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At least 613 records · Page 34

Renormalization of states and quasiparticles in many-body downfolding

We explore the principles of many-body Hamiltonian complexity reduction via downfolding on an effective low-dimensional representation. We show that the renormalization factor provides a unique measure of the quality of the compression as it directly represents the projection between the approximate stationary state of the many-body Hamiltonian and the full many-body wavefunction. Hence, the renormalization factor is a measure of fidelity between the effective (reduced-rank) description and the full many-body treatment for arbitrary (i.e., ground and excited) states. When the entire problem is mapped on a system of interacting quasiparticles [Romanova et al., npj Comput. Mater. 9, 126 (2023)], the effective Hamiltonians can faithfully reproduce the physics only when a clear energy scale separation exists between the subsystems and their environment. We also demonstrate that it is necessary to include quasiparticle renormalization at distinct energy scales, capturing the distinct interaction between subsystems and their surrounding environments. Numerical results from simple, exactly solvable models highlight the limitations and strengths of this approach, particularly for ground and low-lying excited states. This work lays the groundwork for applying dynamical downfolding techniques to problems concerned with (quantum) interfaces.

Green-functions technique↗

Nonidealities in Rotating Detonation Engines

A rotating detonation engine (RDE) is a realization of pressure-gain combustion, wherein a traveling detonation wave confined in a chamber provides shock-based compression along with chemical heat release. Due to the high wave speeds, such devices can process high mass flow rates in small volumes, leading to compact and unconventional designs. RDEs involve unsteady and multiscale physics, and their operational characteristics are determined by an equilibrium between large- and small-scale processes. While RDEs can provide a significant theoretical gain in efficiency, achieving this improvement requires an understanding of the multiscale coupling. Specifically, unavoidable nonidealities, such as unsteady mixing, secondary combustion, and multiple competing waves associated with practical designs, need to be understood and managed. The secondary combustion processes arise from fuel/air injection and unsteady and incomplete mixing, and can create spurious losses. In addition, a combination of multiple detonation and secondary waves compete and define the dynamical behavior of mixing, heat release distribution, and the overall mode of operation of the device. This review discusses the current understanding of such nonidealities and describes the tools and techniques used to gain insight into the extreme unsteady environment in such combustors.

33 ADVANCED PROPULSION SYSTEMS↗

X-ray phase contrast and absorption imaging for the quantification of transient cavitation in high-speed nozzle flows

In this work, high-flux synchrotron radiation has been employed in a time-resolved manner to characterise the distinct topology features and dynamics of different cavitation regimes arising in a throttle orifice with an abrupt flow-entry contraction. Radiographs obtained though both X-ray phase- contrast and absorption imaging have been captured at 67,890 frames per second. The flow lied in the turbulent regime (Re=35,500), while moderate (CN=2.0) to well-established (CN=6.0) cavitation conditions were examined encompassing the cloud and vortical cavitation regimes with pertinent transient features, such as cloud-cavity shedding. X-ray Phase-Contrast Imaging (XPCI), exploiting the shift in the X-ray wave phase during interactions with matter, offers sharp-refractive index gradients in the interface region. Hence, it is suitable for capturing fine morphological fluctuations of transient cavitation structures. Nevertheless, the technique cannot provide information on the quantity of vapour within the orifice. Such data have been obtained utilising absorption imaging, where beam attenuation is not associated with scattering and refraction events, and hence can be explicitly correlated with the projected vapour thickness in line-of-sight measurements. A combination of the two methods is proposed, as it has been found is capable of quantifying the vapour content arising in the complex nozzle flow, while also faithfully illustrating the dynamics of the highly-transient cavitation features.

