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DOE OSTI2020

Perpendicular magnetic anisotropy in half-metallic thin-film Co 2 CrAl

Magnetocrystalline anisotropy (MCA) is one of the key parameters investigated in spin-based electronics (spintronics), e.g. for memory applications. Here, we employ first-principles calculations to study MCA in thin film full Heusler alloy Co 2 CrAl. This material was studied in the past, and has been reported to exhibit half-metallic electronic structure in bulk geometry. In our recent work, we showed that it retains a 100% spin-polarization in thin-film geometry, at CrAl atomic surface termination. Here, we show that the same termination results in a perpendicular magnetic anisotropy, while Co surface termination not only destroys the half-metallicity, but also results in in-plane magnetization orientation. In addition, for films thicker than around 20 nm the contribution from magnetic shape anisotropy may become decisive, resulting in in-plane magnetization orientation. To the best of our knowledge, this is one of the first reports of half-metallic thin-film surfaces with perpendicular magnetic anisotropy. Furthermore, this result may be of interest for potential nano-device applications, and may stimulate a further experimental study of this and similar materials.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Antiferromagnetic-ferromagnetic phase domain development in nanopatterned FeRh islands

The antiferromagnetic-to-ferromagnetic phase transition in B2-ordered FeRh is imaged in laterally confined nanopatterned islands using photoemission electron microscopy with x-ray magnetic circular dichroism contrast. The resulting magnetic images directly detail the progression in the shape and size of the FM phase domains during heating and cooling through the transition. In 5-μm-square islands this domain development during heating is shown to proceed in three distinct modes - nucleation, growth, and merging - each with subsequently greater energy costs. In 0.5-μm islands, which are smaller than the typical final domain size, the growth mode is stunted and the transition temperature is found to be reduced by 20 K. The modification to the transition temperature is found by high-resolution scanning transmission electron microscopy to be due to a 100-nm chemically disordered edge grain present as a result of ion implantation damage during the patterning. FeRh has unique possibilities for magnetic memory applications; the inevitable changes to its magnetic properties due to subtractive nanofabrication will need to be addressed in future work in order to progress from sheet films to suitable patterned devices.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Anisotropic MagnetoMemristance

Abstract In the last decade, nanoscale resistive devices with memory have been the subject of intense study because of their possible use in brain-inspired computing. However, operational endurance is one of the limiting factors in the adoption of such technology. For this reason, we discuss the emergence of current-induced memristance in magnetic materials, known for their durability. We show analytically and numerically that a single ferromagnetic layer can possess GHz memristance, due to a combination of two factors: a current-induced transfer of angular momentum (Zhang-Li torque) and the anisotropic magnetoresistance (AMR). We term the resulting effect the anisotropic magneto-memristance (AMM). We connect the AMM to the topology of the magnetization state, within a simple model of a one-dimensional annulus-shaped magnetic layer, confirming the analytical results with micromagnetic simulations for permalloy. Our results open a new path towards the realization of single-layer magnetic memristive devices operating at GHz frequencies.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Effective Landau-type model of a Hf x Zr 1 - x O 2 -graphene nanostructure

Here, to describe the charge-polarization coupling in the nanostructure formed by a thin Hf x Zr 1-x O 2 film with a single-layer graphene as a top electrode, we develop the “effective” Landau-Ginzburg-Devonshire model. This approach is based on the parametrization of the Landau expansion coefficients for the polar (FE) and antipolar (AFE) orderings in thin Hf 1-x Zr x O 2 films from a limited number of polarization-field curves and hysteresis loops. The Landau expansion coefficients are nonlinearly dependent on the film thickness h and Zr/[Hf+Zr] ratio x, in contrast to h-independent and linearly x-dependent expansion coefficients of a classical Landau energy. We explain the dependence of the Landau expansion coefficients by the strong nonmonotonic dependence of the Hf 1-x Zr x O 2 film polar properties on the film thickness, grain size and surface energy. The proposed Landau free energy with five “effective” expansion coefficients, which are interpolation functions of x and h, describes the continuous transformation of polarization dependences on applied electric field and hysteresis loop shapes induced by the changes of x and h in the range 0 < x < 1 and 5 nm < h < 35 nm. Using the effective free energy, we demonstrated that the polarization of Hf 1-x Zr x O 2 film influences strongly on the graphene conductivity, and the full correlation between the distribution of polarization and charge carriers in graphene is revealed. In accordance with our modeling, the polarization of the (5 – 25) nm thick Hf 1-x Zr x O 2 films, which are in the ferroelectric-like or antiferroelectric-like states for the chemical compositions 0.35 ≤ x ≤ 0.95, determine the concentration of carriers in graphene and can control its field dependence. The result can be promising for creation of next generation Si-compatible nonvolatile memories and graphene-ferroelectric FETs, because the working voltages applied to the Hf 1-x Zr x O 2 film (which acts as a gate) can be relatively low (less than 2 V). These low voltages are sufficient to induce the pronounced hysteresis of ferroelectric polarization in the Hf 1-x Zr x O 2 gate, which, due to the strong electric coupling, induces the hysteresis of the graphene charge.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Fast tree-based algorithms for DBSCAN for low-dimensional data on GPUs

