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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Green's function fast multipole method for continuum mechanics (SM-FMM)

Solid Mechanics Fast Multipole Method based on elastic Green's function and accelerated using FFTs The code calculates the mechanical fields (stress and strain) for a heterogeneous elasto-plastic material unit cell under quasi-static conditions (no dynamic effects). The fields are calculated using a Green's function method, where the strain field is given by a discrete convolution of Green's operator with an auxiliary stress field. The convolution is calculated using the fast multipole method.

Zecevic, Miroslav↗
DOE OSTI2024

A FFT-based mesoscale continuum dislocation mechanics with defect energy: Applications to composites and polycrystals

A crystal plasticity elastoviscoplastic FFT (fast Fourier transform) formulation with a mesoscale continuum field dislocation mechanics model is presented, which incorporates a defect energy density that depends on GND densities and an associated material length scale. This allows to thermodynamically derive internal length scale dependent intra-crystalline backstress and Peach–Koehler force acting on GND densities. The model considers GND density evolution through a filtered numerical spectral approach, which is coupled with stress equilibrium through the elastoviscoplastic FFT algorithm. The discrete Fourier transform (DFT) method together with finite difference (FD) schemes is applied to solve both the backstress tensor and the Fourier–Green operator. Numerical results are first reported for two-phase laminate composites with plastic single crystal channels and elastic precipitates for shear loadings. Channel size effects are simulated and analyzed on the overall and local hardening behaviors during monotonous loadings. In addition, the evolutions of GND densities and the role of their associated backstress on size effects are examined during reversible shear loading. In a second part, the role of the defect energy internal length scale on polycrystal’s hardening during tension–compression is discussed. The results are compared to those obtained using FFT-based continuum field dislocation mechanics without defect energy.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Peridynamic modeling of cementitious materials for nuclear waste management

Radioactive and hazardous waste generated from fuel processing plants, nuclear reactors, and hospitals, requires effective management strategies. Cementitious materials are widely applied for these needs, serving as structural materials, reactive barriers, or waste forms. In these applications cracking poses a significant risk to performance, driven by inconsistent shrinkage of the components and the varying strength and permeability of their interfaces. Traditional modeling approaches face challenges in representing the complex fracture behavior of cementitious materials due to the reliance on spatial derivatives and difficulties with mesh generation. Here, to overcome these limitations, we employ peridynamics, a novel continuum mechanics formulation that uses integrals to describe mechanical equilibrium, avoiding discontinuities associated with traditional methods. Through incorporation of a bi-linear softening model and quasistatics, an experimentally validated model for Portland cement concrete samples was created. Mechanical parameters, including compressive strength and elastic modulus were validated and variation due to aggregate packing was evaluated. Additionally, sensitivity analysis of the peridynamic parameters to the bulk material properties was established. The results lay the groundwork for evaluating the impact of unique conditions of cementitious waste forms that can be assessed to improve the reliability of waste management strategies.

Aggregates↗
DOE OSTI2026

Why Firn Quakes

Snow dampens sounds, but anecdotal reports concisely describe audible propagating collapse events—firnquakes—in Antarctic and Arctic snowfields. We propose combining granular and continuum mechanics to form a testable theory for conditioning, triggering, and propagation of firnquakes consistent with scarce data. A central condition for collapse events is unconsolidated firn at depth. As firn grains compact, stresses are transmitted along force chains which carry the overburden and transition into a continuous medium by pressure sintering. This granular legacy creates solid-like supports of denser layers that keep the material below unconsolidated. Dynamic amplification triggers local brittle failure of the supports, which induces a cascade of collapse propagation. Using bulk density from ice cores as proxy for stiffness, we find the flexural wave speed by collapsing supports matches the recorded firnquake velocities on the order of 100 m/s. Our theory is to be tested in firn sheets and other compacting granular materials.

