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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Evaluation of RMI Ejecta Sourcing from Reconstructed Interfaces in 2D FLAG Flyer-Plate Simulations

This study investigates the performance of RMI ejecta sourcing from a reconstructed interface in two-dimensional FLAG ejecta flyer-plate simulations. Enabling the RMI ejecta model to operate on reconstructed interfaces has been a longstanding challenge in FLAG, limiting its applicability to experiments in which interface reconstruction is not required. Addressing this limitation is therefore an important step toward expanding the model’s predictive capability. The first phase of this effort focused on identifying a flyer-plate/target configuration that produces large ejecta clouds from two distinct shocks using the standard RMI ejecta model. A series of simulations examined the effects of flyer composition, layer thickness, and mesh resolution on shock structure and ejecta formation. VISAR traces were used to evaluate shock timing and identify configurations that produced a clear double-shock response. A copper middle-layer flyer with a doubled tin layer yielded the most favorable shock characteristics and was selected as the baseline configuration. After confirming this configuration performed as expected when running a reference FLAG version, it became the basis for three simulations: (1) a standard two-dimensional ejecta flyer-plate calculation using a reference FLAG version, (2) the same calculation with the reconstructed interface option enabled, and (3) a calculation employing ALE strategies to force the ejecta model to operate on the reconstructed interface. While the baseline simulation produced the expected ejecta response, the reconstructed interface approach did not result in measurable ejecta, indicating that this capability remains under development. These results highlight both the progress made and the remaining challenges in extending the RMI ejecta model to reconstructed interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Non-Diffusive Volume Advection with A High Order Interface Reconstruction Method

We show that non-diffusive volume advection in two-dimensions is achieved with several benchmark problems using a newly developed high-order volume of fluids (VOF) interface reconstruction method. (1) A new VOF interface reconstruction method using circular/corner facets (linear facets are a degenerate case of arcs). We create a circular interface facet in each mixed zone by matching neighbor volume with a hybrid Newton’s-bisection method and the local solution is final. In the general case, the new VOF interface reconstruction has 3rd order accuracy and can be easily made seamless. The new method addresses intrinsic issues with Young’s method such as gaps between interface facets in the case of a curved interface, and inability to define curvature nor identify corners. (2) A non-diffusive volume advection scheme. In an ALE advection step, a well-defined interface can be carried over through a Lagrange step and used to compute volume distribution into a relaxed mesh. Then, an interface reconstruction step is performed to redefine the interface in the relaxed mesh. We must point out that the interface carried over is also a solution of interface reconstruction because all the volume fractions in the relaxed mesh are naturally matched. We provide an interface tracking method compatible with our reconstruction scheme, where it is granted to use the prior info as an initial guess to capture sub-mesh resolution features. As a result, we are able to treat multiple facets inside a single mixed cell and obtain highly accurate, non-diffusive solution for advection problems with rather coarse meshes. We show our solutions for two-dimensional incompressible flows with two materials with a) the X + O diagonal translation; b) the Zalesak rotational test; and c) the single vortex spiral test.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Moments-based interface reconstruction, remap and advection

Here, we present a new moment-of-fluid (MOF 2 ) interface reconstruction method. It uses the zeroth, first, and second moments of the fragment of material inside a cell of the mesh to reconstruct a convex material polygon or a union of convex polygons that approximate the respective material fragment. The new method requires information about the material moments only for the cell under consideration. The MOF 2 method allows to exactly reproduce several convex shapes: corners, filaments, and some concave shapes: cell-complements to corners and filaments. Interface reconstruction is formulated as a local (for each cell), non-linear, equality constrained optimization problem, which does not require additional communication and allows for an efficient parallel implementation. We present an extensive set of test problems, both for interface reconstruction on a single cell, and for reconstruction of a variety of shapes on a variety of meshes. We describe how to perform two-material advection using the MOF 2 method and present the results for the classical advection tests. We also show the examples of material interface remapping needed in the framework of multi-material arbitrary Lagrangian-Eulerian methods, and give a brief description of a procedure that can be used to update the material moments on the Lagrangian stage of those methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

A paraboloid fitting technique for calculating curvature from piecewise-linear interface reconstructions on 3D unstructured meshes

In this work, we present a novel method for calculating interface curvature on 3D unstructured meshes from piecewise-linear interface reconstructions typically generated in the volume of fluid method. Interface curvature is a necessary quantity to calculate in order to model surface tension driven flow. Curvature needs only to be computed in cells containing an interface. The approach requires a stencil containing only neighbors sharing a node with a target cell, and calculates curvature from a least-squares paraboloid fit to the interface reconstructions. This involves solving a 6 × 6 symmetric linear system in each mixed cell. We present verification tests where we calculate the curvature of a sphere, an ellipsoid, and a sinusoid in a 3D domain on regular Cartesian meshes, distorted hex meshes, and tetrahedral meshes. Lastly, for both regular and unstructured meshes, we find in all cases the paraboloid fitting method for curvature to converge between first and second order with grid refinement.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

