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DOE OSTI2024

A high-order Shifted Interface Method for Lagrangian shock hydrodynamics

Here, we present a new method for two-material Lagrangian hydrodynamics, which combines the Shifted Interface Method (SIM) with a high-order Finite Element Method. Our approach relies on an exact (or sharp) material interface representation, that is, it uses the precise location of the material interface. The interface is represented by the zero level-set of a continuous high-order finite element function that moves with the material velocity. This strategy allows to evolve curved material interfaces inside curved elements. By reformulating the original interface problem over a surrogate (approximate) interface, located in proximity of the true interface, the SIM avoids cut cells and the associated problematic issues regarding implementation, numerical stability, and matrix conditioning. Accuracy is maintained by modifying the original interface conditions using Taylor expansions. We demonstrate the performance of the proposed algorithms on established numerical benchmarks in one, two and three dimensions.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2000

Stereo Imaging Velocimetry of Mixing Driven by Buoyancy Induced Flow Fields

Mixing of two fluids generated by steady and particularly g-jitter acceleration is fundamental towards the understanding of transport phenomena in a microgravity environment. We propose to carry out flight and ground-based experiments to quantify flow fields due to g-jitter type of accelerations using Stereo Imaging Velocimetry (SIV), and measure the concentration field using laser fluorescence. The understanding of the effects of g-jitter on transport phenomena is of great practical interest to the microgravity community and impacts the design of experiments for the Space Shuttle as well as the International Space Station. The aim of our proposed research is to provide quantitative data to the community on the effects of g-jitter on flow fields due to mixing induced by buoyancy forces. The fundamental phenomenon of mixing occurs in a broad range of materials processing encompassing the growth of opto-electronic materials and semiconductors, (by directional freezing and physical vapor transport), to solution and protein crystal growth. In materials processing of these systems, crystal homogeneity, which is affected by the solutal field distribution, is one of the major issues. The understanding of fluid mixing driven by buoyancy forces, besides its importance as a topic in fundamental science, can contribute towards the understanding of how solutal fields behave under various body forces. The body forces of interest are steady acceleration and g-jitter acceleration as in a Space Shuttle environment or the International Space Station. Since control of the body force is important, the flight experiment will be carried out on a tunable microgravity vibration isolation mount, which will permit us to precisely input the desired forcing function to simulate a range of body forces. To that end, we propose to design a flight experiment that can only be carried out under microgravity conditions to fully exploit the effects of various body forces on fluid mixing. Recent flight experiments, by the P.I. through collaboration with the Canadian Space Agency (STS-85, August 1997), aimed at determining the stability of the interface between two miscible liquids inside an enclosure show that a long liquid column (5 cm) under microgravity isolation conditions can be stable, i.e. the interface remains sharp and vertical over a short time scale; thus transport occurs by molecular mass diffusion. On the other hand, when the two liquids were excited from a controlled vibration source (Microgravity Vibration Isolation Mount) two to four mode large amplitude quasi-stationary waves were observed. The data was limited to CCD recording of the dynamics of the interface between the two fluids. We propose to carry out flight experiments to quantify the dynamics of the flow field using Stereo Imaging Velocimetry and measure the concentration field using laser fluorescence. The results will serve as a basis to understand effects of g-jitter on transport phenomena, in this case mass diffusion. As the measurement of the kinematics of the flow field will shed light on the instability mechanism. The research will allow measurement of the flow field in microgravity environment to prove two hypotheses: (1) Maxwell's hypothesis: finite convection always exists in diffusing systems, and (2) Quasi-stationary waves inside a bounded enclosure in a microgravity environment is generated by Kelvin-Helmholtz instability; resonance of the interface which produces incipient mixing is due to Rayleigh-Taylor instability. The first hypothesis can be used as a benchmark experiment to illustrate diffusive mixing. The second hypothesis will lead to the understanding of g-jitter effects on buoyancy driven flow fields which occur in many situations involving materials processing, and other basic fluid physics phenomena. In addition, the second hypothesis will also provide insight in how Rayleigh-Taylor and Kelvin-Helmholtz instabilities propagate concentration fronts during mixing. Measurement of the flow field using SIV is important because it is the flow field which causes instability at the interface between the two fluids. Mixing driven by buoyancy induced flow fields will be addressed both experimentally and computationally. The experimental effort will address the kinematics of mixing: stretching, transport and chaos. Quantification of the mechanisms of mixing will consists of measuring the flow field using the SIV system at Glenn and capturing the dynamics of the interface, to measure mass transport, using a CCD camera. These experiments will be carried out within the framework of Earth's gravity and g-jitter microgravity acceleration as in a Space Shuttle environment or the International Space Station. The g-jitter will be induced and controlled using a tunable vibration isolation platform to isolate against vibration as well as input periodic and random vibration to the system. The parametric range of the microgravity experiment will be extended from the experiments on STS-85 to investigate higher mode quasi-stationary waves (8 to 12), as well as resonance regions which leads to chaos and turbulence. Ground-based experiments will focus on effects of vibration on stably stratified fluid layers in order to scale for possible scenarios in a microgravity environment. These vibrations will be subjected perpendicular to the concentration field on the ground since the parallel case can only be carried out in a microgravity environment. The concept of dynamical similarity will be applied to tune the experiments as closely as possible to a Space Shuttle environment or the International Space Station. The computational effort will take advantage of the Computational Laboratory at Glenn to corroborate the experimental findings with predictions of the dynamics of the flow field using the codes FLUENT (finite difference based) and FIDAP (finite element based). We will investigate two important cases, single-fluid model to address dilute systems with negligible jump in viscosity and the more general two-fluid model which accounts for finite jump in viscosity. Apart from its microgravity relevance, this experiment is well suited to study dynamics in nonlinear systems.

