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At least 73 records · Page 4

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NASA NTRS2019

Investigation of Stacking Fault and Antiphase Boundary Segregation in Ni-Based Superalloys Using Density Functional Theory

Ni-base superalloys have a long history of use in jet turbine engines, and efforts to improve their performance in that application are ongoing. It is known that the precipitation of the Ni3Al γ' phase within the disordered FCCγ phase strengthens the overall material. However, in the high-temperature environment found inside a turbine engine during operation, creep can cause the γ' phase to transform to different, weaker phases along stacking faults, leading to a deterioration of performance. In the γ' phase one mode of creep deformation is the formation of stacking fault ribbons, which consist of intrinsic stacking faults further shearing into antiphase boundaries (APBs). It is also known that certain alloying additions exhibit segregation to stacking faults. If segregating elements could be identified which segregate to the intrinsic stacking fault, but not to the APB, the inclusion of such elements could lead to improved creep strength in these alloys. To investigate this possibility, a density functional investigation of the segregation of W, Mo and Cr to both a superlattice intrinsic stacking fault (SISF) and an APB was performed. It was found that W, Mo and Cr all exhibit segregation to the SISF. In contrast, for the APB, Cr was either energy-neutral, or segregates, depending on the presence of additional nearby Cr, or on the specific lattice site upon which it was placed, while Mo and W did not segregate. Because W and Mo segregate to the SISF but not to the APB, the inclusion of these elements could provide a degree of protection against creep-related deterioration.

Good, Brian S.↗

NASA NTRSDate not supplied

Dynamical Considerations of Hypothesized Vertically Stacked Meridional Circulation Cells in the Ice Giant Atmospheres

This study examines the dynamical implications of the vertically stacked meridional circulation structure hypothesized for the atmospheres of Uranus and Neptune. The existence of vertically stacked circulation cells was first hypothesized for Jupiter to explain the puzzling observation during Voyager and Galileo missions that Jupiter’s thunderstorms tend to erupt in regions where the atmosphere is expected to have enhanced static stability rather than reduced static stability. Since then, Juno has added a wealth of data, including the deep ammonia distribution, to add further context to this hypothesis. For the Ice Giant planets, a similar hypothesis for vertically stacked circulation was proposed to explain the meridional distribution of methane in the upper troposphere near the 1-bar level, and further hypothesized that Uranus and Neptune may harbor three layers of cells at depth driven by condensations of methane for the top cell, hydrogen sulfide-methane mixture for the middle cell, and ammonia-hydrogen sulfide-methane mixture for the lowest cell. This study examines the dynamical implications of the existence of such vertically stacked cells. Specifically, using the Eulerian Mean framework in the beta-plane, we derive the constraints for the eddy momentum flux, diabatic heating (i.e. latent heat), and eddy heat flux required to balance the vertically stacked circulation. Using these constraints, observable effects will be identified to guide future observations by the upcoming missions to Uranus and Neptune that may test the hypothesized vertically stacked circulation.

Kunio M Sayanagi↗

DOE OSTI2022

Metal stack templates for suppressing secondary grains in sca1n

A metal stack for templating the growth of AlN and ScAlN films is disclosed. The metal stack comprises one, two, or three layers of metal, each of which is compatible with CMOS post-processing. The metal stack provides a template that promotes the growth of highly textured c-axis {002} AlN and ScAlN films. The metal stacks include one or more metal layers with each metal layer having either a hexagonal {002} orientation or a cubic {111} orientation. If the metal stack includes two or more metal layers, the layers can alternate between hexagonal {002} and cubic {111} orientations. The use of ScAlN results in a higher piezoelectric constant compared to that of AlN for ScAlN alloys up to approximately 44% Sc. The disclosed metal stacks resulted in ScAlN films having XRD FWHM values of less than approximately 1.1° while significantly reducing the formation of secondary grains in the ScAlN films.

