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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 OSTI2023

Local Sn Dipolar-Character Displacements behind the Low Thermal Conductivity in SnSe Thermoelectric

The local atomic structure of SnSe was characterized across its orthorhmbic-to-orthorhombic structural phase transition using x-ray pair distribution function analysis. Substantial Sn displacements with a dipolar character persist in the high symmetry high temperature phase, albeit with a symmetry different from that of the ordered displacements below the transition. The analysis implies that the transition is neither order-disorder nor displacive, but rather a complex crossover. Robust ferro-coupled SnSe intra-layer distortions suggest a ferroelectric-like instability as the driving force. Furthermore, these local symmetry-lowering Sn displacements are likely integral to the ultra-low lattice thermal conductivity mechanism in SnSe.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A model for trapping and re-solution regarding intra-granular bubbles in UO 2 , linked to atomic-scale simulations

In the literature, a clear definition of the irradiation re-solution frequency of gas from bubbles in the UO 2 fuel is absent. Moreover, for intra-granular bubbles, a detailed calculation of the cumulated displaced gas quantities in function of the distance from the radius of the bubble after a re-solution event has never been published. The assessment of these two elements is very useful if we want to increase the adherence of fission gas release codes to our present knowledge of the behavior of fission gases. Hence, we suggest to link the definition of the re-solution frequency to atomic-scale simulations. Furthermore, we present the cumulated displaced gas quantities obtained from Molecular Dynamics calculations, from which we have derived a re-solution profile that can be exploited to better consider the irradiation re-solution phenomenon inside Fission Gas Release codes. On top of that, we have built a new trapping/re-solution model for intra-granular bubbles linked to Molecular Dynamics simulations that can be easily incorporated into Fission Gas Release codes. In conclusion, we also check that the model is properly built through the comparison of the new model against a reference.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Evaluation of the GaAs displacement damage metric using updated nuclear data

The emerging use of the physics-based athermal recombination-corrected displacement per atom (arc-dpa) model for the displacement damage efficiency has motivated a re-evaluation of the historical empirically-derived GaAs damage response function with the purpose of highlighting needs for future analytical and experimental work. The 1-MeV neutron damage equivalence methodology used in the ASTM E-722 standard for GaAs has been re-evaluated using updated nuclear data. This yielded a higher fidelity representation of the GaAs displacement kerma and, through the use of the refined PKA recoil energy-dependent damage efficiency model, an updated 1-MeV(GaAs) displacement damage function. This re-evaluation included use of the Norgett-Robinson-Torrens (NRT) model for an updated threshold treatment, rather than the sharp-threshold Kinchin-Pease model used in the current ASTM standard. The underlying nuclear data evaluations have been updated to use the ENDF/VIII.0 {sup 75}As and TENDL-2019 {sup 71}Ga/{sup 69}Ga evaluations. The displacement kerma and 1-MeV-equivalent damage responses were calculated using a modified NJOY-2016 code which allowed for refinements in some of the damage models. This paper shows that an updated displacement damage function, based upon the latest nuclear data, is consistent with the experimental data used to develop the current ASTM E-722 GaAs standard. Using a double ratio approach to compare the available experimental data with the calculated response, the average legacy double ratio was found to be 0.97 ± 0.05 and the average updated double ratio was found to be 0.94 ± 0.05. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2022

Fracture toughness and crack propagation in LX-17 and PBX 9502 insensitive high explosives

High explosive materials, and in particular insensitive high explosive (IHE) materials, are of significant interest. TATB-based LX-17 and PBX 9502 are two IHE’s and mechanical properties are an important metric of performance. In this work we present, for the first time, a study of fracture as a function of temperature and displacement rate and starter crack length on billet pressed IHE materials using a standard three point bend technique. We demonstrated that the technique can yield consistent results over time by measuring samples from the same lots 4 years later and observed that the fracture toughness of LX-17 and PBX 9502 are similar. We also determined the temperature dependence for different starter crack lengths and found that the fracture toughness generally decreases with larger starter crack sizes and temperatures. For the LX-17, where a wide temperature range of -60 C to 50 C was investigated, the impact of temperature on fracture toughness between -20 C and 23 C was less than expected. For the PBX 9502 we observed the difference in fracture toughness values between -20 C and 23 C did depend on the particular lot, and also there was a tendency of the fracture toughness to scale with the tensile strength. We also investigated the effect of a lower displacement rate and observed that while the impact on the fracture toughness was relatively small, the samples surprisingly did not break (fail) after exceeding the peak load. We took advantage of this to perform x-ray computed tomography (CT) of the samples to image crack propagation in the intact samples. We observed that cracks were generally straight and unaffected by the microstructure in the LX-17, in contrast to the PBX 9502 where the direction of the cracks would frequently change and were likely influenced by the underlying microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Symmetry-Based Structured Matrices for Efficient Approximately Equivariant Networks