Duval, W. M. B.↗

DOE OSTI2023

Mixing across stable density interfaces in forced stratified turbulence

Understanding how turbulence enhances irreversible scalar mixing in density-stratified fluids is a central problem in geophysical fluid dynamics. While isotropic overturning regions are commonly the focus of mixing analyses, we here investigate whether significant mixing may arise in anisotropic statically stable regions of the flow. Focusing on a single forced direct numerical simulation of stratified turbulence, we analyse spatial correlations between the vertical density gradient $\partial \rho /\partial z$ and the dissipation rates of kinetic energy $\epsilon$ and scalar variance $\chi$ , the latter quantifying scalar mixing. The domain is characterized by relatively well-mixed density layers separated by sharp stable interfaces that are correlated with high vertical shear. While static instability is most prevalent within the mixed layers, much of the scalar mixing is localized to the intervening interfaces, a phenomenon not apparent if considering local static instability or $\epsilon$ alone. While the majority of the domain is characterized by the canonical flux coefficient $\varGamma \equiv \chi /\epsilon =0.2$ , often assumed in ocean mixing parametrizations, extreme values of $\chi$ within the statically stable interfaces, associated with elevated $\varGamma$ , strongly skew the bulk statistics. Our findings suggest that current parametrizations of turbulent mixing may be biased by undersampling, such that the most common, but not necessarily the most significant, mixing events are overweighted. Having focused here on a single simulation of stratified turbulence, it is hoped that our results motivate a broader investigation into the role played by stable density interfaces in mixing, across a wider range of parameters and forcing schemes representative of ocean turbulence.

Couchman, Miles M. P. (ORCID:0000000246676829)↗

DOE OSTI2024

A Thermo‐Flow‐Mechanics‐Fracture Model Coupling a Phase‐Field Interface Approach and Thermo‐Fluid‐Structure Interaction

This work proposes a novel approach for coupling non-isothermal fluid dynamics with fracture mechanics to capture thermal effects within fluid-filled fractures accurately. This method addresses critical aspects of calculating fracture width in enhanced geothermal systems, where the temperature effects of fractures are crucial. The proposed algorithm features an iterative coupling between an interface-capturing phase-field fracture method and interface-tracking thermo-fluid-structure interaction using arbitrary Lagrangian–Eulerian coordinates. We use a phase-field approach to represent fractures and reconstruct the geometry to frame a thermo-fluid-structure interaction problem, resulting in pressure and temperature fields that drive fracture propagation. We developed a novel phase-field interface model accounting for thermal effects, enabling the coupling of quantities specific to the fluid-filled fracture with the phase-field model through the interface between the fracture and the intact solid domain. We provide several numerical examples to demonstrate the capabilities of the proposed algorithm. In particular, we analyze mesh convergence of our phase-field interface model, investigate the effects of temperature on crack width and volume in a static regime, and highlight the method's potential for modeling slowly propagating fractures.