Esteves, Giovanni↗

DOE OSTI2020

Stacking Fault Energy Based Alloy Screening for Hydrogen Compatibility

The selection of austenitic stainless steels for hydrogen service is challenging since there are few intrinsic metrics that relate alloy composition to hydrogen degradation. One such metric, explored here, is intrinsic stacking fault energy. Stacking fault energy has an influence on the character and structure of dislocations and on the formation of secondary crystalline phases created during mechanical deformation in austenitic alloys. In this work, a data-driven model for the intrinsic stacking fault energy of common austenitic stainless steel alloys is applied to compare the relative degradation of tensile performance in the presence of hydrogen. A transition in the tensile reduction of area of both 300-series and manganese stabilized stainless steels is observed at a calculated stacking fault energy of approximately 43 mJ m -2 , below which pronounced hydrogen degradation on tensile ductility is observed. The model is also applied to suggest alloying strategies for low nickel austenitic stainless steels for hydrogen service. Lastly, through this investigation, we find that calculated intrinsic stacking fault energy is a high-throughput screening metric that enables the ranking of the performance of a diverse range of austenitic stainless steel compositions, as well as the identification of new alloys, with regard to hydrogen compatibility.

08 HYDROGEN↗

DOE OSTI2025

Influence of stacking fault energy and hydrogen on deformation mechanisms in high Mn austenitic steels during in-situ tensile testing

High Mn austenitic steels are considered an economical alloy system for hydrogen storage and transport applications. This study used stacking fault energy (SFE) as a design parameter to achieve hydrogen embrittlement (HE)-resistant high Mn austenitic alloys. The role of hydrogen on the deformation mechanisms of low (29 mJ/m 2 ) and high SFE (49 mJ/m 2 ) alloys was evaluated through in-situ neutron diffraction during tensile loading. Hydrogen-precharging increased yield strength, partly due to hydrogen-induced lattice distortion (i.e., solute strengthening). Hydrogen accelerated the increase in defect density, including dislocations and stacking faults. The formation of planar deformation structures (twins and stacking faults), relative to dislocations, plays a critical role in promoting hydrogen-assisted fracture. The stacking fault frequency parameter obtained from neutron diffraction quantifies planar deformation tendencies, correlated with HE sensitivity. The higher SFE alloy exhibited greater resistance to HE, associated with the reduced propensity to form stacking faults and twins upon deformation in the hydrogen-precharged condition.

High Mn austenitic steel↗

DOE OSTI2021

The influence of stacking faults on mechanical behavior of advanced materials

We report there are abundant studies on deformation mechanisms in metallic materials dominated by grain boundaries and twin boundaries. In comparison, the influence of stacking faults on deformation mechanisms of materials remains less well understood. Recent studies have shown that when the density of stacking faults increases sharply, their influence on mechanical behavior of metallic or ceramic materials becomes prominent, and in fact, dominates in some cases. This article reviews recent research progress on how nanoscale stacking faults impact the mechanical behavior of metallic and ceramic materials. We primarily focus on studies that reveal the formation of pre-existing stacking faults, their interactions with dislocations, and phase transformations during plastic deformation as evidenced by experiments and simulations. The aim of this review is to highlight the potential opportunities in using stacking faults to tailor the deformation mechanisms of advanced materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Investigation of long-term light stability of negative charge injected into oxide-nitride-oxide passivation stack of crystalline silicon solar cells

A negatively charged oxide-nitride-oxide stack for field-effect passivation of crystalline silicon solar cells is discussed. The negative charge was injected into the stack by a plasma charge injection technology. Charge stability was studied by exposing samples to AM1.5 simulation visible light and full-spectrum light at temperatures ranging from 55 to 78 °C for up to 300 h. Charge injection and loss were quantified based on shifts in the flatband voltage of capacitance–voltage curves measured with a mercury probe. The most probable mechanism of charge loss was found to be diffusion of negative charged hydrogen atoms through nitride and bottom oxide. The optimum recipe for each layer of the stack was investigated to minimize the loss of injected charge. The flatband voltage decay of the optimized stack was found to fit a power-law trend, suggesting the dispersive transport of hydrogen atoms with a dispersion parameter of ~0.06–0.07. The optimized stack is projected to maintain a negative charge density of about 3.6 × 10 12 cm –2 or more after 25 years of field operation in an environment such as Arizona, which would be sufficient for field-effect passivation under one-sun illumination. Furthermore, the high stability of the negative injected charge makes the plasma charging technology a safer and lower cost alternative to Al 2 O 3 -passivation technology commonly used to passivate p-type surfaces.