42 ENGINEERING↗

High temporal frequency data from a four turbine, blade-resolved wind farm simulation with ExaWind

The data was generated with ExaWind (https://github.com/Exawind) which couples AMR-Wind (https://github.com/Exawind/amr-wind/), Nalu-Wind (https://github.com/Exawind/nalu-wind), TIOGA (https://github.com/Exawind/tioga), and OpenFAST (https://github.com/OpenFAST/openfast). This is a large-scale simulation of a blade-resolved wind farm using the ExaWind software stack. ExaWind couples together a background flow solver, AMR-Wind, and a near-body solver, Nalu-Wind, through an overset technique from the TIOGA application. Another application, OpenFAST, handles the structural dynamics of the turbine blades and towers, which informs the fluid-structure interaction of the wind turbines with the flow solvers. This particular simulation includes four blade-resolved wind turbines operating in a turbulent atmospheric boundary layer. The AMR-Wind solver uses 500 million cells and is being solved on 256 AMD GPUs of the Oakridge Leadership Computing Facility Frontier supercomputer. Each turbine is assigned its own Nalu-Wind solver with over 13 million elements per turbine and solved using 448 CPU cores, for a total of 1792 CPU cores. For each node, 56 cores contain Nalu-Wind, while 8 cores correspond to AMR-Wind operations on the GPUs. Consequently, ExaWind is entirely utilizing the CPUs and the GPUs of the nodes concurrently. The data used in the visualization is full flow field data output from the simulation. It is lossy-compressed to a specific accuracy using ZFP and written to disk every 16 time-steps to enable real-time flow visualization. The flow fields are sampled at a high temporal frequency to enable real-time, 24fps visualization. The flow fields are sampled every 12 simulation time steps (every 0.04132s).

17 WIND ENERGY↗

Subgrain geometrically necessary dislocation density mapping in spalled Ta in three dimensions

Here, in this work, the intragranular distributions of the densities of geometrically necessary dislocations (GNDs) generated in a polycrystalline tantalum (Ta) sample loaded in shock compression to spall are investigated. The sample studied is a highly resolved three-dimensional (3D) map of the orientations, grain boundary morphology, and voids across a 0.276mm 3 (with sample dimensions of 688.5µm x 669µm x 600µm) region of the microstructure about the spall plane obtained by TriBeam tomography. We present a formulation for calculating the crystallographic screw and edge character GND densities at a material point within body centered cubic (BCC) crystals when provided any number of potential slip systems or modes. Combining the 3D characterization, GND formulation, and a sample containing ≈ 6000 grains, we sought statistically relevant correlations between GND density per grain with grain size, grain orientation, void formation, and proximity from the spall plane. We show that GND density per grain increases with decreasing distance from the spall plane. Most grains had heterogeneously distributed GND densities but were free of any detectable voids, at least within the ≈ 1.5µm resolution of the characterization technique. It is found that the GND density for most grains is insensitive to grain size and grain orientation. Only the fraction of grains with the highest GND densities tended to have a [001] parallel to shock-direction orientation. Intragranular 3D maps of GNDs reveals that grains that contain voids have high GND density concentrations in the intragranular region immediately surrounding the void. The local intragranular GND mapping also showed voids that are connected to grain boundaries preferred to grow into the grain with the larger size, regardless of orientation.

36 MATERIALS SCIENCE↗

Reduced order models for Lagrangian hydrodynamics

It is reported, as a mathematical model of high-speed flow and shock wave propagation in a complex multimaterial setting, Lagrangian hydrodynamics is characterized by moving meshes, advection-dominated solutions, and moving shock fronts with sharp gradients. These challenges hinder the existing projection-based model reduction schemes from being practical. We develop several variations of projection-based reduced order model techniques for Lagrangian hydrodynamics by introducing three different reduced bases for position, velocity, and energy fields. A time-windowing approach is also developed to address the challenge imposed by the advection-dominated solutions. Lagrangian hydrodynamics is formulated as a nonlinear problem, which requires a proper hyper-reduction technique. Therefore, we apply the over-sampling DEIM and SNS approaches to reduce the complexity due to the nonlinear terms. Finally, we also present both a posteriori and a priori error bounds associated with our reduced order model. We compare the performance of the spatial and time-windowing reduced order modeling approaches in terms of accuracy and speed-up with respect to the corresponding full order model for several numerical examples, namely Sedov blast, Gresho vortices, Taylor-Green vortices, and triple-point problems.