Voigtländer, A. [Lawrence Berkeley National Labora↗
DOE OSTI2025

Competition between roughness and strength for scale-dependent surfaces

Rocks famously have scale-dependent strength, yet the actual dependence is notoriously hard to measure or incorporate into any theoretical framework. Natural rough surfaces present an opportunity to solve the problem. Surfaces sliding in shear evolve as protrusions collide. These asperities can deform or break, thus creating a new surface shape. In particular, natural surfaces have roughness at all scales as well as scale-dependent strength. Based on a scaling analysis, we have previously suggested that the scale-dependent aspect ratio of steady-state surfaces should be proportional to the scale-dependent shear strain at yield. If true, scale-dependent strength could easily be inferred from natural surfaces. Thus, moving beyond the scaling argument to a rigorous treatment of scale-dependent strength for multiscale rough surfaces in shear is important. However, analytic frameworks for analyzing multiscale problems are challenging, as conventional continuum mechanics typically involves a single value for a material property across scales. Here, in this work, we build on the formalism of Persson (2001) that presents a method to compute contact area for rough surfaces with a prescribed topographic spectrum using a stochastic differential equation. The Persson formalism allows for plastic yield under normal loading of otherwise elastic materials and leaves open the possibility of scale-dependent yield stress. In this study, we pursue this route to develop a theory and numerical results for the yielding of a rough, elastoplastic surface with scale-dependent yield stress. Here, we examine surfaces for which the power spectrum of the topography 𝐶 and yield stress 𝑌 follow power laws as a function of scale 𝜆, such that 𝐶∼𝜆 −𝑚 and 𝑌∼𝜆 −𝑛 , respectively. In this formal treatment of the problem, we focus on surfaces in contact and the resulting yield and do not impose shear. Numerical solutions show that the deviation from the elastic scaling solution is bounded as expected by the prior 1D heuristic scaling argument that anticipates the Hurst exponent as 1−𝑛. We also show that the plasticity is expected to erode the contacts if 𝑚 is lower than 𝑛−3, which corresponds to a Hurst exponent lower than 1−𝑛/2. This result is rigorously sound for 2D, i.e., realistic surfaces, and quantitatively different than the prior scaling argument. The theory now permits a correspondingly quantitative approach to interpreting natural surfaces.

elasticity↗
DOE OSTI2025

Mapping Spatiotemporal Solvent Velocity from Measured Concentration Gradients in a Polarized Electrolyte

The electric-field induced motion of neutral species impedes the efficacy of electrochemical devices. By combining operando X-ray transmission measurements with continuum mechanics, we have developed a methodology for determining the velocity of neutral solvent molecules under an applied field. The X-ray transmission experiments were used to determine ion concentration profiles as a function of space and time in a polymer electrolyte. The unsteady state solvent mass balance equation was solved numerically with experimental concentration profiles to map spatiotemporal solvent velocities. We compare our experimentally derived results with predictions made with concentrated solution theory. We use the cation transference number as the only adjustable parameter to match experimental measurements of both concentration and solvent velocity. Our approach may be used to determine solvent velocity with any operando technique used to measure time-dependent ion concentration profiles.

Abdo, Emily E↗
DOE OSTI2026

The high explosives & affected targets (HEAT) dataset

Artificial Intelligence (AI) surrogate models offer a computationally efficient alternative to full-physics simulations, yet no existing datasets are publicly available for training, testing, and validation of machine learning models of the dynamics of high-explosive driven shocks through multiple materials. Shock propagation through materials is a computationally challenging problem because simulations must include material-specific equations of state (EOS) along with descriptions of other physical processes such as plastic deformation, phase change, damage processes, fluid instabilities, and multi-material interactions. Shocks are typically initiated by high-velocity impacts or explosive loading. The latter case necessitates the addition of models of reactive materials to represent high-explosive (HE) detonation. Here, to address the lack of an expansive dataset for multi-material shock propagation in the AI/ML community, we present the High-Explosives and Affected Targets (HEAT) Dataset. HEAT is a physics-rich collection of two-dimensional, cylindrically symmetric, simulations generated using an Eulerian, multi-material, shock-propagation code developed at Los Alamos National Laboratory. The dataset includes two partitions: (1) the expanding shock-cylinder (CYL) simulations, Figs. 1, and (2) the Perturbed Layered Interface (PLI) simulations, Fig. 2. Entries in both partitions consist of time series of arrays of thermodynamic fields (pressure, density, and temperature), kinematic fields (position and velocity), and additional fields that depend on thermodynamic and/or kinematic fields (e.g., material stress). Materials in the CYL partition include solids (aluminium, copper, depleted uranium, stainless steel, tantalum, and a generic polymer), a liquid (water), gases (air, nitrogen), and a generic detonating material (high explosive, HE). The PLI partition spans a highly varying geometry but consists of fixed materials across entries: Copper, aluminium, stainless steel, generic polymer, and generic HE. HEAT captures critical phenomena such as momentum transfer, shock propagation, plastic deformation, and thermal effects, making HEAT a valuable benchmark for development of AI/ML emulation of multi-material shock propagation.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Stochastic fracture generation and thermo-hydro-mechanical modeling in an equivalent continuum framework for enhanced geothermal systems

