years are consistent with the geodetically inferred low stress drops and healing rates characteristic of the Hikurangi SSEs.

58 GEOSCIENCES↗
DOE OSTI2023

The physics of desiccation cracks 1: Ductile fracturing and dependence on relative humidity

Ductile deformation is ubiquitously found in the shrinkage of geomaterials. The existence of ductility requires elastoplastic mechanics when analyzing the structure deformation under external stress. Here, in this work, we explore the physics of ductile fracturing based on the results from desiccation experiments and triaxial tests. By using the digital image correlation (DIC) method to generate the strain maps of samples undergoing desiccation cracking under different relative humidities, we obtain results showing the previously postulated Cnoidal Wave ductile failure patterns propagating under atmospheric condition-controlled crack velocities. We then correlate these observations with rate-dependent plasticity models calibrated through triaxial tests undergoing several unloading–reloading cycles and velocity stepping. This work demonstrates the necessity to consider ductility in soil cracking, indicating that the formation of crack patterns in soil desiccation is a slow and predictable process.

58 GEOSCIENCES↗
DOE OSTI2024

Physics informed neural network can retrieve rate and state friction parameters from acoustic monitoring of laboratory stick-slip experiments

Various machine learning (ML) and deep learning (DL) techniques have been recently applied to the forecasting of laboratory earthquakes from friction experiments. The magnitude and timing of shear failures in stick-slip cycles are predicted using features extracted from the recorded ultrasonic or acoustic emission (AE) signals. In addition, the Rate and State Friction (RSF) constitutive laws are extensively used to model the frictional behavior of faults. In this work, we use data from shear experiments coupled with passive acoustic (variance, kurtosis, and AE rate) interleaved with active source ultrasonic monitoring (transmitted wave amplitude) to develop physics-informed neural network (PINN) models incorporating the RSF law and AE rate generation equation with wave amplitude serving as a proxy for friction state variable. This PINN framework allows learning RSF parameters from stick-slip experiments rather than measuring them through a series of velocity step experiments. We observe that when the stick-slip cycles are irregular, the PINN models outperform the data-driven DL models. Transfer learning (TL) PINN models are also developed by pre-training on data collected at one normal stress level followed by forecasting shear failures and retrieving RSF parameters at other stress levels (i.e., with different recurrence intervals) after retraining on a limited amount of new data. Our findings suggest that TL models perform better compared to standalone models. Both standalone and TL PINN-estimated RSF parameters and their ground truth values show excellent agreements thus demonstrating that RSF parameters can be retrieved from laboratory stick-slip experiments using the corresponding acoustic data and that the transmitted wave amplitude provides a good representation of the evolving frictional state during stick-slips.

58 GEOSCIENCES↗
DOE OSTI2026

ZTF SN Ia DR2 follow-up: Exploring the origin of the Type Ia supernova host galaxy step through Si II velocities

The relation between Type Ia supernovae (SNe Ia) and the stellar masses of their host galaxy is well documented. In particular, Hubble residuals display a distinct luminosity shift based on host mass. This is known as the mass step. This effect is widely used as an additional correction factor in the standardisation of SN Ia luminosities. We investigate the Hubble residuals and the mass step of normal SNe Ia in the context of Si IIλ6355 velocities based on 277 normal SNe Ia that are near their peak in the second data release (DR2) of the Zwicky Transient Facility (ZTF). We divided the sample into high-velocity (HV) and normal-velocity (NV) SNe Ia, separated at 12,000 km s −1 . This produced a sample of 70 HV and 207 NV objects. We then explored potential environment- and/or progenitor-related effects by investigating the Si IIλ6355 velocities with parameters such as the light-curve stretch x 1 , the colour c, and the host galaxy properties. Although we only find a marginal difference between the Hubble residuals of HV and NV SNe Ia, the NV mass step is 0.149 ± 0.024 mag (6.3σ). The HV mass step is smaller, 0.046 ± 0.041 mag (1.1σ), and is consistent with zero. The difference between the NV and HV mass steps is modest, at ∼2.2σ. Moreover, the clearest subtype difference appears for SNe in central regions (d DLR < 1), where NV SNe Ia show a large mass step, whereas HV SNe Ia are consistent with no step, yielding a difference of 3.1–3.6σ between NV and HV SNe Ia. We observe a host-colour step for both subtypes. NV SNe Ia show a step of 0.142 ± 0.024 mag (5.9σ), while HV SNe Ia show a step of 0.158 ± 0.042 mag (3.8σ), where the HV SNe Ia step appears to be larger, but the significance is lower because the sample size is smaller. Overall, the NV and HV colour steps are statistically consistent. HV SNe Ia also show modest (∼2.5–3σ) steps in certain subsets, such as those in outer regions (d DLR > 1), whereas NV SNe display stronger environmental trends. Our results indicate that NV SNe Ia appear to be more environmentally sensitive, particularly in central likely metal-rich and older regions, while HV SNe Ia show weaker and subset-dependent trends. This suggests that applying a universal mass-step correction might introduce biases, and that incorporating refined classifications and/or environment-dependent factors, such as the location within the host, might improve future cosmological analyses beyond the standard x 1 and c cuts.