97 MATHEMATICS AND COMPUTING↗

Engineered Nanoporous Frameworks for Adsorption Cooling Applications

The energy demand for traditional vapor-compressed technology for space cooling continues to soar year after year due to global warming and the increasing human population’s need to improve living and working conditions. Thus, there is a growing demand for eco-friendly technologies that use sustainable or waste energy resources. Here this review discusses the properties of various refrigerants used for adsorption cooling applications followed by a brief discussion on the thermodynamic cycle. Next, sorbents traditionally used for cooling are reviewed to emphasize the need for advanced capture materials with superior properties to improve refrigerant sorption. The remainder of the review focus on studies using engineered nanoporous frameworks (ENFs) with various refrigerants for adsorption cooling applications. The effects of the various factors that play a role in ENF–refrigerant pair selection, including pore structure/dimension/shape, morphology, open-metal sites, pore chemistry and possible presence of defects, are reviewed. Next, in-depth insights into the sorbent–refrigerant interaction, and pore filling mechanism gained through a combination of characterization techniques and computational modeling are discussed. Finally, we outline the challenges and opportunities related to using ENFs for adsorption cooling applications and provide our views on the future of this technology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Large room-temperature elastocaloric effect in a bulk polycrystalline Ni-Ti-Cu-Co alloy with low isothermal stress hysteresis

Creation of high-performance advanced elastocaloric materials is essential for the execution of elastocaloric refrigeration that can be an environment-friendly and high-efficiency substitute for the widely used traditional vapor-compression cooling technology. Here we have developed a bulk polycrystalline Ni-Ti-Cu-Co shape memory alloy exhibiting large elastocaloric effect, low stress hysteresis and room temperature working temperature, all of which are of great importance to and urgently demanded for high-efficiency room-temperature elastocaloric refrigeration. This newly developed (Ni 42.5 Ti 50 Cu 7.5 ) 99 Co 1 alloy shows a large room-temperature elastocaloric effect with directly measured adiabatic temperature change up to -14.4 K during unloading. The stress hysteresis of the isothermal superelastic stress-strain curve is as low as 60 MPa when the maximum tensile strain is 2.7%. Owing to the large elastocaloric effect and low stress hysteresis, a very high coefficient of performance up to 19 is achieved on the material level. This newly developed (Ni 42.5 Ti 50 Cu 7.5 ) 99 Co 1 alloy is a robust candidate for efficient elastocaloric refrigeration. Advanced in-situ synchrotron high-energy X-ray diffraction technique was employed to reveal the phase transformation sequence and to accurately determine the crystal structure of different phases, based on which the lattice compatibility between the transforming phases was evaluated and the phase transformation strain was predicted, providing in-depth fundamental understanding of the martensitic transformation in this newly developed alloy. This work could be useful for designing high-performance elastocaloric materials for solid-state cooling applications.

36 MATERIALS SCIENCE↗

Process Development of the Vaporizing Foil Actuator Welding Technique

The industrial focus on continuous improvement for products is leading design engineers to consider multi-material design concepts more frequently. The design concepts use the advantages of each material while simultaneously minimizing the drawbacks. It also allows for the overall weight of the products to be reduced. Some traditional joining methods, though, struggle to join dissimilar material combinations. A technique known as vaporizing foil actuator welding, which was developed around ten years ago, is a solid-state joining method that has the potential to overcome the barriers to dissimilar material joining. The biggest drawbacks of vaporizing foil actuator welding are that it is still exclusively used in laboratory settings and early in the technology development process. As such, there is not enough confidence in the process for it to be transitioned to manufacturing environments yet. This work begins by analyzing the current state of the technology and identifying a roadmap to achieve a transition to manufacturing. The analysis found that increased confidence in the technology requires sample to sample repeatability to be improved. Beyond that, the process also needs to be fully automated before it can be considered as a viable technique for mass production. In order to further develop the technique, a fully automated work cell was constructed. By removing the human element from the process, this cell helped identify iii the aspects which contribute to process variability. The positioning of the vaporizing foil actuator was identified as the most important factor in process stability. A small set of samples were made in the automated cell with the addition of one component epoxy adhesive around the perimeter of the weld. These samples showed improved process repeatability compared with the samples made without adhesive. This indicates that small amounts of adhesive may be critical in using the process in industrial settings. Additionally, work was performed with manual positioning and adhesive dispensing. This work found that a hybrid joint behaves like traditional weld bonding, where the addition of adhesive makes the joint stronger than if either of the two joining methods were used on their own. To realize this performance with vaporizing foil actuator welding, though, the adhesive needs to be protected from burning during the rapid compression of air during the impact process.