DBSCAN is a well-known density-based clustering algorithm to discover arbitrary shape clusters. While conceptually simple in serial, the algorithm is challenging to efficiently parallelize on manycore GPU architectures. Common pitfalls, such as asynchronous range query calls, result in high thread execution divergence in many implementations. In this paper, we propose a new framework for GPU-accelerated DBSCAN, and describe two tree-based algorithms within that framework. Both algorithms fuse the search for neighbors with updating cluster information, but differ in their treatment of dense regions of the data. We show that the time taken to compute clusters is at most twice that of determination of the neighbors. We compare the proposed algorithms with existing CPU and GPU implementations, and demonstrate their competitiveness and performance using a fast traversal structure (bounding volume hierarchy) for low dimensional data. We also show that the memory usage can be reduced by processing object neighbors dynamically without storing them.

Prokopenko, Andrey↗

DOE OSTI2018

Land surface model parameter optimisation using in situ flux data: comparison of gradient-based versus random search algorithms (a case study using ORCHIDEE v1.9.5.2)

Land surface models (LSMs), which form the land component of earth system models, rely on numerous processes for describing carbon, water and energy budgets, often associated with highly uncertain parameters. Data assimilation (DA) is a useful approach for optimising the most critical parameters in order to improve model accuracy and refine future climate predictions. In this study, we compare two different DA methods for optimising the parameters of seven plant functional types (PFTs) of the ORCHIDEE LSM using daily averaged eddy-covariance observations of net ecosystem exchange and latent heat flux at 78 sites across the globe. We perform a technical investigation of two classes of minimisation methods – local gradient-based (the L-BFGS-B algorithm, limited memory Broyden–Fletcher–Goldfarb–Shanno algorithm with bound constraints) and global random search (the genetic algorithm) – by evaluating their relative performance in terms of the model–data fit and the difference in retrieved parameter values. We examine the performance of each method for two cases: when optimising parameters at each site independently (“single-site” approach) and when simultaneously optimising the model at all sites for a given PFT using a common set of parameters (“multi-site” approach). We find that for the single site case the random search algorithm results in lower values of the cost function (i.e. lower model–data root mean square differences) than the gradient-based method; the difference between the two methods is smaller for the multi-site optimisation due to a smoothing of the cost function shape with a greater number of observations. The spread of the cost function, when performing the same tests with 16 random first-guess parameters, is much larger with the gradient-based method, due to the higher likelihood of being trapped in local minima. When using pseudo-observation tests, the genetic algorithm results in a closer approximation of the true posterior parameter value in the L-BFGS-B algorithm. We demonstrate the advantages and challenges of different DA techniques and provide some advice on using it for the LSM parameter optimisation.

58 GEOSCIENCES↗

DOE OSTI2018

Memory effect and magnetocrystalline anisotropy impact on the surface magnetic domains of magnetite(001)

The structure of magnetic domains, i.e. regions of uniform magnetization separated by domain walls, depends on the balance of competing interactions present in ferromagnetic (or ferrimagnetic) materials. When these interactions change then domain configurations also change as a result. Magnetite provides a good test bench to study these effects, as its magnetocrystalline anisotropy varies significantly with temperature. Using spin-polarized electron microscopy to map the micromagnetic domain structure in the (001) surface of a macroscopic magnetite crystal (~1 cm size) shows complex domain patterns with characteristic length-scales in the micrometer range and highly temperature dependent domain geometries. Although heating above the Curie temperature erases the domain patterns completely, cooling down reproduces domain patterns not only in terms of general characteristics: instead, complex microscopic domain geometries are reproduced in almost perfect fidelity between heating cycles. A possible explanation of the origin of the high-fidelity reproducibility is suggested to be a combination of the presence of hematite inclusions that lock bulk domains, together with the strong effect of the first order magnetocrystalline anisotropy which competes with the shape anisotropy to give rise to the observed complex patterns.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Imaging of voltage-controlled switching of magnetization in highly magnetostrictive epitaxial Fe–Ga microstructures

