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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 OSTI2026

Elucidating Lithium Transport Mechanisms in Disordered LiF from Machine-Learning Molecular Dynamics Simulations

Lithium fluoride (LiF) is a ubiquitous component of solid- and cathode–electrolyte interphases, yet its functional role remains unclear under the structural and chemical heterogeneity typical of cycling batteries. Here, we systematically quantify how structural disorder, off-stoichiometry, and strain govern Li-ion transport in LiF. Using a machine-learning potential to enable extensive molecular-dynamics sampling, we compare crystalline and amorphous LiF, Li 0.95 F, and LiF 0.95 , and evaluate the impact of small homogeneous deformations. Defect-free crystalline LiF is effectively ion-blocking at 300−500 K, whereas amorphization generates free-volume–assisted percolation pathways that facilitates Li-ion diffusion. At elevated temperatures, thermodynamically driven crystallization disrupts these pathways, leading to non-Arrhenius behavior. In crystalline phases, Li deficiency activates vacancy-mediated diffusion, while in amorphous LiF, transport is governed primarily by network connectivity. Strain is found to have only a marginal effect on Li mobility in both crystalline and amorphous structures.

Batteries↗
DOE OSTI2020

Pinning dislocations in colloidal crystals with active particles that seek stacking faults

There is growing interest in functional, adaptive devices built from colloidal subunits of micron size or smaller. A colloidal material with dynamic mechanical properties could facilitate such microrobotic machines. Here we study via computer simulation how active interstitial particles in small quantities can be used to modify the bulk mechanical properties of a colloidal crystal. Passive interstitial particles are known to pin dislocations in metals, thereby increasing resistance to plastic deformation. We extend this tactic by employing anisotropic active interstitials that travel super-diffusively and bind strongly to stacking faults associated with partial dislocations. We find that: (1) interstitials that are effective at reducing plasticity compromise between strong binding to stacking faults and high mobility in the crystal bulk. (2) Reorientation of active interstitials in the crystal depends upon rotational transitions between high-symmetry crystal directions. (3) The addition of certain active interstitial shapes at concentrations as low as 60 per million host particles (0.006%) can create a shear threshold for dislocation migration. This work demonstrates how active materials in a dense matrix can locally sense their environment and lead to bulk property changes.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Analysis of Size Effects during Martensitic Transitions in Epitaxial Films and Microparticles of the Ni–Mn–Sn Alloy

Abstract—: The available literature data on the effect of the thickness of the epitaxial films and size of the crystallites in the microparticles of the Ni–Mn–Sn alloy powder on the parameters of the martensitic transitions in this alloy have been analyzed in the framework of the theory of defuse martensitic transitions (DMT), which is based on thermodynamic and kinetic ratios. The purpose of the analysis is to establish an explicit (functional) dependence of these parameters on the film thickness D and the size of nanocrystallites d in the film and microparticles. The results of the R-diffraction analysis show that internal elastic microdeformations and stresses arise in films and microparticles of the alloy powder due to the coherent coupling of the epitaxial film with a solid substrate or as a result of severe plastic deformation of the alloy during its grinding in a ball mill. The analysis shows that the local microstresses significantly affect the type of the dependence of the temperature interval (diffusity) ΔT of the transition on the size factors D or d. In the absence of microstresses, these dependences have the form ΔT ∼ 1/D{sup 2} or ΔT ∼ 1/d{sup 2}. In the presence of microstresses, the temperature transition interval depends on the size factors as ΔT ∼ 1/D or ΔT ∼ 1/d.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Sierra/SolidMechanics 4.58 User's Guide