36 MATERIALS SCIENCE↗

The effects of thickness, polarization, and strain on vibrational modes of 2D Fe 3 GeTe 2

In this study, we investigated the effects of thickness, light polarization, and strain on the Raman spectra of two-dimensional (2D) Fe 3 GeTe 2 (FGT) crystals synthesized via chemical vapor transport. The crystals are thoroughly characterized using a combination of microscopic, diffraction, and spectroscopic techniques. Particularly, a systematic angle-resolved polarized Raman spectroscopy study reveals a clear polarization dependence of the Raman intensity in both parallel and crossed polarization directions, with the $A$$^{1}_{g}$ mode completely disappearing in the crossed polarization direction. The angle-dependent intensity of both the $A$$^{1}_{g}$ and $E$$^{2}_{2g}$ modes in parallel polarization and the intensity of the $E$$^{2}_{2g}$ mode in the crossed polarization remain constant at all angles. These findings align with predictions from Raman tensor analysis, providing compelling evidence for the unambiguous assignment of the $A$$^{1}_{g}$ and $E$$^{2}_{2g}$ modes to specific peaks observed in the Raman spectrum of FGT, resolving existing confusion in the literature regarding their assignment. Furthermore, we examine the effect of strain on the Raman spectrum of 2D FGT in-situ using a bending device. Our study, conducted on a monolayer to few-layer 2D FGT deposited onto polyethylene terephthalate and subjected to outward (inward), i.e., tensile (compressive) bending, demonstrates appreciable downshifting (upshifting) of the Raman peak position of both $A$$^{1}_{g}$ and $E$$^{2}_{2g}$ modes. Furthermore, these findings are particularly significant given that strain engineering represents an effective approach to modulate the magnetic properties of FGT and other 2D magnetic materials.

2D materials↗

Determining elastic anisotropy of textured polycrystals using resonant ultrasound spectroscopy

Abstract Polycrystalline materials can have complex anisotropic properties depending on their crystallographic texture and crystal structure. In this study, we use resonant ultrasound spectroscopy (RUS) to nondestructively quantify the elastic anisotropy in extruded aluminum alloy 1100-O, an inherently low-anisotropy material. Further, we show that RUS can be used to indirectly provide a description of the material’s texture, which in the present case is found to be transversely isotropic. By determining the entire elastic tensor, we can identify the level and orientation of the anisotropy originated during extrusion. The relative anisotropy of the compressive (c 11 /c 33 ) and shear (c 44 /c 66 ) elastic constants is 1.5% ± 0.5% and 5.7% ± 0.5%, respectively, where the elastic constants (five independent elastic constants for transversely isotropic) are those associated with the extrusion axis that defines the symmetry of the texture. These results indicate that the texture is expected to have transversely isotropic symmetry. This finding is confirmed by two additional approaches. First, we confirm elastic constants and the degree of elastic anisotropy by direct sound velocity measurements using ultrasonic pulse echo. Second, neutron diffraction (ND) data confirm the symmetry of the bulk texture consistent with extrusion-induced anisotropy, and polycrystal elasticity simulations using the elastic self-consistent model with input from ND textures and aluminum single-crystal elastic constants render similar levels of polycrystal elastic anisotropy to those measured by RUS. We demonstrate the ability of RUS to detect texture-induced anisotropy in inherently low-anisotropy materials. Therefore, as many other common materials have intrinsically higher elastic anisotropy, this technique should be applicable for similar levels of texture, providing an efficient general diagnostic and characterization tool.

36 MATERIALS SCIENCE↗

Fast wide-field upconversion luminescence lifetime thermometry enabled by single-shot compressed ultrahigh-speed imaging

Photoluminescence lifetime imaging of upconverting nanoparticles is increasingly featured in recent progress in optical thermometry. Despite remarkable advances in photoluminescent temperature indicators, existing optical instruments lack the ability of wide-field photoluminescence lifetime imaging in real time, thus falling short in dynamic temperature mapping. Here, we report video-rate upconversion temperature sensing in wide field using single-shot photoluminescence lifetime imaging thermometry (SPLIT). Developed from a compressed-sensing ultrahigh-speed imaging paradigm, SPLIT first records wide-field luminescence intensity decay compressively in two views in a single exposure. Then, an algorithm, built upon the plug-and-play alternating direction method of multipliers, is used to reconstruct the video, from which the extracted lifetime distribution is converted to a temperature map. Using the core/shell NaGdF 4 :Er 3+ ,Yb 3+ /NaGdF 4 upconverting nanoparticles as the lifetime-based temperature indicators, we apply SPLIT in longitudinal wide-field temperature monitoring beneath a thin scattering medium. SPLIT also enables video-rate temperature mapping of a moving biological sample at single-cell resolution.

