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

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Challenges in atomic layer etching of gallium nitride using surface oxidation and ligand-exchange

Two atomic layer etching (ALE) methods were studied for crystalline GaN, based on oxidation, fluorination, and ligand exchange. Etching was performed on unintentionally doped GaN grown by hydride vapor phase epitaxy. For the first step, the GaN surfaces were oxidized using either water vapor or remote O 2 -plasma exposure to produce a thin oxide layer. Removal of the surface oxide was addressed using alternating exposures of hydrogen fluoride (HF) and trimethylgallium (TMG) via fluorination and ligand exchange, respectively. Several HF and TMG super cycles were implemented to remove the surface oxide. Each ALE process was monitored in situ using multiwavelength ellipsometry. X-ray photoelectron spectroscopy was employed for the characterization of surface composition and impurity states. Additionally, the thermal and plasma-enhanced ALE methods were performed on patterned wafers and transmission electron microscopy (TEM) was used to measure the surface change. The x-ray photoelectron spectroscopy measurements indicated that F and O impurities remained on etched surfaces for both ALE processes. Ellipsometry indicated a slight reduction in thickness. TEM indicated a removal rate that was less than predicted. In conclusion, we suggest that the etch rates were reduced due to the ordered structure of the oxide formed on crystalline GaN surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Semi-implicit method to solve compressible multiphase fluid flows without acoustic time step restrictions

A new 3D multiphase numerical capability is presented here for simulating multiphase flow regimes at all Mach numbers (M). The new method is a semi-implicit extension of the finite volume discrete equation method (DEM) of Chinnaya et al. (2004), which originally used explicit time-stepping. The capability is also developed to work with another extension of the DEM to moving grids for arbitrary Lagrangian-Eularian (ALE) methods detailed in Dunn (2011). Rather than solving all phase equations simultaneously, the DEM reduces the equations to a system of single-phase Riemann solves, where each phase has its own velocity and thermodynamic state. Exchanges between the phases are modeled through source terms accounting for the phase interactions. Furthermore, since the original multiphase scheme uses an explicit time-advancement scheme, it has time step restrictions dictated by the speed of sound, which limits the model's ability to simulate weakly compressible flows which typically need to be integrated for longer time periods. Here, we extend the current multiphase formulation by implementing a pressure-correcting step to enable implicit calculations and remove acoustic time step limitations. The new semi-implicit algorithm allows use of relatively large time steps compared to an explicit method. Validation and benefits of the new implicit time-step method are illustrated using several examples including weakly compressible flows and strong shock waves. The scheme presented here is general and may be used for a variety of applications which require capabilities for handling multiphase flow at a wide range of Mach numbers. However, the goal of this research is to simulate all stages of high energy explosions, including the shock formation (high Mach numbers) and evolution of the buoyant cloud (low Mach numbers).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Adaptive laboratory evolution for increased temperature tolerance of the diatom Nitzschia inconspicua

Abstract Outdoor microalgal cultivation for the production of valuable biofuels and bioproducts typically requires high insolation and strains with high thermal (>37°C) tolerance. While some strains are naturally thermotolerant, other strains of interest require improved performance at elevated temperatures to enhance industrial viability. In this study, adaptive laboratory evolution (ALE) was performed for over 300 days using consecutive 0.5°C temperature increases in a constant temperature incubator to attain greater thermal tolerance in the industrially relevant diatom Nitzschia inconspicua str. Hildebrandi. The adapted strain was able to grow at a constant temperature of 37.5°C; whereas this constant temperature was lethal to the parental control, which had an upper‐temperature boundary of 35.5°C before adaptive evolution. Several high‐temperature clonal isolates were obtained from the evolved population following ALE, and increased temperature tolerance was observed in the clonal, parent, and non‐clonal adapted cultures. This ALE method demonstrates the development of enhanced industrial algal strains without the production of genetically modified organisms (GMOs).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Multi-material ALE remap with interface sharpening using high-order matrix-free finite element methods