fracture↗

DOE OSTI2025

Experimental and theoretical investigation of the crystalline surface, film, and interface properties of antiperovskite Mn 3 GaN grown by molecular beam epitaxy on MgO(001)

Here, we present a study of the epitaxial growth, characterization, and theoretical modeling of thin film antiperovskite Mn 3 GaN, an antiferromagnetic material with kagome structure which is grown on MgO (001) substrates using N-plasma-assisted molecular beam epitaxy. Reflection high energy electron diffraction is used to assess the in-plane evolution of the film structure during growth, and the surface is investigated in-situ using scanning tunneling microscopy and Auger electron spectroscopy. These results are combined with precision measurements done ex-situ determining the film lattice constants using a combination of x-ray diffraction with reciprocal space mapping and scanning transmission electron microscopy. Overall, a uniform, homogeneous film with an atomically smooth vacuum surface and atomically sharp substrate interface is found having very small in-plane tensile strain and mild out-of-plane compressive strain. First-principles theoretical calculations are applied in order to ascertain the lowest energy models for both the Mn 3 GaN surface and the Mn 3 GaN/MgO film/substrate interface. Models including MnGa versus MnN surface layers and MnGa versus MnN interfacial layers are considered as functions of both the Mn and Ga chemical potentials. The predictions are discussed in comparison to the experimental results. The overall findings suggest that Mn 3 GaN on MgO(001) is a viable epitaxial film which can be further explored in connection with antiferromagnetic spintronics.

Density functional theory↗

DOE OSTI2023

Lateral Integration of SnS and GeSe van der Waals Semiconductors: Interface Formation, Electronic Structure, and Nanoscale Optoelectronics

The emergence of atomically thin crystals has allowed extending materials integration to lateral heterostructures where different 2D materials are covalently connected in the plane. The concept of lateral heterostructures can be generalized to thicker layered crystals, provided that a suitably faceted seed crystal presents edges to which a compatible second van der Waals material can be attached layer by layer. Here, we examine the possibility of integrating multilayer crystals of the group IV monochalcogenides SnS and GeSe, which have the same crystal structure, small lattice mismatch, and similar bandgaps. In a two-step growth process, lateral epitaxy of GeSe on the sidewalls of multilayer SnS flakes (obtained by vapor transport of a SnS 2 precursor on graphite) yields heterostructures of laterally stitched crystalline GeSe and SnS without any detectable vertical overgrowth of the SnS seeds and with sharp lateral interfaces. Combined cathodoluminescence spectroscopy and ab initio calculations show the effects of small band offsets on carrier transport and radiative recombination near the interface. Further, the results demonstrate the possibility of forming atomically connected lateral interfaces across many van der Waals layers, which is promising for manipulating optoelectronics, photonics, and for managing charge- and thermal transport.

2D layered crystals↗

DOE OSTI2024

Laterally Modulating Carrier Concentration by Ion Irradiation in CdO Thin Films for Mid‐IR Plasmonics

This report demonstrates tunable carrier densities in CdO thin films through local ion irradiation, providing lateral control of mid‐IR optical properties. Ion‐solid interactions produce donor‐like defects that boost electron concentrations from the practical minimum of 2.5 × 10 19 cm −3 to a maximum of 2.5 × 10 20 cm −3 by metered ion exposure. This range is achieved using He, N, Ar, or Au ions at 1–2.8 MeV; when normalized by displacements per atom, all ion species produce comparable results. Since CdO is well‐described by the Drude model, irradiation‐tuned carrier densities directly alter the infrared dielectric function, and in turn, mid‐infrared optical properties. Further, it is demonstrated that by combining irradiation with traditional lithography, CdO films expose to ions in the presence of 3‐µm thick, patterned photoresist exhibit lateral carrier density profiles with ≈400‐nm resolution. Scanning near‐field optical microscopy reveals sharp optical interfaces with almost no companion contrast in surface morphology, microstructure, or crystallinity. Finally, CdO lateral homostructures supporting surface plasmon polaritons (SPPs) are demonstrated whose dispersion relation can be tuned through periodic patterning in a monolithic platform by simple nanofabrication. Numerical simulations show these polaritons result from strong coupling between excitations at CdO plasma frequencies and SPPs supported by the platinum substrate.