supernovae: general↗
DOE OSTI2023

Finding a contaminant source in a volume of flowing fluid

A method includes: mapping a boundary of a volume of flowing fluid; partitioning the volume by a computational mesh; finding a contaminant location at a first sensor that is disposed within the volume; obtaining a measured velocity of the flowing fluid within the volume; generating a reversed velocity vector field within the mesh, in response to the measured velocity; time stepping the contaminant location from the first sensor along the reversed velocity vector field until the contaminant location intersects the boundary of the volume; and finding a contaminant source at the intersection of the time stepped contaminant location with the boundary of the volume.

Lopez-Marrero, Vanessa↗
DOE OSTI2024

Mineral Deposition on the Rough Walls of a Fracture

Modeling carbonate growth in fractures and pores is important for understanding carbon sequestration in the environment or when supersaturated solutions are injected into rocks. Here, we study the simple but nontrivial problem of calcite growth on fractures with rough walls of the same mineral using kinetic Monte Carlo simulations of attachment and detachment of molecules and scaling approaches. First, we consider wedge-shaped fracture walls whose upper terraces are in the same low-energy planes and show that the valleys are slowly filled by the propagation of parallel monolayer steps in the wedge sides. The growth ceases when the walls reach these low-energy configurations so that a gap between the walls may not be filled. Second, we consider fracture walls with equally separated monolayer steps (vicinal surfaces with roughness below 1 nm) and show that growth by step propagation will eventually clog the fracture gap. In both cases, scaling approaches predict the times to attain the final configurations as a function of the initial geometry and the step-propagation velocity, which is set by the saturation index. The same reasoning applied to a random wall geometry shows that step propagation leads to lateral filling of surface valleys until the wall reaches the low-energy crystalline plane that has the smallest initial density of molecules. Thus, the final configurations of the fracture walls are much more sensitive to the crystallography than to the roughness or the local curvature. The framework developed here may be used to determine those configurations, the times to reach them, and the mass of deposited mineral. Effects of transport limitations are discussed when the fracture gap is significantly narrowed.

calcite↗
DOE OSTI2023

Utah FORGE Core Material Friction Experiments

The following folders contain 3 friction experiments on Utah FORGE core material from depths of 6735 - 8533ft. The experiment conditions range from 100% relative humidity at room temperature to fluid-saturated at 110C. Experiments were done on both intact samples in a single-direct shear configuration, double-direct shear, and gouge.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Utah FORGE 5-2428: Coupled Investigation of Fracture Permeability Impact on Reservoir Stress and Seismic Slip - 2024 Annual Workshop Presentation

This is a presentation on the Coupled Investigation of Fracture Permeability Impact on Reservoir Stress and Seismic Slip Behavior by Lawrence Livermore National Laboratory, presented by Kayla Kroll. This presentation addresses testing and modelling related to the dependency of EGS production on sustained permeability and sufficient fluid flow through pre-existing or induced fractures in hot rock. This presentation was featured in the Utah FORGE R&D Annual Workshop on August 13, 2024.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

High-order multirate explicit time-stepping schemes for the baroclinic-barotropic split dynamics in primitive equations

In order to treat the multiple time scales of ocean dynamics in an efficient manner, the baroclinic-barotropic splitting technique has been widely used for solving the primitive equations for ocean modeling. Based on the framework of strong stability-preserving Runge-Kutta approach, we propose two high-order multirate explicit time-stepping schemes (SSPRK2-SE and SSPRK3-SE) for the resulting split system in this paper. The proposed schemes allow for a large time step to be used for the three-dimensional baroclinic (slow) mode and a small time step for the two-dimensional barotropic (fast) mode, in which each of the two mode solves just need to satisfy their respective CFL conditions for numerical stability. Specifically, at each time step, the baroclinic velocity is first computed by advancing the baroclinic mode and fluid thickness of the system with the large time-step and the assistance of some intermediate approximations of the barotropicmode obtained by substepping with the small time step; then the barotropic velocity is corrected by using the small time step to re-advance the barotropic mode un-der an improved barotropic forcing produced by interpolation of the forcing terms from the preceding baroclinic mode solves; lastly, the fluid thickness is updated by coupling the baroclinic and barotropic velocities. Additionally, numerical inconsistencies on the discretized sea surface height caused by the mode splitting are relieved via a reconciliation process with carefully calculated flux deficits. Here, two benchmark tests from the “MPAS-Ocean” platform are carried out to numerically demonstrate the performance and parallel scalability of the proposed SSPRK-SE schemes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A numerical solver for investigating the space charge effect on the electric field in liquid argon time projection chambers