The magnetoelectric behavior of epitaxial Fe–Ga microstructures on top of a (001)-oriented PMN–PT piezoelectric substrate is imaged with magnetic X-ray microscopy. Additionally, the micron-scale strain distribution in PMN–PT is characterized by X-ray microdiffraction and examined with respect to the results of the Fe–Ga magnetoelectric switching. The magnetic reorientation of Fe–Ga is found to be strongly correlated with size, shape, and crystallographic orientation of the microstructures. In the case of square-shaped structures, size dictates the influence of the strain distribution on both the initialization of the ground state and on the magnetic reorientation during application of voltage. On the other hand, elliptical microstructures demonstrate completely different magnetic responses depending on the relative orientation of their long axis with respect to the crystallographic directions of the PMN–PT. This study demonstrates that engineering the behavior of highly magnetostrictive epitaxial microdevices is possible. It further elucidates that voltage-induced actuation can be largely tuned to achieve the desired type of magnetic switching ranging from vortex circulation reversal, domain wall motion, to a large rotation of magnetization. Because of the outstanding properties of the investigated material system, the reported findings are expected to be of great interest for the realization of next-generation energy-efficient magnetic memory and logic devices.

42 ENGINEERING↗

DOE OSTI2017

Personalized Infrastructure: Leveraging Behavioral Strategies for Future Mobility

For decades, the transportation system has been built to position the personal automobile at the pinnacle of mobility options. This prominence is strongly reflected in individual and population behaviors, and supported by coevolved transportation policy, social norms, funding, and physical structures. Such has been the status quo for the living memory of the U.S. population. However, with the advent of emergent, technologically driven mobility options, the transportation system is in an era of rapid and disruptive change. No longer is transportation infrastructure an externality predominantly composed of physical elements; it is also now a personalized interface carried in the pockets of the majority of the population. Perceptions of personal mobility are evolving, in large part because of the proliferation of smartphone technology and the related Internet of Things (IoT), which will become increasingly essential within future transportation systems. With the emergence of personalized mobility infrastructure, many intervention approaches to influence transportation behavior do not adequately acknowledge the complexity of the social/digital environment within which transportation decisions are made. Transportation decisions are influenced by multiple facets, including costs and benefits in time and money, but also by sociocultural elements shaped by social norms and diffusion of ideas. Understanding of factors that lead to transportation behaviors can help to identify incentives and leverage points whereby alternative choices may be most accepted by individuals, and which, if well coordinated, may lead to improved transportation energy outcomes. How can change be initiated to shift away from the transportation status quo? Is it possible to use technologically delivered incentives to produce meaningful changes in transportation behavior? What types of incentives and at what perceived value is necessary to induce changes in behavior? As transportation agencies look toward an ever more complex mobility landscape, and with a quickly growing population, we look for answers to these questions as the core of developing strategies for the future of transportation. Using available data from emergent modes, and experiments conducted as part of an Advanced Research Projects Agency - Energy (ARPA-E) Traveler Response Architecture using Novel Signaling for Network Efficiency in Transportation (TRANSNET) project, we look at how the sharing economy and transportation mobility services have begun to radically alter transportation behavior, while operating in parallel with traditional transportation infrastructure. Emerging modes and practices are affecting car dependence and enabling multimodality. We weigh influences on travel behaviors, identify decision breakpoints where inelastic behavior becomes elastic, incentives, and societal leverage points.

25 ENERGY STORAGE↗

DOE OSTI2022

Multiplicative Shot-Noise: A New Route to Stability of Plastic Networks

Fluctuations of synaptic weights, among many other physical, biological, and ecological quantities, are driven by coincident events of two “parent” processes. Here we propose a multiplicative shot-noise model that can capture the behaviors of a broad range of such natural phenomena, and analytically derive an approximation that accurately predicts its statistics. We apply our results to study the effects of a multiplicative synaptic plasticity rule that was recently extracted from measurements in physiological conditions. Using mean-field theory analysis and network simulations, we investigate how this rule shapes the connectivity and dynamics of recurrent spiking neural networks. The multiplicative plasticity rule is shown to support efficient learning of input stimuli, and it gives a stable, unimodal synaptic-weight distribution with a large fraction of strong synapses. The strong synapses remain stable over long times but do not “run away.” Our results suggest that the multiplicative shot-noise offers a new route to understand the tradeoff between flexibility and stability in neural circuits and other dynamic networks.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2003