Sierra / SolidMechanics (Sierra / SM) is a Lagrangian, three-dimensional code for finite element analysis of solids and structures. It provides capabilities for explicit dynamic, implicit quasistatic and dynamic analyses. The explicit dynamics capabilities allow for the efficient and robust solution of models with extensive contact subjected to large, suddenly applied loads. For implicit problems, Sierra / SM uses a multi-level iterative solver, which enables it to effectively solve problems with large deformations, nonlinear material behavior, and contact. Sierra / SM has a versatile library of continuum and structural elements, an d a large library of material models. The code is written for parallel computing environments enabling scalable solutions of extremely large problems for both implicit and explicit analyses. It is built on the SIERRA Framework, which facilitates coupling with other SIERRA mechanics codes . This document describes the functionality and input syntax for Sierra / SM.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A REDUCED ORDER MODELING APPROACH TO PROBABILISTIC CREEP-DAMAGE PREDICTIONS IN FINITE ELEMENT ANALYSIS

This paper introduces a computationally efficient Reduced Order Modeling (ROM) approach for the probabilistic prediction of creep-damage failure. Component-level probabilistic simulations are needed to assess the reliability and safety of high-temperature components. Full-scale probabilistic creep-damage modeling in finite element (FE) approach is computationally expensive requiring many hundreds of simulations to replicate the uncertainty of component failure. To that end, ROM is proposed to minimize the elevated computational cost while controlling the loss of accuracy. It is proposed that full-scale probabilistic simulations can be completed in 1D at a reduced cost, the extremum conditions extracted, and those conditions applied for lower-cost 2D/3D probabilistic simulations of components that capture the mean and uncertainty of failure. The probabilistic Sine-hyperbolic (Sinh) model is selected which in previous work was calibrated to alloy 304 stainless steel. The Sinh model includes probability density functions (pdfs) for test condition (stress and temperature), initial damage (i.e. microstructure), and material properties uncertainty. The Sinh model is programmed into ANSYS finite element software using the USERCREEP.F material subroutine. First, the Sinh model and FE code are subject to verification and validation to ensure the accuracy of the simulations. Numerous Monte Carlo simulations are executed in a 1D model to generate probabilistic creep deformation, damage, and rupture data. This data is analyzed and the probabilistic parameters corresponding to extreme creep response are extracted. The ROM concept is applied where only the extreme conditions are applied in the 2D probabilistic prediction of a component. The probabilistic predictions between the 1D and 2D geometry is compared to assess ROM for creep. The accuracy of the probabilistic prediction employing the ROM approach will potentially reduce the time and cost of simulating complex engineering systems. Future studies will introduce multi-stage Sinh, stochasticity, and spatial uncertainty for improved prediction.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Rationalization of anisotropic mechanical properties of Al-6061 fabricated using ultrasonic additive manufacturing

Ultrasonic additive manufacturing (UAM) is a solid-state process, which uses ultrasonic vibrations at 20 kHz along with mechanized tape layering and intermittent milling operation, to build fully functional three-dimensional parts. In the literature, UAM builds made with low power (1.5 kW) exhibited poor tensile properties in Z-direction, i.e., normal to the interfaces. This reduction in properties is often attributed to the lack of bonding at faying interfaces. The generality of this conclusion is evaluated further in 6061 aluminum alloy builds made with very high power UAM (9 kW). Tensile deformation behavior along X and Z directions were evaluated with small-scale in-situ mechanical testing equipped with high-resolution digital image correlation, as well as, multi-scale characterization of builds. Interestingly, even with complete metallurgical bonding across the interfaces without any discernable voids, poor Z-direction properties were observed. This reduction is correlated to coalescence of pre-existing shear bands at interfaces into micro voids, leading to strain localization and spontaneous failure on tensile loading.