47 OTHER INSTRUMENTATION↗

Refined room-temperature equation of state of Bi up to 260 GPa

At room temperature, bismuth undergoes several structural transitions with increasing pressure before taking on a body-centered cubic (bcc) phase at approximately 8 GPa. The bcc structure is stable to the highest measured pressure and its simplicity, along with its high compressibility and atomic number, makes it an enticing choice as a pressure calibrant. Here, we present three data sets on the compression of bismuth in a diamond anvil cell in a neon pressure medium, up to a maximum pressure of about 260 GPa. The use of a soft pressure medium reduces deviatoric stress when compared to previous work. With an expanded pressure range, a higher point density, and a decreased uniaxial stress component, we are able to provide more reliable equation of state parameters. We also conduct density functional theory electronic-structure calculations that confirm that the bcc phase is energetically favored at high pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Diagnosing inertial confinement fusion ignition

Abstract Fusion ignition by inertial confinement requires compression and heating of the fusion fuel to temperatures in excess of 5 keV and densities exceeding hundreds of g/cc. In August 2021, this scientific milestone was surpassed at the National Ignition Facility (NIF), when the Lawson criterion for ignition was exceeded generating 1.37MJ of fusion energy (Abu-Shawareb et al 2022 Phys. Rev. Lett. 129 075001), and then in December 2022 target gain >1 was realized with the production of 3.1MJ of fusion energy from a target driven by 2.0MJ of laser energy (Abu-Shawareb et al 2024 Phys. Rev. Lett. 132 065102). At the NIF, inertial confinement fusion research primarily uses a laser indirect drive in which the fusion capsule is surrounded by a high-Z enclosure (‘hohlraum’) used to convert the directed laser energy into a symmetric x-ray drive on the capsule. Precise measurements of the plasma conditions, x-rays, γ -rays and neutrons produced are key to understanding the pathway to higher performance. This paper discusses the diagnostics and measurement techniques developed to understand these experiments, focusing on three main topics: (1) key diagnostic developments for achieving igniting plasmas, (2) novel signatures related to thermonuclear burn and (3) advances to diagnostic capabilities in the igniting regime with a perspective toward developments for intertial fusion energy.

Moore, A. S. (ORCID:0000000221258882)↗

Optimized Carbon Fiber Intermediate Development to Enable High-Volume Manufacturing of Lightweight Automotive Composites