cadmium oxide↗

DOE OSTI2026

Shear-free, inhomogeneous turbulence in a stably stratified fluid

High-resolution large eddy simulations are conducted of locally forced, shear-free turbulence in the presence of an initially sharp density interface. The simulations are reminiscent of oscillating grid turbulence experiments used to isolate the effect of turbulent diffusion and entrainment from background shear. By simulating such a flow we avoid common challenges of the experiments such as secondary-flow contamination due to sidewall effects and the inevitable interaction of the stratifying agent and forcing region. To address the latter concern, we add a heating term (potential energy sink) to the governing equations in the forcing layer, thereby preventing a heat flux through the source region. This modification sets up a continuous stratification in the mixed layer that is often assumed to be negligible in experiments. Despite this difference, we are able to make meaningful comparisons in terms of the overall entrainment rate, which varies as a power law with a turbulent Richardson number. Two exponents, −2 and −1, are measured depending on the definition of the Richardson number and entrainment rate used. The definition leading to −1 is consistent with most experiments, and we argue it is the superior choice if one is able to measure the relevant quantities. We also verify the self-similar scaling of turbulence velocity and length scales in the homogeneous fluid and propose ‘inner’ and ‘outer’ scalings for the stratified cases based on a local Froude number. The detailed scaling results are useful for turbulence model validation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Internal Structure of the Central Garlock Fault Zone From Ridgecrest Aftershocks Recorded by Dense Linear Seismic Arrays

Abstract We provide high‐resolution seismic imaging of the central Garlock fault using data recorded by two dense seismic arrays that cross the Ridgecrest rupture zone (B4) and the Garlock fault (A5). Analyses of fault zone head waves and P ‐wave delay times at array A5 show that the Garlock fault is a sharp bimaterial interface with P waves traveling ∼5% faster in the northern crustal block. The across‐fault velocity contrast agrees with regional tomography models and generates clear P ‐wave reflections in waveforms recorded by array B4. Kirchhoff migration of the reflected waves indicates a near‐vertical fault between 2 and 6 km depth. The P ‐wave delay times imply a ∼300‐m‐wide transition zone near the Garlock fault surface trace beneath array A5, offset to the side with faster velocities. The results provide important constraints for derivations of earthquake properties, simulations of ruptures and ground motion, and future imaging studies associated with the Garlock fault.

58 GEOSCIENCES↗

DOE OSTI2021

Quantized electronic transitions in electrodeposited copper indium selenide nanocrystalline homojunctions

Pairing semiconductors with electrochemical processing offers an untapped opportunity to create novel nanostructures for practical devices. Here we report the results of one such pairing: the in-situ formation of highly-doped, interface-matched, sharp nanocrystalline homojunctions (NHJs) with single step electrodeposition of two copper-indium-selenide (CISe) compounds on flexible foil. It produces a homogenous film, comprising inherently ordered, 3-dimensional interconnected network of pn -CISe NHJs. These CISe NHJs exhibit surprising non-linear emissions, quantized transitions, large carrier mobility, low trap-state-density, long carrier lifetime and possible up-conversion. They facilitate efficient separation of minority carriers, reduce recombination and essentially function like quantum materials. This approach mitigates the material issues and complex fabrication of incumbent nanoscale heterojunctions; it also overcomes the flexibility and scale-up challenges of conventional planar pn junctions. The self-stabilized CISe NHJ film can be roll-to-roll processed in ambient atmosphere, thus providing a promising platform for a range of optoelectronic technologies. This concept exemplified by CISe compounds can be adapted to create nano-scale pn junctions with other inorganic semiconductors.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Epitaxial growth of rock salt MgZrN 2 semiconductors on MgO and GaN