An adaptive moments-based interface reconstruction using intersection of the cell with one half-plane, two half-planes and a circle

We present a new adaptive moment-of-fluid (A-MOF) interface reconstruction method. It uses the zeroth, first, and second moments of the fragment of material inside a cell of the mesh to construct a shape that approximates the respective material fragment. The new method requires information about the material moments only for the cell under consideration. The adaptive method chooses between shapes obtained by the intersection of the cell with one half-plane, two half-planes, or a circle. The A-MOF method allows to exactly reproduce several convex shapes: corners, filaments, and their concave cell-complements; as well as pieces of the circles and its cell-compliments. Interface reconstruction is formulated as a local (for each cell), non-linear, equality constrained optimization problem, which does not require additional communication and allows for an efficient parallel implementation. In conclusion, we present an extensive set of test problems, both for interface reconstruction on a single cell, and for reconstruction of a variety of shapes on the entire mesh.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Multi-plane moment-of-fluid interface reconstruction in 3D

Moment-of-fluid (MOF) methods for interface reconstruction approximate the region occupied by material in each mesh element only through reference to its geometric moments. Here, we present a 3D MOF method that represents the material (POM) in each cell as the convex intersection of the cell and multiple half-spaces, each selected to minimize the least-squares error between computed moments of the approximated material and provided reference moments. This optimization problem is highly non-linear and non-convex, making the numerical result very sensitive to the initial guess. To create an effective initial guess in each cell, we construct an ellipsoid from 0th–2nd order reference moments such that its shape corresponds with that of the POM. Within this ellipsoid we inscribe a polyhedron, and initialize the minimization problem with the half-spaces defined by each of its faces. The inscribed polyhedron has minimally 4 faces, and using up to 3rd order moments permits optimization over up to 20 unknown values. We therefore define MOF methods that utilize 4, 5, or 6 half-spaces, correspondingly initialized with the faces of a single inscribed tetrahedron, triangular prism, or hexahedron. Stability of the non-linear optimization is further improved with a prepossessing step that normalizes the reference moments according to the axes of the reference ellipsoid. Using this approach, the non-linear least-squares solver reliably converges to a near-global minimum from a single initial guess. We demonstrate accuracy and robustness using single-cell and multi-cell examples over a wide spectrum of geometry. In particular, we demonstrate our ability to exactly reproduce several important and complex features defined by up to four half-spaces, such as corners, filaments, filament tips, and embedded material in the cell.

3D interface reconstruction↗
DOE OSTI2016

Nested Dissection Interface Reconstruction in Pececillo

A nested dissection method for interface reconstruction in a volume tracking framework has been implemented in Pececillo. This method provides a significant improvement over the traditional onion-skin method, which does not appropriately handle T-shaped multimaterial intersections and dynamic contact lines present in additive manufacturing simulations. The resulting implementation lays the groundwork for further re- search in numerical contact angle estimates.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Nested Dissection Interface Reconstruction in Pececillo

A nested dissection method for interface reconstruction in a volume tracking framework has been implemented in Pececillo, a mini-app for Truchas, which is the ASC code for casting and additive manufacturing. This method provides a significant improvement over the traditional onion-skin method, which does not appropriately handle T-shaped multimaterial intersections and dynamic contact lines present in additive manufacturing simulations. The resulting implementation lays the groundwork for further research in contact angle estimates and surface tension calculations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Controlling Magnetization Vector Depth Profiles of La 0.7 Sr 0.3 CoO 3 /La 0.7 Sr 0.3 MnO 3 Exchange Spring Bilayers via Interface Reconstruction

The La 0.7 Sr 0.3 CoO 3–δ /La 0.7 Sr 0.3 MnO 3–δ (LSCO/LSMO) bilayer system is an ideal perovskite oxide platform for investigating interface reconstruction and its effect on their magnetic properties. Previous studies have shown that LSCO can separate into magnetic sublayers, which possess distinct trends as the total LSCO thickness increases. Here, we used polarized neutron reflectometry to quantify changes in the magnetic and chemical depth profiles, and it confirms the formation of ~12 Å-thick interfacial LSCO and LSMO layers, characterized by a decreased nuclear scattering length density compared to the bulk of the layers. This decrease is attributed to the combined effects of oxygen vacancy formation and interfacial charge transfer, which lead to magnetically active Co 2+ ions with ionic radii larger than the Co 3+ /Co 4+ ions typically found in bulk LSCO or single-layer films. The interfacial magnetization values, as well as Co 2+ ion and oxygen vacancy concentrations, depend strongly on the LSCO layer thickness. These results highlight the sensitive interplay of the cation valence states, oxygen vacancy concentration, and magnetization at interfaces in perovskite oxide multilayers, demonstrating the potential to tune their functional properties via careful design of their structure.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Moments-based interface reconstruction, remap and advection