There has been much recent interest in designing symmetry-aware neural networks (NNs) exhibiting relaxed equivariance. Such NNs aim to interpolate between being exactly equivariant and being fully flexible, affording consistent performance benefits. In a separate line of work, certain structured parameter matrices -- those with displacement structure, characterized by low displacement rank (LDR) -- have been used to design small-footprint NNs. Displacement structure enables fast function and gradient evaluation, but permits accurate approximations via compression primarily to classical convolutional neural networks (CNNs). In this work, we propose a general framework -- based on a novel construction of symmetry-based structured matrices -- to build approximately equivariant NNs with significantly reduced parameter counts. Our framework integrates the two aforementioned lines of work via the use of so-called Group Matrices (GMs), a forgotten precursor to the modern notion of regular representations of finite groups. GMs allow the design of structured matrices -- resembling LDR matrices -- which generalize the linear operations of a classical CNN from cyclic groups to general finite groups and their homogeneous spaces. We show that GMs can be employed to extend all the elementary operations of CNNs to general discrete groups. Further, the theory of structured matrices based on GMs provides a generalization of LDR theory focussed on matrices with cyclic structure, providing a tool for implementing approximate equivariance for discrete groups. We test GM-based architectures on a variety of tasks in the presence of relaxed symmetry. We report that our framework consistently performs competitively compared to approximately equivariant NNs, and other structured matrix-based compression frameworks, sometimes with a one or two orders of magnitude lower parameter count.

Samudre, Ashwin↗
DOE OSTI2023

Thermostructural evolution of boron carbide characterized using in-situ x-ray diffraction

Boron carbide, with a nominal stoichiometry of B 4 C, is a highly desired ceramic candidate for armor applications due to its high hardness derived from the complex crystal structure. However, stress-induced local amorphization can lead to failure and is a known challenge for this material which must be addressed for applications in ballistic environments. Understanding boron carbide's atomic structural behavior and bonding environment is critical in determining effective strategies to mitigate these issues. Here, in this work, the thermo-structural behavior of B 4 C has been studied in detail using a conical nozzle levitator system coupled with in-situ synchrotron X-ray diffraction. Lattice expansion and the resulting thermal expansion coefficients (CTEs) were determined from 25-2100 °C. Rietveld refinements showed anisotropic atomic displacement for each of the 4 unique sites as a function of temperature. An exceptionally large z-axis displacement for the boron chain center is linked to bond weakness and may be linked to faster expansion of the α 33 relative to α 11 CTEs. Thermally induced lattice changes can inform the use of boron carbide at elevated temperatures as well as help develop strategies for mitigating structural failure for armor applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Optically and thermally driven huge lattice orbital and spin angular momenta from spinning fullerenes

Lattice vibration in solids may carry angular momentum. But unlike the intrinsic spin of electrons, the lattice vibration is rarely rotational. To induce angular momentum, one needs to find a material that can accommodate a twisted normal mode, two orthogonal modes, or excitation of magnons. If excitation is too strong, one may exceed the Lindemann limit, so the material melts. Therefore these methods are not ideal. Here, we theoretically propose a route to phonon angular momentum in a molecular crystal C 60 . We find that a single laser pulse is able to inject a significant amount of angular momentum to C 60 , and the momentum transfer is helicity dependent. Changing from right-circularly polarized light to left-circularly polarized light switches the direction of phonon angular momentum. On the ultrafast timescale, the orbital angular momentum change closely resembles the displacive excitation of coherent phonons, with a cosine-function dependence on time, different from the spin counterpart. Atomic displacements, even under strong laser excitation, remain far below the Lindemann criterion. Under thermal excitation, spinning C 60 even at room temperature generates a huge angular momentum close to several hundred h¯. Our finding opens the door to a large group of fullerenes, from C 60 , C 70 to their endohedral derivatives, where angular momentum can be generated through light or temperature. Furthermore, this paves the way to the phononic control electronic spin and harvesting thermal energy through phonon angular momentum.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

An error-in-constitutive equations strategy for topology optimization for frequency-domain dynamics

This paper presents a topology optimization formulation for frequency-domain dynamics to reduce solution dependence upon initial guess and considered loading conditions. Due to resonance phenomena in undamped steady-state dynamics, objectives measuring dynamic response possess many local minima that may represent poor solutions to a design problem, an issue exacerbated for design with respect to multiple frequencies. In this work, we propose an extension of the modified error-in-constitutive-equations (MECE) method, used previously in material identification inverse problems, as a new approach for frequency-domain dynamics topology optimization to mitigate these issues. The main idea of the proposed framework is to incorporate an additional penalty-like term in the objective function that measures the discrepancy in the constitutive relations between stresses and strains and between inertial forces and displacements. Then, the design problem is cast within a PDE-constrained optimization formulation in which we seek displacements, stresses, inertial forces, and a density-field solution that minimize our new objective subject to conservation of linear momentum plus some additional constraints. We show that this approach yields superior designs to conventional gradient-based optimization approaches that solely use a functional of displacements as the objective, while strictly enforcing the constitutive equations. The MECE strategy integrates into a density-based topology optimization scheme for void–solid or two-phase material structural design. We highlight the merits of our approach in a variety of scenarios for direct frequency response design, considering multiple frequency load cases and structural objectives.