Ternary nitride compound semiconductors have attracted recent attention as electronic materials since their properties can be tuned by cation stoichiometry and ordering. A recently discovered example is MgZrN 2 , a ternary analog to the rock salt semiconductor ScN. MgZrN 2 has a larger bandgap and stronger dielectric response than the binary compound. Polycrystalline thin films of MgZrN 2 have been studied, but demonstration of high-quality growth is still required to establish its suitability for technological applications. Here, we report on epitaxial growth of MgZrN 2 thin films on (100) and (111) MgO substrates and (001) GaN templates. The MgZrN 2 composition is confirmed by Rutherford backscattering spectrometry, showing no oxygen in the film except for a thin surface oxide layer. Epitaxial growth results in MgZrN 2 with x-ray diffraction rocking curves with a full-width at half-maximum in the range of 0.3–3.0°, depending on the substrate. Transmission electron microscopy analysis of the MgZrN 2 film grown on a (111) MgO substrate confirms epitaxial growth and shows a sharp film/substrate interface. In-plane temperature-dependent Hall effect measurements show that the material is an n-type semiconductor with a relatively high concentration ( n 300K ≈ 10 19 –10 20 cm -3 ) of thermally activated electrons. Room-temperature transport measurements show a conductivity of 25 S cm -1 and a Seebeck coefficient of -80 μ V K -1 . Overall, these results provide an important step toward integration of rock salt MgZrN 2 with other technological nitrides for device applications.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Baking and plasma pretreatment of sapphire surfaces as a way to facilitate the epitaxial plasma-enhanced atomic layer deposition of GaN thin films

The growth of high-quality epitaxial gallium nitride (GaN) thin films is achieved by using a baking and plasma pretreatment of the substrate prior to the GaN plasma-enhanced atomic layer deposition (PE-ALD). In this work, it is found that such pretreatment makes the GaN films grow coherently on sapphire substrates, following a layer-by-layer growth mechanism. The deposited GaN film shows high crystalline quality, a sharp GaN/sapphire interface, and a flat surface. The possibility of growing high-quality GaN epilayers in this way broadens the range of applications for PE-ALD in GaN-based devices.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Direct growth of crystalline SiGe nanowires on superconducting NbTiN thin films

Novel heterostructures created by coupling one-dimensional semiconductor nanowires with a superconducting thin film show great potential toward next-generation quantum computing. Here, by growing high-crystalline SiGe nanowires on a NbTiN thin film, the resulting heterostructure exhibits Ohmic characteristics as well as a shift of the superconducting transition temperature (T c ). The structure was characterized at atomic resolution showing a sharp SiGe/NbTiN interface without atomic interdiffusion. Lattice spacing, as calculated from large-area x-ray diffraction experiments, suggests a potential preferred d-spacing matching between (200) NbTiN and (110) SiGe grains. The observed out-of-plane compressive strain within the NbTiN films coupled with SiGe nanowires explains the downward shift of the superconductivity behavior. The presented results post scientific insights toward functional heterostructures by coupling multi-dimensional materials, which could enable tunable superconductivity that benefits the quantum science applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2021

Recent Advances in Vertically Aligned Nanocomposites with Tunable Optical Anisotropy: Fundamentals and Beyond

Developing reliable and tunable metamaterials is fundamental to next-generation optical-based nanodevices and computing schemes. In this review, an overview of recent progress made with a unique group of ceramic-based functional nanocomposites, i.e., vertically aligned nanocomposites (VANs), is presented, with the focus on the tunable anisotropic optical properties. Using a self-assembling bottom-up deposition method, the as-grown VANs present great promise in terms of structural flexibility and property tunability. Such broad tunability of functionalities is achieved through VAN designs, material selection, growth control, and strain coupling. The as-grown multi-phase VAN films also present enormous advantages, including wafer scale integration, epitaxial quality, sharp atomic interface, as well as designable materials and geometries. This review also covers the research directions with practical device potentials, such as multiplex sensing, high-temperature plasmonics, magneto-optical switching, as well as photonic circuits.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Atomic-Layer Engineering of La 2-x Sr x CuO 4 —La 2-x Sr x ZnO 4 Heterostructures