14 SOLAR ENERGY↗

DOE OSTI2023

Sulfur Polymers as Flexible Interfacial Additives for Low Stack-Pressure Solid-State Lithium-Ion Batteries

Solid-state batteries (SSBs) fabricated using sulfide solid electrolytes (SSEs) typically require cell stack-pressures in the range of tens to hundreds of megapascals to maintain effective interfacial contact and lithium-ion mobility across the full cell stack. These relatively high cell stack-pressures necessarily require additional cell components that reduce the delivered volumetric and gravimetric capacities of SSBs. This work has developed a novel sulfur polymer (polyS) that improves lithium-ion conductivity in SSBs at low cell stack-pressures, thereby directly targeting this technological limitation. Specifically, this work shows that polyS can be combined with the argyrodite Li6PS5Cl (LPSC) to form a stable composite SSE. By combining LPSC particles with a flexible additive that enhances interfacial contact at low pressures, this new polyS LPSC composite SSE material greatly improves ionic conductivity at cell stack-pressures below 2.0 MPa in comparison to conventional LPSC composites. Furthermore, this polyS LPSC composite can be used to fabricate a full SSB that cycles reversibly at only 1.6 MPa. Finally, this composite SSE exhibits self-healing behavior when combined with a lithium metal electrode, wherein lithium dendrites are oxidized to form passivating Li2S species that recover the cell from shorting.

ENERGY STORAGE↗

DOE OSTI2022

Lithium-Ion Mobility in Layered Oxide Li 2 (La 0.75 Li 0.25 )(Ta 1.5 Ti 0.5 )O 7 Containing Lithium on both Intra and Inter‐Stack Positions

With the aid of neutron diffraction and electrochemical impedance spectroscopy, we have demonstrated the effect of the increase in lithium concentration and distribution on Li-ion conductivity. This has been done through the synthesis of a layered oxide Li 2 (La 0.75 Li 0.25 )(Ta 1.5 Ti 0.5 )O 7 , with the so-called Ruddlesden-Popper type structure, where bilayer stacks of (Ta/Ti)O 6 octahedra are separated by lithium ions, located in inter-stack spaces. There are also intra-stack spaces that are occupied by a mixture of La and Li, as confirmed by neutron diffraction. The distribution of lithium over both inter- and intra-stack positions leads to the enhancement of Li-ion conductivity in Li 2 (La 0.75 Li 0.25 )(Ta 1.5 Ti 0.5 )O 7 compared to Li 2 La(TaTi)O 7 , which has a lower concentration of lithium ions, located only in inter-stack spaces. Furthermore, the analyses of real and imaginary components of electrochemical impedance data confirm the enhanced mobility of ions in Li 2 (La 0.75 Li 0.25 )(Ta 1.5 Ti 0.5 )O 7 . While the Li-ion conductivity needs further improvement for practical applications, the success of the strategy implemented in this work offers a useful methodology for the design of layered ionic conductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Determining the twist angle of stacked MoS 2 layers using machine learning-assisted low-frequency interlayer Raman fingerprints

The investigation of twisted stacked few-layer MoS 2 has revealed novel electronic, optical, and vibrational properties over an extended period. For the successful integration of twisted stacked few-layer MoS 2 into a wide range of applications, it is crucial to employ a noninvasive, versatile technique for characterizing the layered architecture of these complex structures. Here, in this work, we introduce a machine learning-assisted low-frequency Raman spectroscopy method to characterize the twist angle of few-layer stacked MoS 2 samples. A feedforward neural network (FNN) is utilized to analyze the low-frequency breathing mode as a function of the twist angle. Moreover, using finite difference method (FDM) and density functional theory (DFT) calculations, we show that the low-frequency Raman spectra of MoS 2 are mainly influenced by the effect of the nearest and second nearest layers. A new improved linear chain model (TA-LCM) with taking the twist angle into the consideration is developed to understand the interlayer breathing modes of stacked few-layer MoS 2 . This approach can be extended to other 2D materials systems and provides an intelligent way to investigate naturally stacked and twisted interlayer interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