The ongoing pursuit of improved fuel economy and reduced greenhouse gas emissions has resulted in sustained interest for lightweight materials technologies. In this context, carbon fiber composites have captured the imagination of automotive engineers due to the potential to achieve substantial mass reduction when compared to traditional steel construction. That stated, the use of carbon fiber composites in automotive has been limited for the most part to premium supercars and other derivative platforms. In these cases, manufacturing costs are less of an obstacle to implementation, and the performance benefits of carbon fiber have enabled production of structures offering more than 50% weight savings. In practice, translating these low-volume demonstrations onto high-volume vehicle platforms has remained challenging. This can be attributed to several factors, with the absence of suitable high throughput production methodologies being a key impediment. To date, structural, crash critical components have relied upon manufacturing techniques born out of the aerospace industry. This has created a disconnect between automotive production systems that are accustomed to manufacturing multiple parts per minute and the aerospace technologies that have cycle times in the order of hours. Consequently, the focus of this project is the development of manufacturing process technology for carbon fiber composites that can support a mainstream vehicle program at an assumed throughput of 100,000 vehicles per year. In practice, this translates to a part-to-part cycle time of less than 3 minutes. Project participation included contributions from a broad range of academic, industrial and national lab partners. The primary scope of work, being the development of new carbon fiber epoxy compounds that are stable at room temperature and suited to high throughput automated processing. For project management, the work streams were divided into six key areas, with the lead organization in parentheses. • Carbon fiber/epoxy materials formulation development and scale up (Dow) • Simulation of discontinuous near isotropic meso-structure intermediates (Purdue) • Simulation of mechanical performance of compression molded components (Purdue) • Meso-Scale morphological analysis and correlation with structural performance (UTK) • Paint and adhesion durability analysis (MSU) • Demonstrator part design, prototype production, and validation testing (Ford). The primary goal at the commencement of the project was development of a chopped carbon fiber sheet molding compound (SMC) that offered a three times improvement in tensile modulus over a comparable glass-based SMC. In addition to meeting mechanical performance targets, the resin kinetics were modified to achieve a processing cycle time of less than 3 minutes. Other critical-to-quality (CTQ) specifications were also stipulated to account for a broad range of materials and processing characteristics. To achieve the above, staff scientists at Dow Chemical created an extensive series of new epoxy blends for testing and validation. Throughout this development, a key challenge was attaining material performance goals without impacting processing behavior and paintability of finished components. The latter required a new internal mold release system being developed by Dow that was designed to complement the kinetics of the rapid cure epoxy. As a complement to work studies at the industrial partners, the teams from academia executed a series of analytical and experimental studies to investigate potential factors influencing CF-SMC performance. Unit cell models were developed to capture the meso-scale representations of the fiber matrix architecture. Results of this analysis and subsequent morphological investigations led to the design of a novel composite derivative comprising carbon fiber platelets embedded in an epoxy matrix; the platelet size and aspect ratio playing significant role in final composite properties. This approach was a departure from previous research in CF-SMC development whereby bulk filamentization or disassembly of the carbon fiber rovings had been considered the most effective means of achieving both fiber wet through and wet-out. As the course of the academia studies progressed, the aspect ratio of the fiber constituents was further optimized before finalizing material attributes and processing conditions. For the purposes of technology validation, the Ford team led a work stream devoted to the design, fabrication and testing of demonstration components. The carbon fiber SMC material has the potential to displace numerous stampings and castings on an automotive structure but ultimately vehicle closure applications were selected to showcase the abilities of the CF-SMC to achieve both mass reduction and business case for large complex structures. Using target properties established by the Dow staff scientists, the complete closure system for a full-size sedan decklid and a mid-size wagon liftgate were engineered. Prototypes for both applications were fabricated using production representative processing methods to allow for physical testing and performance validation of the CF-SMC structures. Following completion of a testing program that concluded with a FMVSS301 55 mph offset rear crash, the CF-SMC formulation was declared by the Ford team to have met all engineering requirements. To summarize, the joint development activities during this project led to significant technical breakthroughs and achievement of all milestones. The result was the development of a novel, tack-free carbon fiber molding compound that is suited to automated processing. This combined room temperature stability, fast cure kinetics, and internal mold release system facilitates cycle times that are conducive to high-volume production. The VORAFUSE M6400 successfully passed technology validation at Ford and is now eligible for consideration on future production commercial vehicle programs.

36 MATERIALS SCIENCE↗

Advances in Molecular Beam Epitaxy Growth of Ultra-Wide Bandgap Ga2O3 Based Alloys