The arbitrary Lagrangian-Eulerian (ALE) technique involves remapping field quantities from a Lagrangian mesh to an optimized mesh in a conservative, accurate and bounds-preserving manner. For methods based on arbitrary order finite elements, as described in a reference, material volume fractions are advected in pseudo-time using flux-corrected transport (FCT) without any form of interface reconstruction. In practice, this can lead to excessive propagation of small volume fractions throughout the domain. In addition, this method requires assembly of a global advection matrix to compute the bounds-preserving low-order FCT solution. In this work, we introduce a new approach for ALE remap using a high-order matrix-free technique which incorporates a flux modification to sharpen material interfaces in a conservative manner. Our approach begins with computing a bounds-preserving low-order solution to the ALE remap equations at the element level. We then compute a sharp interface solution (not guaranteed to be bounds-preserving) which comes from solving an augmented version of the ALE remap equations with a conservative flux modification which acts to sharpen material volume fractions based on their gradients and transport directions. Using the sharp interface solution, we make global corrections to the bounds-preserving solution while maintaining preservation of bounds. By blending with the sharpened solution at the global level we are able to globally conserve mass without hindering the remap pseudo-time step. This new interface-aware ALE remap method is based entirely on partial assembly techniques where globally assembled matrix operators are no longer needed, resulting in a globally matrix-free FCT method for multi-material, multi-field ALE remap with high performance on GPU architectures. We present results of our new remap method on 1D, 2D and 3D benchmarks and describe the algorithmic tailoring for GPU architectures that was developed.

Vargas, Arturo [Lawrence Livermore National Labora↗
DOE OSTI2026

A cell-centered AMR-ALE framework for 3D multi-material hydrodynamics. Part I: Lagrangian and indirect Euler AMR algorithms

Many applications of physics and engineering involve wide ranges of time and spatial scales. The numerical simulation of localized small scales such as shock waves and material interfaces requires a large number of computational cells in these regions. For these applications, Lagrangian and Arbitrary-Lagrangian-Eulerian (ALE) related methods are engaging since the moving mesh feature naturally brings mesh cells on shock discontinuities and material interfaces are carefully captured. In addition, Adaptive-Mesh-Refinement (AMR) strategies aim to optimize computational resources by concentrating finer mesh cells only in areas of interest while using coarser cells elsewhere. A key but challenging AMR requirement consists in efficiently distributing the computational effort to achieve high accuracy without the prohibitive computational costs associated with uniformly fine grids. Here, in this document, the coupling of the p4est AMR library with a cell-centered Lagrangian scheme is presented with the goal to perform reliable 3D Lagrangian-AMR and indirect Euler-AMR multi-material simulations. In particular, it is shown that starting from a 3D indirect ALE code, the memory management and load balancing requirements can be delegated to an external library (here the p4est library) to unlock ALE-AMR capabilities. First, we present a strategy to transcribe the octant-based connectivity of the 3D AMR framework with that of an unstructured mesh of polygonal cells used in Lagrangian hydrodynamics. Then, we show how refinement and coarsening operations must be adapted to the particular Lagrangian framework to ensure the conservation of volume during those steps. Finally, several numerical test cases are presented that demonstrate the capabilities of the Lagrangian-AMR and indirect Euler-AMR algorithms.

3D cell-centered Lagrangian numerical scheme↗
DOE OSTI2025

3D mesh regularization within an ALE code using a weighted line sweeping method

The Lagrangian formalism is widely used to simulate hydrodynamic responses in complex engineering applications, particularly those involving strong shock waves. However, as the mesh moves with the fluid, it can become highly distorted, requiring a regularization step. This involves constructing a new grid and remapping conservative quantities onto it to restore mesh quality. This work introduces a regularization method for block-structured meshes within a 3D ALE (Arbitrary Lagrangian-Eulerian) code. The proposed approach prevents mesh tangling while preserving the anisotropic features of the initial Lagrangian mesh. This regularization technique incorporates aspect ratio-based weights to control mesh smoothing. Unlike uniform rezoning techniques, this weighted approach maintains proximity to the Lagrangian mesh while improving mesh quality. Here, the method effectively handles concave geometries by mitigating the grid attraction phenomenon, which typically leads to mesh concentration along concave edges. Numerical experiments demonstrate its efficiency in regularizing severely deformed meshes, and its integration within the ALE framework is validated on challenging hydrodynamic test cases, including the triple point problem.