Soft Landing of Spacecraft on Energy-Absorbing Self-Deployable Cushions

A report proposes the use of cold hibernated elastic memory (CHEM) foam structures to cushion impacts of small (1 to 50 kg) exploratory spacecraft on remote planets. Airbags, which are used on larger (800 to 1,000 kg) spacecraft have been found to (1) be too complex for smaller spacecraft; (2) provide insufficient thermal insulation between spacecraft and ground; (3) bounce on impact, thereby making it difficult to land spacecraft in precisely designated positions; and (4) be too unstable to serve as platforms for scientific observations. A CHEM foam pad according to the proposal would have a glass-transition temperature (Tg) well above ambient temperature. It would be compacted, at a temperature above Tg, to about a tenth or less of its original volume, then cooled below Tg, then installed on a spacecraft without compacting restraints. Upon entry of the spacecraft into a planetary atmosphere, the temperature would rise above Tg, causing the pad to expand to its original volume and shape. As the spacecraft decelerated and cooled, the temperature would fall below Tg, rigidifying the foam structure. The structure would absorb kinetic energy during ground impact by inelastic crushing, thus protecting the payload from damaging shocks. Thereafter, this pad would serve as a mechanically stable, thermally insulating platform for the landed spacecraft.

Sokolowski, Witold↗

NASA NTRS2000

Interference Lattice-based Loop Nest Tilings for Stencil Computations

A common method for improving performance of stencil operations on structured multi-dimensional discretization grids is loop tiling. Tile shapes and sizes are usually determined heuristically, based on the size of the primary data cache. We provide a lower bound on the numbers of cache misses that must be incurred by any tiling, and a close achievable bound using a particular tiling based on the grid interference lattice. The latter tiling is used to derive highly efficient loop orderings. The total number of cache misses of a code is the sum of (necessary) cold misses and misses caused by elements being dropped from the cache between successive loads (replacement misses). Maximizing temporal locality is equivalent to minimizing replacement misses. Temporal locality of loop nests implementing stencil operations is optimized by tilings that avoid data conflicts. We divide the loop nest iteration space into conflict-free tiles, derived from the cache miss equation. The tiling involves the definition of the grid interference lattice an equivalence class of grid points whose images in main memory map to the same location in the cache-and the construction of a special basis for the lattice. Conflicts only occur on the boundaries of the tiles, unless the tiles are too thin. We show that the surface area of the tiles is bounded for grids of any dimensionality, and for caches of any associativity, provided the eccentricity of the fundamental parallelepiped (the tile spanned by the basis) of the lattice is bounded. Eccentricity is determined by two factors, aspect ratio and skewness. The aspect ratio of the parallelepiped can be bounded by appropriate array padding. The skewness can be bounded by the choice of a proper basis. Combining these two strategies ensures that pathologically thin tiles are avoided. They do not, however, minimize replacement misses per se. The reason is that tile visitation order influences the number of data conflicts on the tile boundaries. If two adjacent tiles are visited successively, there will be no replacement misses on the shared boundary. The iteration space may be covered with pencils larger than the size of the cache while avoiding data conflicts if the pencils are traversed by a scanning-face method. Replacement misses are incurred only on the boundaries of the pencils, and the number of misses is minimized by maximizing the volume of the scanning face, not the volume of the tile. We present an algorithm for constructing the most efficient scanning face for a given grid and stencil operator. In two dimensions it is based on a continued fraction algorithm. In three dimensions it follows Voronoi's successive minima algorithm. We show experimental results of using the scanning face, and compare with canonical loop orderings.

VanderWijngaart, Rob F.↗

DOE OSTI2024

Detection of the large-scale tidal field with galaxy multiplet alignment in the DESI Y1 spectroscopic survey