The Zintl Concept Applied to Intergrowth Structures: Electron‐Hole Matching, Stacking Preferences, and Chemical Pressures in Pd 5 InAs

Abstract Enumerating the potential stacking sequences of layers is a fundamental way to account for the structure diversity of solid state compounds. In many cases, these stacking variations represent polymorphs with only small energetic differences. Here, we examine a compound for which the preferred stacking pattern instead reveals key aspects about its chemical bonding: Pd 5 InAs. Its structure is based on the intergrowth of slabs of the AuCu 3 and PtHg 2 (or alternatively, fluorite) structure types. Two basic stacking arrangements are available to this compound, represented by the Pd 5 TlAs and HoCoGa 5 structure types. DFT total energy calculations reveal that the former outcompetes the latter by a staggering 0.65 eV/formula unit. Through a combination of DFT‐reversed approximation Molecular Orbital (DFT‐raMO) and DFT‐Chemical Pressure (DFT‐CP) analysis we trace this preference to two factors. First, with DFT‐raMO analysis, we derive a Zintl‐like bonding scheme of Pd 5 InAs. This scheme, along with the inspection of selected crystal orbitals, is then connected to preferred stacking through the coordination environments of the Pd atoms at the interface between the Pd−In and Pd−As layers. In the hypothetical HoCoGa 5 ‐type and observed Pd 5 InAs‐type structures, different Pd coordination environments arise at the interfaces. The hypothetical structure features square planar PdIn 2 As 2 units, in each of which the same 4d‐orbital serves in the Pd sublattice's role as both Lewis acid (for interactions with the As) and Lewis base (for interactions with the In). In the observed structure, tetrahedral PdIn 2 As 2 units occur instead, so that these contradictory roles are distributed to separate 4d‐orbitals, leading to more effective bonding. DFT‐CP analysis illustrates that this driving force for the Pd 5 TlAs‐type arrangement is supplemented by a favorable alignment of the packing tensions in the parent structures. Altogether, the resulting picture demonstrates how the reaction of simple intermetallic structures to form intergrowths can be guided by recognizable chemical interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Ultrathin ferroic HfO 2 –ZrO 2 superlattice gate stack for advanced transistors

With the scaling of lateral dimensions in advanced transistors, an increased gate capacitance is desirable both to retain the control of the gate electrode over the channel and to reduce the operating voltage. This led to a fundamental change in the gate stack in 2008, the incorporation of high-dielectric-constant HfO 2 , which remains the material of choice to date. Here we report HfO 2 –ZrO 2 superlattice heterostructures as a gate stack, stabilized with mixed ferroelectric–antiferroelectric order, directly integrated onto Si transistors, and scaled down to approximately 20 ångströms, the same gate oxide thickness required for high-performance transistors. The overall equivalent oxide thickness in metal–oxide–semiconductor capacitors is equivalent to an effective SiO 2 thickness of approximately 6.5 ångströms. Such a low effective oxide thickness and the resulting large capacitance cannot be achieved in conventional HfO 2 -based high-dielectric-constant gate stacks without scavenging the interfacial SiO 2 , which has adverse effects on the electron transport and gate leakage current. Accordingly, our gate stacks, which do not require such scavenging, provide substantially lower leakage current and no mobility degradation. This work demonstrates that ultrathin ferroic HfO 2 –ZrO 2 multilayers, stabilized with competing ferroelectric–antiferroelectric order in the two-nanometre-thickness regime, provide a path towards advanced gate oxide stacks in electronic devices beyond conventional HfO 2 -based high-dielectric-constant materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Targeted disruption of pi–pi stacking in Malaysian banana lectin reduces mitogenicity while preserving antiviral activity