Digital Image correlation↗
DOE OSTI2017

q-coherent states associated with the noncommutative complex plane C{sub q{sup 2}} for the Biedenharn–Macfarlane q-oscillator

The q-coherent states associated with the noncommutative complex plane C{sub q{sup 2}} for the Biedenharn–Macfarlane q-oscillator are constructed by using a q-generalization of the Glauber’s unitary displacement operator. The q-deformed counterpart of the eigenvalue equation of undeformed harmonic oscillator coherent states is obtained. Some properties of the q-coherent states are considered. It is shown that super-Poissonian statistics and saturation of the uncertainty relation occur simultaneously with the nonclassical behaviors including antibunching effects with nonnegative values less than unity and the negative values, for the second-order intensity q-correlation function in the case of q>1. Furthermore, the nonclassical sub-Poissonian statistics is demonstrated simultaneously with bunching and antibunching effects such that in some regions of the coherence parameter the uncertainty inequality is satisfied, and violated elsewhere. We show that another nonclassical effect, the so-called strong squeezing effect, is exhibited by both quadrature variances in the latter issue.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Temperature and load-ratio dependent fatigue-crack growth in the CrMnFeCoNi high-entropy alloy

Multiple-principal element alloys known as high-entropy alloys have significantly been gaining attention for the vast variety of compositions and potential combinations of properties that remain to be explored. Of these alloys, one of the earliest, the ‘Cantor alloy’ CrMnFeCoNi, demonstrates excellent damage-tolerance with tensile strengths of ~1 GPa and fracture toughness values in excess of 200 MPa√m; moreover, these mechanical properties tend to further improve at cryogenic temperatures. Yet, few studies have explored its corresponding fatigue properties. Here we expand on our previous study to examine the mechanics and mechanisms of fatigue-crack propagation in the CrMnFeCoNi alloy (~7 μm grain size), with emphasis on long-life, near-threshold fatigue behavior, specifically as a function of load ratio at temperatures between ambient and liquid-nitrogen temperatures (293 K–77 K). We discover that Δ K th fatigue thresholds are decreased with increasing positive load ratios, $\mathcal{R}$ between 0.1 and 0.7, but are increased at decreasing temperature. These effects can be attributed to the role of roughness-induced crack closure, which was estimated using compliance measurements. Evidence of deformation twinning at the crack tip during fatigue-crack advance was not apparent at ambient temperatures but seen at higher stress intensities (Δ K ~ 20 MPa√m) at 77 K by post mortem microstructural analysis for tests at $\mathcal{R}$ = 0.1 and particularly at 0.7. Overall, the fatigue behavior of this alloy was found to be superior, or at least comparable, to conventional cryogenic and TWIP steels such as 304 L or 316 L steels and Fe-Mn steels; these results coupled with the remarkable strength and fracture toughness of the Cantor alloy at low temperatures indicate significant promise for the utility of this material for applications at cryogenic environments.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A stable partitioned FSI algorithm for incompressible flow and deforming beams

An added-mass partitioned (AMP) algorithm is described for solving fluid–structure interaction (FSI) problems coupling incompressible flows with thin elastic structures undergoing finite deformations. The new AMP scheme is fully second-order accurate and stable, without sub-time-step iterations, even for very light structures when added-mass effects are strong. The fluid, governed by the incompressible Navier–Stokes equations, is solved in velocity-pressure form using a fractional-step method; large deformations are treated with a mixed Eulerian-Lagrangian approach on deforming composite grids. The motion of the thin structure is governed by a generalized Euler–Bernoulli beam model, and these equations are solved in a Lagrangian frame using two approaches, one based on finite differences and the other on finite elements. The key AMP interface condition is a generalized Robin (mixed) condition on the fluid pressure. This condition, which is derived at a continuous level, has no adjustable parameters and is applied at the discrete level to couple the partitioned domain solvers. Special treatment of the AMP condition is required to couple the finite-element beam solver with the finite-difference-based fluid solver, and two coupling approaches are described. A normal-mode stability analysis is performed for a linearized model problem involving a beam separating two fluid domains, and it is shown that the AMP scheme is stable independent of the ratio of the mass of the fluid to that of the structure. A traditional partitioned (TP) scheme using a Dirichlet–Neumann coupling for the same model problem is shown to be unconditionally unstable if the added mass of the fluid is too large. A series of benchmark problems of increasing complexity are considered to illustrate the behavior of the AMP algorithm, and to compare the behavior with that of the TP scheme. The results of all these benchmark problems verify the stability and accuracy of the AMP scheme. Results for one benchmark problem modeling blood flow in a deforming artery are also compared with corresponding results available in the literature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