Enhanced geothermal systems (EGS) involve fracturing low permeability material to establish well connectivity and then injecting and circulating fluid into the fractured subsurface for geothermal power production. Changes in fracture aperture from contraction of the cooling matrix rock may alter network connectivity and risk thermal short-circuiting. Thermo-hydro-mechanical (THM) models are a useful tool to study these processes. However, as fracture networks are complex, and data may be limited, fracture networks in THM models are often stochastically generated. Given reliance on stochastic fracture networks and THM modeling to represent the subsurface and assess productivity of EGS, increased understanding of the influence of such statistically derived fracture networks on flow and heat transport in THM models is needed. Here, a new fracture process model is developed in the reactive transport code PFLOTRAN to stochastically generate fracture families and simulate changes in fracture aperture over time due to temperature changes of the rock matrix. Sixty-four different fracture networks ranging from well to poorly-connected, are modeled in PFLOTRAN with and without mechanical processes (THM vs TH). Results indicate that for well-connected fracture networks, thermal short-circuiting is less of a concern due to the abundance of available alternative flowpaths. For poorly-connected fracture networks, inclusion of mechanical processes showed steep thermal drawdown coincident with increase in fracture aperture along developing colder flowpaths, demonstrating the risk of thermal short-circuiting. Simulations with additional, larger fractures engineered to establish connectivity in a poorly-fractured subsurface, indicate that while stochastic variation of fracture orientation of the background network had limited influence, such variation in the engineered fractures significantly affected flow and heat transport.

Discrete fracture networks (DFN)↗
DOE OSTI2024

Full-field quantitative visualization of shock-driven pore collapse and failure modes in PMMA

The dynamic collapse of pores under shock loading is thought to be directly related to hot spot generation and material failure, which is critical to the performance of porous energetic and structural materials. However, the shock compression response of porous materials at the local, individual pore scale is not well understood. This study examines, quantitatively, the collapse phenomenon of a single spherical void in PMMA at shock stresses ranging from 0.4 to 1.0 GPa. Using a newly developed internal digital image correlation technique in conjunction with plate impact experiments, full-field quantitative deformation measurements are conducted in the material surrounding the collapsing pore for the first time. The experimental results reveal two failure mode transitions as shock stress is increased: (i) the first in situ evidence of shear localization via adiabatic shear banding and (ii) dynamic fracture initiation at the pore surface. Numerical simulations using thermo-viscoplastic dynamic finite element analysis provide insights into the formation of adiabatic shear bands (ASBs) and stresses at which failure mode transitions occur. Further numerical and theoretical modeling indicates the dynamic fracture to occur along the weakened material inside an adiabatic shear band. Finally, analysis of the evolution of pore asymmetry and models for ASB spacing elucidate the mechanisms for the shear band initiation sites, and elastostatic theory explains the experimentally observed ASB and fracture paths based on the directions of maximum shear.

42 ENGINEERING↗
DOE OSTI2025

Comparison of interlaminar damage modeling strategies for hybrid composite/aluminum laminates subjected to low-velocity impact