42 ENGINEERING↗
DOE OSTI2020

3D Cell-centered hydrodynamics with subscale closure model and multi-material remap

We extend a higher-order finite volume cell-centered hydrodynamic (CCH) formulation to include an interface-aware subscale closure model and a multi-material remap for simulating 3D compressible hydrodynamic problems within an arbitrary Lagrangian-Eulerian (ALE) framework. This CCH formulation involves a multidirectional approximate Riemann solution using quadratic polynomial reconstructions of the stress tensor and the velocity. At the subscale level, we determine pair-wise material interactions by solving a distinct approximate Riemann problem at the common interface, using the volume of fluids (VOF) method to find the interface. Material interactions are constrained to ensure smooth pressure equilibration among materials. The accuracy and robustness of the ALE method is demonstrated by simulating a suite of 3D Cartesian multi-material problems covering both gas and solid dynamics, where each test case has two or more materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Conservative high-order data transfer method on generalized polygonal meshes

A conservative data transfer (remap) between two meshes is an important step of arbitrary Lagrangian-Eulerian (ALE) hydrodynamics simulations. High-order numerical methods for ALE simulations require both high-order (curvilinear) meshes and high-order remap algorithms. Here we develop a conservative and bounds-preserving method for accurate remapping of discrete fields on generalized polygonal meshes with curvilinear edges. The properties of the proposed method are studied theoretically and numerically for various (smooth and non-smooth) mesh deformations and discrete fields that represent smooth and discontinuous functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Embedded smoothed particle hydrodynamics

In this paper, a hybrid method for embedding a meshfree smoothed particle hydrodynamics into mesh-based ALE hydro schemes is presented. The method relies on the embedded mesh framework presented in Puso et al. (2015, 2012) and utilizes SPH (Owen, 2010) in the solid foreground; when an appropriate damage or failure model is used with SPH, it becomes a natural way to model material fracture and cracking in high-explosive driven experiments. Overall, we provide various examples which validate the coupling between SPH and the embedded mesh method.

42 ENGINEERING↗
DOE OSTI2020

Simulation-driven optimization of high-order meshes in ALE hydrodynamics

Here we propose tools for high-order mesh optimization and demonstrate their benefits in the context of multi-material Arbitrary Lagrangian-Eulerian (ALE) compressible shock hydrodynamic applications. The mesh optimization process is driven by information provided by the simulation which uses the optimized mesh, such as shock positions, material regions, known error estimates, etc. These simulation features are usually represented discretely, for instance, as finite element functions on the Lagrangian mesh. The discrete nature of the input is critical for the practical applicability of the algorithms we propose and distinguishes this work from approaches that strictly require analytical information. Our methods are based on node movement through a high-order extension of the Target-Matrix Optimization Paradigm (TMOP). The proposed formulation is fully algebraic and relies only on local Jacobian matrices, so it is applicable to all types of mesh elements, in 2D and 3D, and any order of the mesh. We discuss the notions of constructing adaptive target matrices and obtaining their derivatives, reconstructing discrete data in intermediate meshes, node limiting that enables improvement of global mesh quality while preserving space-dependent local mesh features, and appropriate normalization of the objective function. The adaptivity methods are combined with automatic ALE triggers that can provide robustness of the mesh evolution and avoid excessive remap procedures. The benefits of the new high-order TMOP technology are illustrated on several simulations performed in the high-order ALE application BLAST.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Modeling the formation of Sedan Crater using the FLAG and HOSS codes

Numerical modeling of explosion crater formation requires accounting for complex physical processes. Numerical validation of explosion cratering is an important step in modeling and requires experimental data for comparison. Models using discrete elements and continuum models have both benefits and drawbacks to their approaches. In this work, we consider both an arbitrary Lagrangian–Eulerian (ALE) hydrocode and a finite discrete element method (FDEM) approach to modeling the formation of the Sedan crater, the largest human-made crater in the United States. The Sedan crater formed from an underground nuclear detonation in the Nevada desert as part of Project Plowshare. Our models show that the continuum approach of the hydrocode matched well compared to early test time prior to the mound rupture and subsequent fireball venting, when most of the alluvium exhibited fluid behavior. Our FDEM approach matched the final crater dimensions well, after material had settled back into the crater, when material strength and solid mechanics play key roles. Our work shows how leveraging the benefits of multiple numerical approaches can lead to better understanding of complex physical problems, especially problems with limited experimental data. By using a continuum approach to early-time hydrodynamics and an FDEM approach to later-time solid mechanics, we can better understand the different physical regimes of explosion crater formation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A matrix-free hyperviscosity formulation for high-order ALE hydrodynamics