Gallium oxide (Ga2O3) is an emerging ultra-wide bandgap semiconductor material that has attracted attention for its potential to outperform existing SiC and GaN based devices operating at high breakdown voltages and high temperature. Isovalent alloying of In and Al in Ga2O3 provides the ability to engineer bandgap energy and strain of the material. Alloying with Al increases the bandgap energy and the theoretically achievable Baliga's figure of merit, a key measure of a material's ultimate performance limits for high power switching devices. Alloying with In introduces compressive strain and can be used to counteract the tensile strain of Al incorporation. The resulting (AlxGa1-x-yIny)2O3 alloy can be lattice-matched to commercially available Ga2O3 wafers and has a tunable bandgap energy greater than that of Ga2O3, 4.76 eV. Such lattice-matched material can be grown arbitrarily thick without the detrimental effects of elastic strain and relaxation, making it suitable for high voltage diodes and transistors. However, efforts to synthesize isovalent alloys are complicated by their tendency to phase separate into corundum Al2O3 or bixbyite In2O3. Literature reports of the quaternary (AlxGa1-x-yIny)2O3 are limited to <1% unintentional indium incorporation in In-catalyzed (AlxGa1-x)2O3. The primary limitation to quaternary growth is the limited incorporation of indium at elevated growth temperatures. This limited incorporation is due to both the volatility of indium oxide and Al and Ga cation exchange reactions which replace indium in In2O3. We report on the development of a novel high-throughput molecular beam epitaxy (MBE) technique to screen the growth conditions for the ternary alloy (InyGa1-y)2O3, and the application of these findings to the first successful synthesis of phase pure monoclinic (AlxGa1-x-yIny)2O3 by MBE. By leveraging the unique sub-oxide chemistry of Ga2O3 and in-situ monitoring of crystal properties by reflection high-energy electron diffraction (RHEED), a cyclical growth and etch-back method is developed and applied to rapidly characterize the (InyGa1-y)2O3 growth space. This cyclical method provides approximately 10x increase in experimental throughput and up to 46x improvement in Ga2O3 substrate utilization. Appropriate growth conditions for monoclinic (InyGa1- y)2O3 are identified by machine learning analysis of RHEED patterns and targeted growths are characterized ex-situ to confirm improved In incorporation. These growth conditions are then combined with established (AlxGa1-x)2O3 growth conditions to grow quaternary (AlxGa1-x-yIny)2O3 with Al mole fractions ranging from 1.4% - 24.4% and In mole fractions ranging from 3.1% to 15.5%. The chemical and optical properties of the alloys are investigated by XRD, XPS, and spectroscopic ellipsometry. A lattice-matched (AlxGa1-x-yIny)2O3 alloy is examined by 4D-STEM and the chemical and physical uniformity of Al and In incorporation are discussed.

alloy↗

X-ray diffraction measurements and pressure determination in nanosecond compression of solids up to 600 GPa

X-ray diffraction measurements under laser-driven dynamic compression now allow us to investigate the atomic structure of matter at TPa pressures and thousands of degree temperatures with broad implications for condensed matter physics, planetary science and astronomy. Furthermore, pressure determination in these experiments often relies on velocimetry measurements coupled with modeling that requires accurate knowledge of the optical and thermo-mechanical properties of a window material, resulting in significant systematic uncertainty. Here we demonstrate different approach applicable to X-ray diffraction experiments under quasi-isentropic ramp-compression based on the use of in-situ pressure calibrants, similar to the methods often adopted in static-compression experiments with diamond anvil cells. Focusing on experiments using a diamond window, we discuss challenges and mitigation strategies for the novel approach. Our study, in addition to providing new structural information of 5 metals up to hundreds of GPa, provides validation to the currently used methods based on time-resolved measurement of the diamond free-surface velocity, and reveals that the use of in-situ calibrants enables a factor of four reduction in the pressure uncertainty in these experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Tensor Network Space-Time Spectral Collocation Method for Time-Dependent Convection-Diffusion-Reaction Equations

Emerging tensor network techniques for solutions of partial differential equations (PDEs), known for their ability to break the curse of dimensionality, deliver new mathematical methods for ultra-fast numerical solutions of high-dimensional problems. Here, we introduce a Tensor Train (TT) Chebyshev spectral collocation method, in both space and time, for the solution of the time-dependent convection-diffusion-reaction (CDR) equation with inhomogeneous boundary conditions, in Cartesian geometry. Previous methods for numerical solution of time-dependent PDEs often used finite difference for time, and a spectral scheme for the spatial dimensions, which led to a slow linear convergence. Spectral collocation space-time methods show exponential convergence; however, for realistic problems they need to solve large four-dimensional systems. We overcome this difficulty by using a TT approach, as its complexity only grows linearly with the number of dimensions. We show that our TT space-time Chebyshev spectral collocation method converges exponentially, when the solution of the CDR is smooth, and demonstrate that it leads to a very high compression of linear operators from terabytes to kilobytes in TT-format, and a speedup of tens of thousands of times when compared to a full-grid space-time spectral method. These advantages allow us to obtain the solutions at much higher resolutions.

97 MATHEMATICS AND COMPUTING↗