We explore correlations between the orientations of small galaxy groups, or ‘multiplets’, and the large-scale gravitational tidal field. Using data from the Dark Energy Spectroscopic Instrument (DESI) Y1 survey, we detect the intrinsic alignment (IA) of multiplets to the galaxy-traced matter field out to separations of $100\,h^{-1}$ Mpc. Unlike traditional IA measurements of individual galaxies, this estimator is not limited by imaging of galaxy shapes and allows for direct IA detection beyond redshift $z=1$. Multiplet alignment is a form of higher order clustering, for which the scale-dependence traces the underlying tidal field and amplitude is a result of small-scale ($\lt 1h^{-1}$ Mpc) dynamics. Within samples of bright galaxies, luminous red galaxies (LRG) and emission-line galaxies, we find similar scale-dependence regardless of intrinsic luminosity or colour. This is promising for measuring tidal alignment in galaxy samples that typically display no IA. DESI’s LRG mock galaxy catalogues created from the A BACUS S UMMIT N -body simulations produce a similar alignment signal, though with a 33 per cent lower amplitude at all scales. An analytic model using a non-linear power spectrum (NLA) only matches the signal down to 20 $h^{-1}$ Mpc. Our detection demonstrates that galaxy clustering in the non-linear regime of structure formation preserves an interpretable memory of the large-scale tidal field. Multiplet alignment complements traditional two-point measurements by retaining directional information imprinted by tidal forces, and contains additional line-of-sight information compared to weak lensing. This is a more effective estimator than the alignment of individual galaxies in dense, blue, or faint galaxy samples.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1989

Methods and decision making on a Mars rover for identification of fossils

A system for automated fusion and interpretation of image data from multiple sensors, including multispectral data from an imaging spectrometer is being developed. Classical artificial intelligence techniques and artificial neural networks are employed to make real time decision based on current input and known scientific goals. Emphasis is placed on identifying minerals which could indicate past life activity or an environment supportive of life. Multispectral data can be used for geological analysis because different minerals have characteristic spectral reflectance in the visible and near infrared range. Classification of each spectrum into a broad class, based on overall spectral shape and locations of absorption bands is possible in real time using artificial neural networks. The goal of the system is twofold: multisensor and multispectral data must be interpreted in real time so that potentially interesting sites can be flagged and investigated in more detail while the rover is near those sites; and the sensed data must be reduced to the most compact form possible without loss of crucial information. Autonomous decision making will allow a rover to achieve maximum scientific benefit from a mission. Both a classical rule based approach and a decision neural network for making real time choices are being considered. Neural nets may work well for adaptive decision making. A neural net can be trained to work in two steps. First, the actual input state is mapped to the closest of a number of memorized states. After weighing the importance of various input parameters, the net produces an output decision based on the matched memory state. Real time, autonomous image data analysis and decision making capabilities are required for achieving maximum scientific benefit from a rover mission. The system under development will enhance the chances of identifying fossils or environments capable of supporting life on Mars

Eberlein, Susan↗

NASA NTRS2010

Stereoscopic Machine-Vision System Using Projected Circles

A machine-vision system capable of detecting obstacles large enough to damage or trap a robotic vehicle is undergoing development. The system includes (1) a pattern generator that projects concentric circles of laser light forward onto the terrain, (2) a stereoscopic pair of cameras that are aimed forward to acquire images of the circles, (3) a frame grabber and digitizer for acquiring image data from the cameras, and (4) a single-board computer that processes the data. The system is being developed as a prototype of machine- vision systems to enable robotic vehicles ( rovers ) on remote planets to avoid craters, large rocks, and other terrain features that could capture or damage the vehicles. Potential terrestrial applications of systems like this one could include terrain mapping, collision avoidance, navigation of robotic vehicles, mining, and robotic rescue. This system is based partly on the same principles as those of a prior stereoscopic machine-vision system in which the cameras acquire images of a single stripe of laser light that is swept forward across the terrain. However, this system is designed to afford improvements over some of the undesirable features of the prior system, including the need for a pan-and-tilt mechanism to aim the laser to generate the swept stripe, ambiguities in interpretation of the single-stripe image, the time needed to sweep the stripe across the terrain and process the data from many images acquired during that time, and difficulty of calibration because of the narrowness of the stripe. In this system, the pattern generator does not contain any moving parts and need not be mounted on a pan-and-tilt mechanism: the pattern of concentric circles is projected steadily in the forward direction. The system calibrates itself by use of data acquired during projection of the concentric-circle pattern onto a known target representing flat ground. The calibration- target image data are stored in the computer memory for use as a template in processing terrain images. During operation on terrain, the images acquired by the left and right cameras are analyzed. The analysis includes (1) computation of the horizontal and vertical dimensions and the aspect ratios of rectangles that bound the circle images and (2) comparison of these aspect ratios with those of the template. Coordinates of distortions of the circles are used to identify and locate objects. If the analysis leads to identification of an object of significant size, then stereoscopicvision algorithms are used to estimate the distance to the object. The time taken in performing this analysis on a single pair of images acquired by the left and right cameras in this system is a fraction of the time taken in processing the many pairs of images acquired in a sweep of the laser stripe across the field of view in the prior system. The results of the analysis include data on sizes and shapes of, and distances and directions to, objects. Coordinates of objects are updated as the vehicle moves so that intelligent decisions regarding speed and direction can be made. The results of the analysis are utilized in a computational decision-making process that generates obstacle-avoidance data and feeds those data to the control system of the robotic vehicle.