The numerical approximation of compressible hydrodynamics is at the core of high-energy density (HED) multiphysics simulations as shocks are the driving force in experiments like inertial confinement fusion (ICF). In this work, we describe our extension of the hyperviscosity technique, originally developed for shock treatment in finite difference simulations, for use in arbitrarily high-order finite element methods for Lagrangian hydrodynamics. Hyperviscosity enables shock capturing while preserving the high-order properties of the underlying discretization away from the shock region. Specifically, we compute a high-order term based on a product of the mesh length scale to a high power scaled by a hyper-Laplacian operator applied to a scalar field. We then form the total artificial viscosity by taking a non-linear blend of this term and a traditional artificial viscosity term. We also present a matrix-free formulation for computing the finite element based hyper-Laplacian operator. Such matrix-free methods have superior performance characteristics compared to traditional full matrix assembly approaches and offer advantages for GPU based HPC hardware. We demonstrate the numerical convergence of our method and its application to complex, multi-material ALE simulations on high-order (curved) meshes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

A reconstructed discontinuous Galerkin method for compressible flows in Lagrangian formulation

In this work, a high-order accurate reconstructed discontinuous Galerkin (rDG) method is developed for solving two-dimensional hydrodynamic problems in cell-centered updated Lagrangian formulation. This method is the Lagrangian limit of the unsplit rDG-ALE formulation, and is obtained by assuming the equality of the grid velocity to the fluid velocity only at cell boundaries. The conservative variables and the Taylor basis defined on the time-dependent moving mesh, provide the piece-wise polynomial expansion in the updated Lagrangian formulation. A multi-directional nodal Riemann solver is implemented for computing the grid velocity at the vertices and the numerical flux at the cell boundaries. A characteristic limiting procedure is extended from the primitive variable version to the conservative variable version, and its performance is compared with the limiter on physical variables. A number of benchmark test cases are conducted to assess the accuracy, robustness, and non-oscillatory property of the DG(P0), DG(P1) and rDG(P1P2) methods. The numerical experiments demonstrate that the developed rDG method is able to attain the designed order of accuracy and the characteristic limiting procedure outperforms the limiter on physical variables in terms of the monotonicity and symmetry preservation for shock problems.

42 ENGINEERING↗
DOE OSTI2021

Second-Order Invariant Domain Preserving ALE Approximation of Euler Equations

Abstract An invariant domain preserving arbitrary Lagrangian-Eulerian method for solving non-linear hyperbolic systems is developed. The numerical scheme is explicit in time and the approximation in space is done with continuous finite elements. The method is made invariant domain preserving for the Euler equations using convex limiting and is tested on various benchmarks.

Guermond, Jean-Luc↗
DOE OSTI2026

Global Explainability of A Deep Abstaining Classifier for Cancer Pathology Reports

We present a global explainability method to characterize sources of errors in a real-world multitask deep abstaining classifier (DAC), in the context of cancer histology prediction. Our multitask classifier, currently deployed for automated annotation of cancer pathology reports from NCI-SEER registries, was trained and evaluated on 1.04 million hand-annotated samples and makes simultaneous predictions of cancer site, subsite, histology, laterality, and behavior for each report. The DAC framework enables the model to abstain on ambiguous reports and confusing classes to achieve the target accuracy on the retained (non-abstained) samples, but at the cost of decreased coverage. Requiring 97% accuracy on the histology task caused our model to retain only 22% of all samples, mostly the less ambiguous and common classes. Local explainability with the GradInp technique provided a computationally efficient way of obtaining contextual reasoning for hundreds of thousands of individual predictions. Our method, involving dimensionality reduction of approximately 13000 aggregated local explanations (ALE), offers a tractable path to true global explainability. It enabled identification of sources of errors in histology classification, globally, as hierarchical complexity among classes, label noise, insufficient information, and conflicting evidence. This suggests several strategies for iterative improvement of our DAC, including well-designed exclusion criteria, focused annotation, and reduced penalties for errors involving hierarchically related classes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

A cell-centered AMR-ALE framework for 3D multi-material hydrodynamics. Part II: linesweep ALE rezoning for nonconformal block-structured AMR meshes