Lectins, carbohydrate-binding proteins, have been regarded as potential antiviral agents, as some can bind glycans on viral surface glycoproteins and inactivate their functions. However, clinical development of lectins has been stalled by the mitogenicity of many of these proteins, which is the ability to stimulate deleterious proliferation, especially of immune cells. We previously demonstrated that the mitogenic and antiviral activities of a lectin (banana lectin, BanLec) can be separated via a single amino acid mutation, histidine to threonine at position 84 (H84T), within the third Greek key. The resulting lectin, H84T BanLec, is virtually non-mitogenic but retains antiviral activity. Decreased mitogenicity was associated with disruption of pi–pi stacking between two aromatic amino acids. To examine whether we could provide further proof-of-principle of the ability to separate these two distinct lectin functions, we identified another lectin, Malaysian banana lectin (Malay BanLec), with similar structural features as BanLec, including pi–pi stacking, but with only 63% amino acid identity, and showed that it is both mitogenic and potently antiviral. We then engineered an F84T mutation expected to disrupt pi–pi stacking, analogous to H84T. As predicted, F84T Malay BanLec (F84T) was less mitogenic than wild type. However, F84T maintained strong antiviral activity and inhibited replication of HIV, Ebola, and other viruses. The F84T mutation disrupted pi–pi stacking without disrupting the overall lectin structure. These findings show that pi–pi stacking in the third Greek key is a conserved mitogenic motif in these two jacalin-related lectins BanLec and Malay BanLec, and further highlight the potential to rationally engineer antiviral lectins for therapeutic purposes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Basin-scale study of CO 2 storage in stacked sequence of geological formations

Commercial scale decarbonization through carbon capture and storage may likely involve many CO 2 storage projects located in close proximity. The close proximity could raise concerns over caprock integrity associated with reservoir pressure buildup and interference among adjacent projects. Commercial-scale injection will also require large prospective CO 2 storage resource and high injectivity in the targeted storage formations. To accommodate the need for both large resource and high injectivity, project operators could consider injecting CO 2 into a stacked sequence of formations. This analysis investigates the benefits of injecting CO 2 into a vertically stacked sequence of saline formations, over injecting the same amount of CO 2 into a single saline formation, in addressing these challenges. Our analysis shows that injecting into the stacked sequence mitigates the extent of pressure buildup among the stacked formations, while still achieving the same or greater target CO 2 storage volumes. Among cases modeled, the resulting pressure buildup front is most reduced when each storage site distributes injection volumes over several wells, each of which injects a portion of the total CO 2 mass across the stacked sequence. This favorable case not only results in the smallest CO 2 aerial footprint, but also shows the largest reduction in the pressure buildup at the top of perforation at the injection wells (upwards of approximately 46% compared to the single-formation storage), the result of which is crucial to maintain caprock integrity. This analysis provides insights into required decision-making when considering multi-project deployment in a shared basin.

42 ENGINEERING↗

DOE OSTI2026

Measurement of Transverse Resistance for Stacks of Non-insulated REBCO Tapes

Transverse resistance among adjacent conductors is a key parameter to calculate AC losses in superconducting cables with non-insulated conductors. The transverse pressure insert (TPI) previously developed and used at Fermilab was modified to measure transverse resistance of stacks made of non-insulated REBCO tapes as a function of transverse pressure at liquid nitrogen temperature. Pressure up to 322 MPa was applied with a hydraulic cylinder. A small current up to 10 A was flown in the stack sample through REBCO tape leads spliced above and below the stack. The latter had a bending radius larger than 6 mm to prevent the critical current degradation in REBCO leads. The voltage was measured just outside the compressed area. Stack samples included stacks of bare 4-mm wide REBCO tapes, as well as REBCO tapes alternated with 4-mm wide stainless-steel ribbons of 40 μm and 30 μm of thickness. We herein present the results of these transverse resistance measurements. Results show a stronger dependence on pressure for smaller pressure vs. larger ones. Also, of the two components of contact resistance, i.e. contact and bulk, the latter was negligible.