The fabrication of trilayer superconductor-insulator-superconductor (SIS) Josephson junctions with high-temperature superconductor (HTS) electrodes requires atomically perfect interfaces. Therefore, despite great interest and efforts, this remained a challenge for over three decades. Here, we report the discovery of a new family of metastable materials, La 2-x Sr x ZnO 4 (LSZO), synthesized by atomic-layer-by-layer molecular beam epitaxy (ALL-MBE). We show that LSZO is insulating and epitaxially compatible with an HTS compound, La 2-x Sr x CuO 4 (LSCO). Since the “parent” compound La 2-x Sr x ZnO 4 (LZO) is easier to grow, here we focus on this material as our insulating layer. Growing LZO at very low temperatures to reduce cation interdiffusion makes LSCO/LZO interfaces atomically sharp. We show that in LSCO/LZO/LSCO trilayers, the superconducting properties of the LSCO electrodes remain undiminished, unlike in previous attempts with insulator barriers made of other materials. This opens prospects to produce high-quality HTS tunnel junctions.

36 MATERIALS SCIENCE↗

NASA NTRS1977

M551 metals melting experiment

Electron beam welding studies were conducted in the Skylab M551 metals melting experiment, on three different materials; namely 2219-T87 aluminum alloy, 304L stainless steel, and commercially pure tantalum (0.5 wt % columbium). Welds were made in both one gravity and zero gravity (Skylab) environments. Segments from each of the welds were investigated by microhardness, optical microscopy, scanning microscopy, and electron probe techniques. In the 2219-T87 aluminum alloy samples, macroscopic banding and the presence of an eutectic phase in the grain boundaries of the heat affected zone were observed. The stainless steel samples exhibited a sharp weld interface and macroscopic bands. The primary microstructural features found in the tantalum were the presence of either columnar grains (ground base) or equiaxed grains (Skylab). The factors contributing to these effects are discussed and the role of reduced gravity in welding is considered.

Busch, G.↗

NASA NTRS1991

Qualitative investigation of cryogenic injected shock dissipation

The injection of fluid nitrogen into the flow discharged from a two-dimensional, ambient, static-temperature and static pressure Mach = 2.7 nitrogen flow tunnel was observed. A bow shock stands approximately one diameter off the end of the 3.2 mm o.d. x 1.6 mm i.d. injection tube placed directly into the tunnel exhaust. Cryogenic injection creates a high density region in the injected region and within the bow shock wake but the standoff distance remains unchanged. However as the temperature reaches a critical value the sharp shock interface begins to fade resembling the density gradient seen at the interface of a supercritical fluid and the shock interface begins to move into the supersonic stream. As the injection temperature decreases, the interface continues to move into the supersonic stream and becomes more diffuse; the shock interface can not be distinguished. The phenomena is completely reversible.

Hendricks, R. C.↗

NASA NTRS1993

Organometallic chemical vapor deposition and characterization of ZnGeP2/GaP multiple heterostructures on GaP substrates

The growth of ZnGeP2/GaP double and multiple heterostructures on GaP substrates by organometallic chemical vapor deposition is reported. These epitaxial films were deposited at a temperature of 580 C using dimethylzinc, trimethylgallium, germane, and phosphine as source gases. With appropriate deposition conditions, mirror smooth epitaxial GaP/ZnGeP2 multiple heterostructures were obtained on (001) GaP substrates. Transmission electron microscopy (TEM) and secondary ion mass spectroscopy (SIMS) studies of the films showed that the interfaces are sharp and smooth. Etching study of the films showed dislocation density on the order of 5x10(exp 4)cm(sup -2). The growth rates of the GaP layers depend linearly on the flow rates of trimethylgallium. While the GaP layers crystallize in zinc-blende structure, the ZnGeP2 layers crystallize in the chalcopyrite structure as determined by (010) electron diffraction pattern. This is the first time that multiple heterostructures combining these two crystal structures were made.

Xing, G. C.↗