The simulation of flows presenting contact discontinuities, vorticity, and large variations in spatial scales can be performed in a framework coupling Arbitrary Lagrangian Eulerian (ALE) algorithms and Adaptive Mesh Refinement (AMR). This coupling requires adaptation of ALE rezoning techniques to meshes containing nonconformal nodes arising from both the AMR topology and the junction of mesh blocks. Here, in this paper, we present an ALE rezoning strategy that is compatible with such meshes, and that can also act as a disentangling algorithm. Emphasis is put on an algorithm that respects intrinsic Lagrangian mesh properties in order to preserve accuracy around discontinuities. To that end, we adapt the weighted linesweep algorithm to nonconformal block-structured AMR meshes. Then, we present control parameters introduced in the method for it to be applicable in practical situations. Notably, the method is coupled to a specific metric optimization in order to palliate some shortcomings of the linesweep method. Finally, numerical test cases are presented that feature the capabilities of the ALE-AMR algorithm for flows that present discontinuities, vorticity, and a variety of scales. Notably, we show that our ALE-AMR algorithm gives results at least similar to Euler-AMR, but provides better accuracy in cases where discontinuities are involved, thanks to a method that respects the Lagrangian features of the mesh. Additionally, it enables Euler-AMR-like computations on domains with temporally varying domain boundaries.

Adaptive mesh refinement↗
DOE OSTI2024

Atomic Precision Processing of Two-Dimensional Materials for Next-Generation Microelectronics

The growth of the information era economy is driving the pursuit of advanced materials for microelectronics, spurred by exploration into “Beyond CMOS” and “More than Moore” paradigms. Atomically thin 2D materials, such as transition metal dichalcogenides (TMDCs), show great potential for next-generation microelectronics due to their properties and defect engineering capabilities. This perspective delves into atomic precision processing (APP) techniques like atomic layer deposition (ALD), epitaxy, atomic layer etching (ALE), and atomic precision advanced manufacturing (APAM) for the fabrication and modification of 2D materials, essential for future semiconductor devices. Additive APP methods like ALD and epitaxy provide precise control over composition, crystallinity, and thickness at the atomic scale, facilitating high-performance device integration. Subtractive APP techniques, such as ALE, focus on atomic-scale etching control for 2D material functionality and manufacturing. In APAM, modification techniques aim at atomic-scale defect control, offering tailored device functions and improved performance. Achieving optimal performance and energy efficiency in 2D material-based microelectronics requires a comprehensive approach encompassing fundamental understanding, process modeling, and high-throughput metrology. Finally, the outlook for APP in 2D materials is promising, with ongoing developments poised to impact manufacturing and fundamental materials science. Integration with advanced metrology and codesign frameworks will accelerate the realization of next-generation microelectronics enabled by 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Correlation of Early-Stage Growth Process Conditions with Dislocation Evolution in MOCVD-Based GaP/Si Heteroepitaxy

To identify the complex relationships between early-stage growth processes and the resultant defect microstructure in GaP/Si heteroepitaxy, a holistic study of several key metal-organic chemical vapor deposition (MOCVD) parameters was conducted, focusing on Si surface preparation and GaP atomic layer epitaxy (ALE) based nucleation processes. Here, crystalline defects related to the lattice mismatch and/or interfacial heterovalency, namely misfit dislocations (MD), threading dislocations (TD), and stacking fault pyramids (SFP), were quantitatively characterized via electron channeling contrast imaging (ECCI) and correlated against the different process variations. Choice of Si surface preparation method between the two examined (dilute SiH4 annealing versus Si2H6 based homoepitaxy) had little impact on resultant GaP film morphology and defect content, whereas differing GaP ALE nucleation conditions produced much more substantial changes. In particular, the initial precursor species (tert-butylphosphine versus triethygallium) and ALE cycle purge times both yielded significant influence over threading dislocation densities (TDD) in thin (100 nm), post-critical thickness GaP/Si films, with TDD spanning two orders of magnitude, from 6.7×10 7 cm -2 to 7.1×10 5 cm -2 , depending on the specific process conditions employed. SFP densities were also found to follow a similar trend, ranging from 2.0×10 7 cm -2 to 1.8×10 5 cm -2 , but with no apparent causal relationship between SFP density and TDD. To help explain the dramatic differences observed, detailed, large-area MD network characterization was used to provide statistically-relevant quantitative analyses of the critical dislocation dynamics (introduction rates and glide velocities) associated with the different process variants. These extracted values are then correlated against the ALE process variants to provide insight into the potential mechanistic roles of the different growth processes.

36 MATERIALS SCIENCE↗