Low-velocity impact of hybrid metal-composite structures was investigated experimentally and computationally. Composite laminates consisting of 2D woven glass fiber reinforced polymer (GFRP) and carbon fiber reinforced polymer (CFRP) were joined with a 6061-T6 aluminum plate using an epoxy adhesive. Two variations of the structure were studied; one consisting of all plies oriented at 0° and one consisting of all plies oriented at 45°. A drop tower was used to impact structures at a range of energies, including energies above and below the threshold at which the aluminum layer was perforated. Numerical simulations were implemented using Sierra/SM, an in-house transient dynamics finite element code developed at Sandia National Laboratories. A Hosford plasticity model was used to describe the response of the aluminum layer. A newly implemented orthotropic continuum damage mechanics (CDM) constitutive model was used to represent the composite laminate. This 3D-CDM model was compared to a cohesive zone model (2D-CDM/CZM) to investigate efficacy of aluminum perforation energy prediction, delamination prediction, and computational cost. Accuracy of each model was evaluated using the experimental results. Each showed good agreement with the tests for both the force and velocity histories, as well as the observed damage mechanisms. The 2D-CDM/CZM model was marginally more accurate in capturing both the composite and aluminum behavior — this model averaged error percentages of -11.2% and 10.8% for residual velocity and peak force, respectively. Meanwhile, the 3D-CDM model predictions yielded average error percentages of -35.5% (velocity) and 22.6% (force). However, the 3D-CDM model generally resulted in a decreased computational cost; the average run time was 14% shorter than the 2D-CDM/CZM model and 3x as many timesteps per hour were computed using the same computational resources. In conclusion, new experimental data on the impact and perforation resistance of metal-composite laminates is presented in addition to numerical predictions of the impact behavior.

Carbon fiber↗
DOE OSTI2025

Continuum shock mixture models for Ni+Al multilayers: Individual layers and bulk equations of state

Continuum shock mixture models are reviewed and applied to determine the equations of state for five different compositions of Ni x Al y ⁠, as well as bulk Ni+Al reactive multilayers, by combining the fundamental property data for elemental nickel and aluminum. From the literature, we down-select and evaluate two analytical models for the mixture Hugoniot, i.e., the well-known method of kinetic energy averaging (KEA) and a recent model proposed by Jordan and Baer [J. Appl. Phys. 111, 083516 (2012)]. Fundamentally, the former method assumes pressure equilibrium, whereas the latter assumes a common particle velocity and mixture sound speed from compressible two-phase cavitating flows. Additionally, we construct thermodynamically complete equations of state by fitting Einstein oscillator series models for the specific heat at constant volume. Finally, the solid solution approximation is invoked for intermetallic compositions, which are not strictly physical mixtures. Overall, the KEA model provides a better fit to the available Ni x Al y and Ni+Al multilayer shock compression data; however, there are combinations of material properties where the performance of these two models is thought to be reversed. Moreover, the results of this work include the first analytical solution of Jordan–Baer that does not require numerical root finding, as well as proposed modifications to the Einstein oscillator series to incorporate some effects of local pressure–temperature equilibrium and reaction–diffusion. Future work is planned that will use these equations of state in mesoscale simulations to study shock-induced reaction in Ni+Al multilayers, and the intended application is illustrated with a brief 2D hydrocode example.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Multipoint Correlations in Poisson Media

Multipoint correlations in randomly heterogeneous composite media are determined by the probability that a set of points belong to specific phases. They determine a wide range of macroscopic transport properties such as conductivity, dielectric constant, diffusion coefficient, and transmittance. The Poisson model—a random tesselation of space by hyperplanes—provides realistic descriptions of heterogeneous media in, e.g., radiation-transport applications; yet, until now, it has lacked closed-form expressions for its multipoint correlations. We resolve this problem by presenting an exact solution for the multipoint correlations in the Poisson model. By comparing it to Monte Carlo simulations of four-point correlations in three dimensions, we demonstrate the accuracy of our solution. In conclusion, we visualize the multipoint correlations and discuss their features.

Amorphous materials↗
DOE OSTI2024

Numerical modeling and experimental validation of low velocity impact of woven GFRP/CFRP composites

Low-velocity impact of 2D woven glass fiber reinforced polymer (GFRP) and carbon fiber reinforced polymer (CFRP) composite laminates was studied experimentally and numerically. Hybrid laminates containing blocked layers of GFRP/CFRP/GFRP with all plies oriented at 0° were investigated. Relatively high impact energies were used to obtain full perforation of the laminate in a low-velocity impact setup. Numerical simulations were carried out using the in-house transient dynamics finite element code, Sierra/SM, developed at Sandia National Laboratories. A three-dimensional continuum damage model was used to describe the response of a woven composite ply. Two methods for handling delamination were considered and compared: (1) cohesive zone modeling and (2) continuum damage mechanics. The reduced model size achieved by omission of the cohesive zone elements produced acceptable results at reduced computational cost. Further, the comparison between different modeling techniques can be used to inform modeling decisions relevant to low velocity impact scenarios. The modeling was validated by comparing with the experimental results and showed good agreement in terms of predicted damage mechanisms and impactor velocity and force histories.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Selective mass scaling for single-layer thick shell elements in DYNA3D