We present a new moment-of-fluid (MOF 2 ) interface reconstruction method. It uses the zeroth, first, and second moments of the fragment of material inside a cell of the mesh to reconstruct a convex material polygon or a union of convex polygons that approximate the respective material fragment. The new method requires information about the material moments only for the cell under consideration. Furthermore, the MOF 2 method allows to exactly reproduce several convex shapes: corners, filaments, and some concave shapes: cell-complements to corners and filaments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

An interface reconstruction method based on an analytical formula for 3D arbitrary convex cells

In this study, we are interested in an interface reconstruction method for 3D arbitrary convex cells that could be used in multi-material flow simulations for instance. We assume that the interface is represented by a plane whose normal vector is known and we focus on the volume-matching step that consists in finding the plane constant so that it splits the cell according to a given volume fraction. We follow the same approach as in the recent authors' publication for 2D arbitrary convex cells in planar and axisymmetrical geometries, namely we derive an analytical formula for the volume of the specific prismatoids obtained when decomposing the cell using the planes that are parallel to the interface and passing through all the cell nodes. This formula is used to bracket the interface plane constant such that the volume-matching problem is rewritten in a single prismatoid in which the same formula is used to find the final solution. Finally, the proposed method is tested against an important number of reproducible configurations and shown to be at least five times faster.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Moment of Fluid Interface Reconstruction with Filaments [Slides]

A moving system made up of multiple fluids (e.g. air and water) may be defined by an evolving interface with a changing topology. MOF uses a piecewise linear interface reconstruction to numerically model deforming boundaries. Given a volume fraction V and reference centroid x for a material in cell Ω, we seek to find an interface Γ that exactly captures V and minimizes error in x. This differs from Volume of Fluid methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Interface Reconstruction from Ruddlesden–Popper Structures Impacts Stability in Lead Halide Perovskite Solar Cells

The impact of the bulky-cation-modified interfaces on halide perovskite solar cell stability is underexplored. Here, in this work, the thermal instability of the bulky-cation interface layers used in the state-of-the-art solar cells is demonstrated. X-ray photoelectron spectroscopy and synchrotron-based grazing-incidence X-ray scattering measurements reveal significant changes in the chemical composition and structure at the surface of these films that occur under thermal stress. The changes impact charge-carrier dynamics and device operation, as shown in transient photoluminescence, excitation correlation spectroscopy, and solar cells. The type of cation used for surface treatment affects the extent of these changes, where long carbon chains provide more stable interfaces. These results highlight that prolonged annealing of the treated interfaces is critical to enable reliable reporting of performances and to drive the selection of different bulky cations.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Interface reconstruction with emerging charge ordering in hexagonal manganite

Multiferroic materials, which simultaneously have multiple orderings, hold promise for use in the next generation of memory devices. We report a novel self-assembled MnO double layer forming at the interface between a multiferroic YMnO 3 film and a c-Al 2 O 3 substrate. The crystal structures and the valence states of this MnO double layer were studied by atomically resolved scanning transmission electron microscopy and spectroscopy, as well as density functional theory (DFT) calculations. A new type of charge ordering has been identified within this MnO layer, which also contributes to a polarization along the [001] direction. DFT calculations further establish the occurrence of multiple couplings between charge and lattice in this novel double layer, in addition to the polarization in nearby YMnO 3 single layer. The interface reconstruction reported here creates a new playground for emergent physics, such as giant ferroelectricity and strong magnetoelectric coupling, in manganite systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

An arbitrarily high-order three-dimensional Cartesian-grid method for reconstructing interfaces from volume fraction fields