An investigation on the structural stability of $\mathrm{ZIF}$-8 in water versus water-derived oxidative species in aqueous environment

We report the zeolitic-imidazolate-framework-8 (ZIF-8) is one of the extensively studied metal-organic frameworks (MOF) materials because of its unique structure. For its potential applicability in numerous fields, it becomes crucial to have detailed studies on the structural stability of ZIF-8, especially in aqueous environments. A number of studies have been conducted to investigate the breakdown process of the ZIF-8 structure in water; which is known as the hydrolysis of ZIF-8. However, those studies reported different opposing experimental observations on the role of water on the structural stability of ZIF-8, which created obscurity in understanding this phenomenon. This study explored the effects of different water-derived species on the structural stability of ZIF-8; specifically, examined the effects of only water and water with different oxidative species that may be generated by water molecules' dissociation under external energy or catalyst presence. To this effort, we experimentally probed the physical and chemical structural changes of ZIF-8 in DI water and three different solutions of hydrogen peroxides (H 2 O 2 ); taking H 2 O 2 as the source of oxidative species. To assess the changes in elemental compositions, chemical bonds, functional groups, crystal structure, and morphology, all the samples were analyzed by X-ray photoelectron spectroscopy (XPS), energy-dispersive x-ray (EDX) spectroscopy, Fourier Transform Infrared (FTIR) spectroscope, X-ray diffractometer (XRD), and scanning electron microscope (SEM). Significant structural changes in ZIF-8 occurred mainly in the presence of oxidative species in water. Notably, oxidative species' concentration exceeding 1 M heightened the deformation of the ZIF-8 structure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effect of helium bubbles on the mobility of edge dislocations in copper

Abstract Helium bubbles can form in materials upon exposure to irradiation. It is well known that the presence of helium bubbles can cause changes in the mechanical behavior of materials. To improve the lifetime of nuclear components, it is important to understand deformation mechanisms in helium-containing materials. In this work, we investigate the interactions between edge dislocations and helium bubbles in copper using molecular dynamics (MD) simulations. We focus on the effect of helium bubble pressure (equivalently, the helium-to-vacancy ratio) on the obstacle strength of helium bubbles and their interaction with dislocations. Our simulations predict significant differences in the interaction mechanisms as a function of helium bubble pressure. Specifically, bubbles with high internal pressure are found to exhibit weaker obstacle strength as compared to low-pressure bubbles of the same size due to the formation of super-jogs in the dislocation. Activation energies and rate constants extracted from the MD data confirm this transition in mechanism and enable upscaling of these phenomena to higher length-scale models.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Combined Dimensional and Topology Optimization of Interior Permanent Magnet Synchronous Machine Rotors Using a Permanent Magnet Function Interpolation Method

This paper presents a magneto-structural combined dimensional and topology optimization technique for interior permanent magnet synchronous machine (IPMSM) rotors. Dimensional changes to the permanent magnet (PM) location or size are accomplished by interpolating or projecting a smoothed Heaviside rectangular function representing the presence of PM material onto the IPMSM rotor design domain mesh. A density based Solid Isotropic with Material Penalization (SIMP) topology optimization approach is then used to vary the presence of electrical steel in mesh elements to form flux barriers around the PM. The proposed method enforces a defined shape for the PM without requiring the mesh in the design domain to be deformed. Three examples are presented to demonstrate the technique: two flat bar IPMSM and one V-shaped IPMSM.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2015

Cyclotron resonance spectroscopy of a high-mobility two-dimensional electron gas from 0.4 to 100 K at high filling factors