This paper reports the development of a numerical solver aimed to simulate the interaction between the space charge (i.e. ions) distribution and the electric field in liquid argon time projection chamber (LArTPC) detectors. The ion transport equation is solved by a time-accurate, cell-centered finite volume method and the electric potential equation by a continuous finite element method. The electric potential equation updates the electric field which provides the drift velocity to the ion transport equation. The ion transport equation updates the space charge density distribution which appears as the source term in the electric potential equation. The interaction between the space charge distribution and the electric field is numerically simulated within each physical time step. The convective velocity in the ion transport equation can include the background flow velocity in addition to the electric drift velocity. The numerical solver has been parallelized using the Message Passing Interface (MPI) library. Numerical tests show and verify the capability and accuracy of the current numerical solver. It is planned that the developed numerical solver, together with a Computational Fluid Dynamics (CFD) package which provides the flow velocity field, can be used to investigate the space charge effect on the electric field in large-scale particle detectors.

42 ENGINEERING↗
DOE OSTI2024

Performance assessment of near-fault buildings subjected to physics-based simulated earthquake ground motions with fling step

The effects of the co-seismic static offset (known as fling step) and associated velocity pulses on civil structures have been difficult to study because the static offset is typically removed during the processing of earthquake ground motion records. Simulated ground motions contain fling features and require no processing; therefore, they create new opportunities for representing fling features in seismic hazard analysis and assessing their influence on the seismic demands on near-fault structures. We use physics-based fault rupture simulations to study the characteristics of ground motions with fling step and the sensitivity of the near-fault structural demands to strong fling features. We uncover that simulated ground motions with a large fling step tend to have higher spectral intensity than those without a fling step at the same rupture distance, especially at periods longer than 2 s. As a result, the structural demands on flexible buildings tend to be the most sensitive to the fling features. Statistical analysis suggests that the ground motion spectral shape (represented by spectral accelerations at multiple periods) is—in most cases—a sufficient predictor of the structural demands on near-fault low-rise and mid-rise buildings at locations that are susceptible to strong fling effects. Finally, ground motion record selection experiments reveal that representing the spectral shape features at periods that are most relevant to a given structure may be an effective strategy to reduce the bias in the estimated demands on near-fault long-period structures when the available database of records is considered deficient in fling features.

Fling step↗
DOE OSTI2024

Shapiro steps and stability of skyrmions interacting with alternating anisotropy under the influence of ac and dc drives

Here we use atomistic simulations to examine the sliding dynamics of a skyrmion in a two-dimensional system containing a periodic one-dimensional stripe pattern of variations between low and high values of the perpendicular magnetic anisotropy. The skyrmion changes in size as it crosses the interface between two anisotropy regions. On applying combined dc and ac driving in either parallel or perpendicular directions, we observe a wide variety of Shapiro steps, Shapiro spikes, and phase-locking phenomena. The phase-locked orbits have two-dimensional dynamics due to the gyrotropic or Magnus dynamics of the skyrmions and are distinct from the phase-locked orbits found for strictly overdamped systems. Along a given Shapiro step when the ac drive is perpendicular to the dc drive, the velocity parallel to the ac drive is locked while the velocity in the perpendicular direction increases with increasing drive to form Shapiro spikes. At the transition between adjacent Shapiro steps, the parallel velocity jumps up to the next step value, and the perpendicular velocity drops. The skyrmion Hall angle shows a series of spikes as a function of increasing dc drive, where the jumps correspond to the transition between different phase-locked steps. At high drives, the Shapiro steps and Shapiro spikes are lost. When both the ac and dc drives are parallel to the stripe periodicity direction, Shapiro steps appear, while if the dc drive is parallel to the stripe periodicity direction and the ac drive is perpendicular to the stripe periodicity, then there are only two locked phases, and the skyrmion motion consists of a combination of sliding along the interfaces between the two anisotropy values and jumping across the interfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