Tamagnini, E. [Turin Polytechnic]↗

DOE OSTI2021

Stacked CMB lensing and ISW signals around superstructures in the DESI Legacy Survey

The imprints of large-scale structures on the Cosmic Microwave Background (CMB) can be studied via the CMB lensing and Integrated Sachs–Wolfe (ISW) signals. In particular, the stacked ISW signal around supervoids has been claimed in several works to be anomalously high. In this study, we find cluster and void superstructures using four tomographic redshift bins with 0 < z < 0.8 from the DESI Legacy Survey and measure the stacked CMB lensing and ISW signals around them. To compare our measurements with ΛCDM model predictions, we construct a mock catalogue with matched galaxy number density and bias and apply the same photo-z uncertainty as the data. The consistency between the mock and the data is verified via the stacked galaxy density profiles around the superstructures and their quantity. The corresponding lensing convergence and ISW maps are then constructed and compared. The stacked lensing signal agrees with data well except at the highest redshift bin in density peaks, where the mock prediction is significantly higher, by approximately a factor of 1.3. The stacked ISW signal is generally consistent with the mock prediction. We do not obtain a significant signal from voids, A ISW = -0.10 ± 0.69, and the signal from clusters, A ISW = 1.52 ± 0.72, is at best weakly detected. However, these results are strongly inconsistent with previous claims of ISW signals at many times the level of the ΛCDM prediction. We discuss the comparison of our results with past work in this area and investigate possible explanations for this discrepancy.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Role of stacking defects on the magnetic behavior of CrCl 3

Here, in the study of van der Waals–layered magnetic materials, the properties of CrCl 3 continue to attract attention. This compound is reported to undergo antiferromagnetic ordering below ~14 K, with a ferromagneticlike region proposed to exist between 14 and 17 K. Ideally, the crystal structure is rhombohedral (R) below ~235 K, separated from a higher-temperature monoclinic (M) phase by a layer-sliding structural phase transition. However, the structural transition is often inhibited even in bulk single crystals, allowing M-type layer stacking, reported to have a 10-fold greater interlayer magnetic coupling than R-type stacking, to be present at low temperature. To clarify the effect of stacking defects on CrCl 3 , we report magnetization measurements on samples of varying crystalline quality. At low applied magnetic field, some crystals predominantly show the T N = 14 K peak, but other crystals show hysteretic behavior and a magnetization enhancement at a slightly higher temperature (14 < T ≲ 17 K.) Samples with anomalous behavior exhibit a transition around ~2 T in isothermal magnetization-field data, evidence that M-type stacking defects are the source of these anomalies. Ground powder samples are especially likely to show strongly anomalous behavior. We suggest that the anomalous behavior arises from few-layer magnetic domains that form just above T N in an environment of mixed interlayer magnetic coupling strength. We argue that the influence of M-type stacking boundaries on sublattice magnetization is already observable in reported neutron scattering data, and may be responsible for an enhancement near 17 K in reported specific heat data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Qualification of Mixing Criteria by Computational Fluid Dynamics Modeling for the 325 Building Stack Revision

Additional ventilation capacity has been designed for the 325 Building filtered exhaust stack system. The four (4) existing main facility exhaust fans are past the end of their useful life. The fans are being replaced to provide additional exhaust capacity for future growth and to provide a more robust system. Stack operations will involve running various fan combinations at any given time. The air monitoring system of the existing stack previously was found to comply with the American National Standards Institute/Health Physics Society (ANSI/HPS) N13.1-1999 standard. Full-scale, three-dimensional computational fluid dynamics (CFD) modeling was used to evaluate the modified four-fan system for compliance with the ANSI/HPS N13.1-2021 standard, which essentially is equivalent in mixing requirements to the ANSI/HPS N13.1-1999 standard (and ANSI/HPS N13.1-2011). The four mixing criteria evaluated are 1) flow angle, 2) velocity, 3) gas tracer, and 4) particle tracer. In addition to the evaluating the modified four-fan system a temporary single fan stack configuration was also evaluated with CFD modeling. The temporary stack is planned to be used while the four-fan system is being modified. Modeling of the modified four-fan design and temporary ductwork showed that flow angles, velocity uniformity, gas tracer, and particle tracer were acceptable.

42 ENGINEERING↗