We have studied the cyclotron mobility of a Landau-quantized two-dimensional electron gas as a function of temperature (0.4 --100 K) at a fixed magnetic field (1.25 T) using terahertz time-domain spectroscopy in a sample with a low frequency mobility of μ dc = 3.6 x 10 6 cm 2 V -1 s -1 and a carrier concentration of ns = 2 x 10 6 cm -2 . The low temperature mobility in this sample results from both impurity scattering and acoustic deformation potential scattering, with μ$-1\atop{CR}$ ≈ (2.1 x 10 5 cm 2 V -1 s -1 ) -1 + (3.8 x 10 -8 V sK -1 cm -2 x T) -1 at low temperatures. Above 50 K, the cyclotron oscillations show a strong reduction in both the oscillation amplitude and lifetime that is dominated by the contribution due to polar optical phonons. These results suggest that electron dephasing times as long as ~ 300 ps are possible even at this high lling factor (v = 6:6) in higher mobility samples (> 10 7 cm 2 V -1 s -1 ) that have lower impurity concentrations and where the cyclotron mobility at this carrier concentration would be limited by acoustic deformation potential scattering.

Curtis, Jeremy A.↗
DOE OSTI2020

ECCI analysis of shear accommodations at grain boundaries in commercially pure alpha titanium

This study uses a novel approach that couples electron channeling contrast imaging (ECCI) with controlled removal of surface material to investigate the slip system/grain boundary interactions by assessing the geometry of slip planes and grain boundaries as a function of depth. The comparison of spacing, relative distributions, and correlations of slip bands across grain boundaries reveals surface biasing on the slip band behavior in the grain boundary region. Furthermore, using analysis of the compatibility factor m’, the Schmid factor of each slip system, and the angles θ between slip planes, a more comprehensive understanding of the details of the mechanisms of strain transfer and heterogeneous deformation is developed. In general, the misalignment of primary slip systems on the grain boundary planes necessitates the activation of secondary accommodating slip systems close to the grain boundary area that are better aligned (higher m’ and lower θ) with respect to the incoming slip system across the grain boundary. Such systems have the same Burgers vector as the primary slip systems within the respective grains, but are typically on low mobility slip planes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Measurement of probability distributions for internal stresses in dislocated crystals

Here, we analyse residual stress distributions obtained from various crystal systems using high resolution electron backscatter diffraction (EBSD) measurements. Histograms showing stress probability distributions exhibit tails extending to very high stress levels. We demonstrate that these extreme stress values are consistent with the functional form that should be expected for dislocated crystals. Analysis initially developed by Groma and co-workers for X-ray line profile analysis and based on the so-called “restricted second moment of the probability distribution” can be used to estimate the total dislocation density. The generality of the results are illustrated by application to three quite different systems, namely, face centred cubic Cu deformed in uniaxial tension, a body centred cubic steel deformed to larger strain by cold rolling, and hexagonal InAlN layers grown on misfitting sapphire and silicon carbide substrates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Tracking tumor boundary in MV-EPID images without implanted markers: A feasibility study