Hexahedral elements can be adapted to model thin and moderately thick structures by neglecting the coupling of through-thickness stress, resulting in a fully three-dimensional, but simplified, state of stress. These specialized elements, often referred to as “thick” or “solid” shells, are generally employed to model thin-walled structures using continuum mechanics-based material models. In explicit dynamics simulations, where computational speed is important, these elements are integrated with a single quadrature point and a set of anti-hourglassing (stabilizing) forces. Thick shells, by definition, have a thickness dimension smaller than their in-plane dimensions, and this small thickness often determines the stable time step size in simulations, despite the mechanics being approximated. To alleviate this limitation while retaining the relevant dynamics of thin-walled structures, selective mass scaling (SMS), or selective mass “augmentation,” has been proposed in the literature. In this technical report, we explore the application of SMS to single-layer thick shells in the simulation software DYNA3D.

42 ENGINEERING↗
DOE OSTI2026

Size dependent lattice pseudosymmetry for frustrated decahedral nanoparticles

Geometric frustration—where geometry prevents simultaneous satisfaction of local interactions—generates pseudosymmetry and emergent behaviors across physical and biological systems. At the nanoscale, pseudosymmetric features in crystalline materials manifest as local strain and distortion, but how they depend on particle size and control structural stability remains unclear. Here, we report the first study of a size-dependent crossover in pseudosymmetry in multi-twinned gold nanoparticles (NPs), combining four-dimensional scanning transmission electron microscopy with nanoscale strain mapping grounded in continuum solid mechanics. Analysis of more than 20 decahedral NPs (20–55 nm) reveals pronounced heterogeneity in multiple modes of in-plane strain and displacement field in small NPs as five tetrahedral grains close the geometric gap, without extended defects. With increasing particle size, strain fields homogenize across grains and local phases shift from predominantly low-symmetry body-centered tetragonal motifs at small sizes to face-centered cubic character approaching the bulk limit. We identify a crossover particle size of ~35 nm, well below bulk, correlating with a transition from modified-Wulff shapes to pentagonal bipyramids, consistent with finite element predictions. This quantitative framework for mapping size-dependent strain and pseudosymmetry enables precise design and control of functional crystalline solids and phase transformation for catalysis, photonics, electronics, and energy storage.

Lin, Oliver [University of Illinois at Urbana-Cham↗
DOE OSTI2025

A review of thermo-hydro-mechanical modeling of coupled processes in fractured rock: From continuum to discontinuum perspective

Coupled thermo-hydro-mechanical (THM) processes in fractured rock are playing a crucial role in geoscience and geoengineering applications. Diverse and conceptually distinct approaches have emerged over the past decades in both continuum and discontinuum perspectives leading to significant progress in their comprehending and modeling. This review paper offers an integrated perspective on existing modeling methodologies providing guidance for model selection based on the initial and boundary conditions. By comparing various models, one can better assess the uncertainties in predictions, particularly those related to the conceptual models. The review explores how these methodologies have significantly enhanced the fundamental understanding of how fractures respond to fluid injection and production, and improved predictive capabilities pertaining to coupled processes within fractured systems. It emphasizes the importance of utilizing advanced computational technologies and thoroughly considering fundamental theories and principles established through past experimental evidence and practical experience. The selection and calibration of model parameters should be based on typical ranges and applied to the specific conditions of applications. The challenges arising from inherent heterogeneity and uncertainties, nonlinear THM coupled processes, scale dependence, and computational limitations in representing field scale fractures are discussed. Realizing potential advances on computational capacity calls for methodical conceptualization, mathematical modeling, selection of numerical solution strategies, implementation, and calibration to foster simulation outcomes that intricately reflect the nuanced complexities of geological phenomena. Future research efforts should focus on innovative approaches to tackle the hurdles and advance the state-of-the-art in this critical field of study.

Coupling scheme↗