Mackey, Jeffrey R.↗

DOE OSTI2026

Embedded Ferroelectric Nanoclusters can drive Polarization Reversal in a Non-Ferroelectric Polar Film via the Proximity Effect

Heterogeneous nucleation from defects dominates the electric field required for polarization switching of ferroelectrics. Here, we consider the switching of a nominally non-switchable polar thin film of AlN due to the proximity effect arising from embedded ferroelectric nanoclusters of Al 1-x Sc x N. Using a Landau-Ginzburg-Devonshire thermodynamic approach and finite element modeling, we study the influence of nanocluster shape on polarization switching and domain nucleation emerging in AlN. The ferroelectric nanocluster boundary is modeled as a thin layer transitioning from Al 1-x Sc x N to AlN. We analyze the conditions under which polarization switching in the AlN film occurs at coercive fields significantly lower than its dielectric breakdown field. In the presence of spike-like Al 1-x Sc x N nanoclusters, the proximity effect enables switching of the spontaneous polarization in AlN and significantly reduces the corresponding coercive field. The internal field, which is depolarizing inside the AlN (due to its larger spontaneous polarization) and polarizing within the ferroelectric Al 1-x Sc x N nanoclusters (due to its smaller spontaneous polarization), lowers the potential barrier in the clusters and nucleates nanodomains at the Al 1-x Sc x N-AlN interface, forming localized regions of reversed polarization. Proximity effect can thus provide a pathway towards "thawing" previously "frozen" ferroelectrics through engineered nucleation for memory, actuation and optical technologies.

36 MATERIALS SCIENCE↗

NASA NTRS1995

Dual-Code Solution Strategy for Chemically-Reacting Hypersonic Flows

A new procedure seeks to combine the thin-layer Navier-Stokes solver LAURA with the parabolized Navier-Stokes solver UPS for the aerothermodynamic solution of chemically-reacting air flow fields. The interface protocol is presented and the method is applied to two slender, blunted shapes. Both axisymmetric and three-dimensional solutions are included with surface pressure and heat transfer comparisons between the present method and previously published results. The case of Mach 25 flow over an axisymmetric six degree sphere-cone with a non-catalytic wall is considered to 100 nose radii. A stability bound on the marching step size was observed with this case and is attributed to chemistry effects resulting from the non-catalytic wall boundary condition. A second case with Mach 28 flow over a sphere-cone-cylinder-flare configuration is computed at both two and five degree angles of attack with a fully-catalytic wall. Surface pressures are seen to be within five percent with the present method compared to the baseline LAURA solution and heat transfers are within 10 percent. The effect of grid resolution is investigated in both the radial and streamwise directions. The procedure demonstrates significant, order of magnitude reductions in solution time and required memory for the three-dimensional case in comparison to an all thin-layer Navier-Stokes solution.

Wood, William A.↗

DOE OSTI2026

Ferroelectric Fractals: Switching Mechanism of Wurtzite AlN

The advent of wurtzite ferroelectrics is enabling new ferroelectric devices for computer memory that have the potential to bypass the von Neumann bottleneck due to their robust polarization and silicon compatibility. However, the atomistic switching mechanism of wurtzites is still undetermined due to the limitations of density functional theory simulation size and experimental temporal and spatial resolution. Thus, physics-informed materials engineering to reduce coercive field and breakdown in these devices has been limited. In this work, the atomistic mechanism of domain wall migration and domain growth in aluminum nitride-based wurtzites is uncovered using molecular dynamics and Monte Carlo simulations. We reveal the anomalous switching mechanism of fast 1D single columns of atoms propagating from a slow-moving 2D fractallike domain wall. We find that the critical nucleus is a single aluminum ion that breaks its bond with one nitrogen and bonds to another nitrogen; this creates a cascade that flips atoms directly only in the same column, due to the extreme locality (sharpness) of the domain walls in wurtzites. We further show how the fractallike shape of the domain wall in the 2D plane breaks assumptions in the Kolmogorov, Avrami, and Ishibashi (KAI) model and leads to the anomalously fast switching in wurtzite structured ferroelectrics.

36 MATERIALS SCIENCE↗