Purpose: To develop a markerless tracking algorithm to track the tumor boundary in megavoltage (MV)-electronic portal imaging device (EPID) images for image-guided radiation therapy. Methods: A level set method (LSM)-based algorithm is developed to track tumor boundary in EPID image sequences. Given an EPID image sequence, an initial curve is manually specified in the first frame. Driven by a region-scalable energy fitting function, the initial curve automatically evolves toward the tumor boundary and stops on the desired boundary while the energy function reaches its minimum. For the subsequent frames, the tracking algorithm updates the initial curve by using the tracking result in the previous frame and reuses the LSM to detect the tumor boundary in the subsequent frame so that the tracking processing can be continued without user intervention. The tracking algorithm is tested on three image datasets, including a 4-D phantom EPID image sequence, four digitally deformable phantom image sequences with different noise levels, and four clinical EPID image sequences acquired in lung cancer treatment. The tracking accuracy is evaluated based on two metrics: centroid localization error (CLE) and volume overlap index (VOI) between the tracking result and the ground truth. Results: For the 4-D phantom image sequence, the CLE is 0.23 ± 0.20 mm, and VOI is 95.6% ± 0.2%. For the digital phantom image sequences, the total CLE and VOI are 0.11 ± 0.08 mm and 96.7% ± 0.7%, respectively. In addition, for the clinical EPID image sequences, the proposed algorithm achieves 0.32 ± 0.77 mm in the CLE and 72.1% ± 5.5% in the VOI. These results demonstrate the effectiveness of the authors’ proposed method both in tumor localization and boundary tracking in EPID images. In addition, compared with two existing tracking algorithms, the proposed method achieves a higher accuracy in tumor localization. Conclusions: In this paper, the authors presented a feasibility study of tracking tumor boundary in EPID images by using a LSM-based algorithm. Experimental results conducted on phantom and clinical EPID images demonstrated the effectiveness of the tracking algorithm for visible tumor target. Compared with previous tracking methods, the authors’ algorithm has the potential to improve the tracking accuracy in radiation therapy. In addition, real-time tumor boundary information within the irradiation field will be potentially useful for further applications, such as adaptive beam delivery, dose evaluation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

WE-AB-BRA-08: Correction of Patient Motion in C-Arm Cone-Beam CT Using 3D-2D Registration

Purpose: Intraoperative C-arm cone-beam CT (CBCT) is subject to artifacts arising from patient motion during the fairly long (∼5–20 s) scan times. We present a fiducial free method to mitigate motion artifacts using 3D-2D image registration that simultaneously corrects residual errors in geometric calibration. Methods: A 3D-2D registration process was used to register each projection to DRRs computed from the 3D image by maximizing gradient orientation (GO) using the CMA-ES optimizer. The resulting rigid 6 DOF transforms were applied to the system projection matrices, and a 3D image was reconstructed via model-based image reconstruction (MBIR, which accommodates the resulting noncircular orbit). Experiments were conducted using a Zeego robotic C-arm (20 s, 200°, 496 projections) to image a head phantom undergoing various types of motion: 1) 5° lateral motion; 2) 15° lateral motion; and 3) 5° lateral motion with 10 mm periodic inferior-superior motion. Images were reconstructed using a penalized likelihood (PL) objective function, and structural similarity (SSIM) was measured for axial slices of the reconstructed images. A motion-free image was acquired using the same protocol for comparison. Results: There was significant improvement (p < 0.001) in the SSIM of the motion-corrected (MC) images compared to uncorrected images. The SSIM in MC-PL images was >0.99, indicating near identity to the motion-free reference. The point spread function (PSF) measured from a wire in the phantom was restored to that of the reference in each case. Conclusion: The 3D-2D registration method provides a robust framework for mitigation of motion artifacts and is expected to hold for applications in the head, pelvis, and extremities with reasonably constrained operative setup. Further improvement can be achieved by incorporating multiple rigid components and non-rigid deformation within the framework. The method is highly parallelizable and could in principle be run with every acquisition. Research supported by National Institutes of Health Grant No. R01-EB-017226 and academic-industry partnership with Siemens Healthcare (AX Division, Forcheim, Germany).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Properties of Dislocation Drag from Phonon Wind at Ambient Conditions

It is well known that, under plastic deformation, dislocations are not only created but also move through the crystal, and their mobility is impeded by their interaction with the crystal structure. At high stress and temperature, this “drag” is dominated by phonon wind, i.e., phonons scattering off dislocations. Employing the semi-isotropic approach discussed in detail in a previous paper (J. Phys. Chem. Solids 2019, 124, 24–35), we discuss here the approximate functional dependence of dislocation drag B on dislocation velocity in various regimes between a few percent of transverse sound speed c T and c T (where c T is the effective average transverse sound speed of the polycrystal). In doing so, we find an effective functional form for dislocation drag B ( v ) for different slip systems and dislocation characters at fixed (room) temperature and low pressure.

36 MATERIALS SCIENCE↗