Here Tthis work describes a newly developed, arbitrarily high-order Cartesian-grid method for reconstructing material interfaces from a volume fraction field. The method begins by identifying all of the grid cells in the volume fraction field that are intersected by the interface and need to be approximated by the reconstruction scheme. Finite-differences are used to calculate the gradient of the volume fraction field and provide an estimate of the surface normal in all of the interfacial grid cells. Groups of connected grid cells are then identified which all have the same dominant component of the normal vector. This grouping by orientation determines the proper dependent variable to use in the surface reconstruction (e.g. for a 2D curve, this step determines if the surface will be approximated by a function of x or y). A cumulative integral over the surface is constructed and fit using b-splines for two-dimensional problems or tensor-product b-splines for three-dimensional problems. This construction allows for the interface to be recovered through application of the second fundamental theorem of calculus. Fitting the cumulative integral with $\mathscr{N}$ th-order b-splines (or tensor-product b-splines) yields an ($\mathscr{N}$-1) th-order convergence rate of the interface shape. Differentiation of the b-spline interface function(s) allows for the high-order approximation of the normal vector and curvature to be obtained directly anywhere along b-spline. Together, the proposed reconstruction technique can achieve arbitrarily high mesh convergence rates. Validation tests are presented with mesh convergence rates ranging from fourth- to tenth-order.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Sharp front tracking with geometric interface reconstruction

Here, this paper presents a novel sharp front-tracking method designed to address limitations in classical front-tracking approaches, specifically their reliance on smooth interpolation kernels and extended stencils for coupling the front and fluid mesh. In contrast, the proposed method employs exclusively sharp, localized interpolation and spreading kernels, restricting the coupling to the interfacial fluid cells–those containing the interface/front. This localized coupling is achieved by integrating a divergence-preserving velocity interpolation method with a piecewise parabolic interface calculation (PPIC) and a polyhedron intersection algorithm to compute the indicator function and local interface curvature. Surface tension is computed using the Continuum Surface Force (CSF) method, maintaining consistency with the sharp representation. Additionally, we propose an efficient local roughness smoothing implementation to account for surface mesh undulations, which is easily applicable to any triangulated surface mesh. Building on our previous work, the primary innovation of this study lies in the localization of the coupling for both the indicator function and surface tension calculations. By reducing the interface thickness on the fluid mesh to a single cell, as opposed to the 4–5 cell spans typical in classical methods, the proposed sharp front-tracking method achieves a highly localized and accurate representation of the interface. This sharper representation mitigates parasitic currents and improves force balancing, making it particularly suitable for scenarios where the interface plays a critical role, such as microfluidics, fluid-fluid interactions, and fluid-structure interactions. The proposed method is comprehensively validated and tested on canonical interfacial flow problems, including stationary and translating Laplace equilibria, oscillating droplets, and rising bubbles. The presented results demonstrate that the sharp front-tracking method significantly outperforms the classical approach in terms of accuracy, stability, and computational efficiency. Notably, parasitic currents are reduced by approximately two orders of magnitude and stable results are obtained for parameter ranges where classical front tracking fails to converge.

42 ENGINEERING↗
DOE OSTI2011

Influence of interface reconstruction on the formation and superconductive properties of metastable Pb-Ga alloy films

We show that the growth, composition, and superconductive properties of ultrathin $\textnormal{Pb}_{1-x}\textnormal{Ga}_x$ alloy films depend strongly on the atomic structure of the substrate interface. Whereas alloy films on the Si(111)-($7\times7$) surface grow in multilayers, reminiscent of the quantum growth phenomenon observed in pure Pb layers, alloy films on the Si(111)-$(\sqrt3 \times \sqrt3)R30^\circ$-Pb and Si(111)-$(\sqrt3 \times \sqrt3)R30^\circ$-Ga interfaces gradually switch to classical layer-by-layer growth. The ($7\times7$) interface is unique in that it enables formation of atomically smooth alloy films containing up to 6\% of Ga, which is far beyond the solid solubility limit. In contrast, the ($\sqrt3 \times \sqrt3$) interfaces promote phase separation. The contrasting influences of these interfaces are also reflected by their superconductive properties, most notably by the differences in the critical current density, exceeding more than one order of magnitude.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Interface reconstruction in the Ga{sub 2}Se{sub 3}/GaAs(100) and In{sub 2}Se{sub 3}/InAs(100) nanoheterostructures

The surface of GaAs(100) and InAs(100) substrates thermally treated in selenium vapor has been investigated by transmission electron microscopy (TEM) and reflection high-energy electron diffraction. Transmission electron microscopy and high-energy electron diffraction data on these heterostructures confirms the epitaxial pseudomorphic growth of the gallium selenide Ga{sub 2}Se{sub 3}(100) and indium selenide In{sub 2}Se{sub 3}(100) phases with ordered stoichiometric cation vacancies. A model of the atomic structure of the Ga{sub 2}Se{sub 3}(100) and In{sub 2}Se{sub 3}(100) surfaces is proposed, and the 2 Multiplication-Sign 2 reconstruction of the GaAs(100) and InAs(100) surfaces after treatment in selenium vapor is discussed within this model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