42 ENGINEERING↗
DOE OSTI2023

Load-Displacement Relation and Gap Distribution Between Rough Surfaces: Partial Differential Equations Approach

We develop a theoretical model to predict the load-displacement relation and probability density function for gaps between contacting rough surfaces. We derive partial differential equations from the previous model (Joe et al., 2018), and extend them to the non-adhesive contact problem. The predictions of the present theory are compared with numerical results using the Green's function molecular dynamics algorithm, and a good agreement is obtained.

adhesion↗
DOE OSTI2026

Intermediate time sub-diffusion and stress relaxation in ring polymer melts

The slow dynamics of non-concatenated ring melts remains a frontier problem in polymer science with implications for many soft material environments including cellular biophysics. Here, in this work, we report large-scale simulations of model ring melts that analyze the monomer and center-of-mass (CM) mean square displacements (MSD) and stress relaxation function on intermediate time and length scales. The degree of dynamical slowing down is characterized by the maximally sub-diffusive fractional time scaling exponents. The data span an exceptionally wide range of ring degrees of polymerization and stiffnesses and are not successfully organized based on the classic measure linear chain entanglement, N/N e . Rather, we find that the crossover degree of polymerization, N D , based on ring macromolecular caging that successfully allows master curves to be constructed for the long-time CM self-diffusion constant also collapses these temporal dynamic scaling exponents. Different properties display different exponents and exhibit one or two regimes of linear variation with the logarithm of N D / N . A distinct crossover of the CM-MSD and stress relaxation exponents emerges at sufficiently large N or stiffness that is not found for the monomer MSD, indicating a novel form of dynamic decoupling. This crossover aligns with the predicted critical degree of polymerization for transitioning from a weak to strong caging regime, indicative of activated transport. The latter may reflect the emergence of an intermolecular collective contribution to stress in analogy with dense soft colloidal matter. Suggestions are made for future theoretical work to address the rich patterns of behavior discovered.

Anomalous diffusion↗
DOE OSTI2024

Animal displacement from marine energy development: Mechanisms and consequences

For marine wave and tidal energy to successfully contribute to global renewable energy goals and climate change mitigation, marine energy projects need to expand beyond small deployments to large-scale arrays. However, with large-scale projects come potential environmental effects not observed at the scales of single devices and small arrays. One of these effects is the risk of displacing marine animals from their preferred habitats or their migration routes, which may increase with the size of arrays and location. Many marine animals may be susceptible to some level of displacement once large marine energy arrays are increasingly integrated into the seascape, including large migratory animals, non-migratory pelagic animals with large home ranges, and benthic and demersal mobile organisms with more limited ranges, among many others. Yet, research around the mechanisms and effects of displacement have been hindered by the lack of clarity within the international marine energy community regarding the definition of displacement, how it occurs, its consequences, species of concern, and methods to investigate the outcomes. This review paper leveraged lessons learned from other industries, such as offshore development, to establish a definition of displacement in the marine energy context, explore which functional groups of marine animals may be affected and in what way, and identify pathways for investigating displacement through modeling and monitoring. In the marine energy context, we defined displacement as the outcome of one of three mechanisms (i.e., attraction, avoidance, and exclusion) triggered by an animal's response to one or more stressors acting as a disturbance, with various consequences at the individual through population levels. The knowledge gaps highlighted in this study will help the regulatory and scientific communities prepare for mitigating, observing, measuring, and characterizing displacement of various animals around marine energy arrays in order to prevent irreversible consequences.

16 TIDAL AND WAVE POWER↗
DOE OSTI2022

Feasibility study of Mg storage in a bilayer silicene anode via application of an external electric field

With the goal of developing a Si-based anode for Mg-ion batteries (MIBs) that is both efficient and compatible with the current semiconductor industry, the current research utilized classical Molecular Dynamics (MD) simulation in investigating the intercalation of a Mg 2+ ion under an external electric field (E-field) in a 2D bilayer silicene anode (BSA). First principles density functional theory calculations were used to validate the implemented EDIP potentials. Our simulation shows that there exists an optimum E-field value in the range of 0.2–0.4 V Å –1 for Mg 2+ intercalation in BSA. To study the effect of the E-field on Mg 2+ ions, an exhaustive spread of investigations was carried out under different boundary conditions, including calculations of mean square displacement (MSD), interaction energy, radial distribution function (RDF), and trajectory of ions. Our results show that the Mg 2+ ions form a stable bond with Si in BSA. The effects of E-field direction and operating temperature were also investigated. In the X–Y plane in the 0°–45° range, 15° from the X-direction was found to be the optimum direction for intercalation. The results of this work also suggest that BSA does not undergo drastic structural changes during the charging cycles with the highest operating temperature being ~300 K

25 ENERGY STORAGE↗
DOE OSTI2022

Effect of Stress on Irradiation Responses of Highly Oriented Pyrolytic Graphite

The effect of stress on irradiation responses of highly oriented pyrolytic graphite (HOPG) was studied by combing molecular dynamics (MD) simulation, proton irradiation, and Raman characterization. MD simulations of carbon knock-on at energies < 60 eV were used to obtain average threshold displacement energies (E¯d) as a function of strain ranging from 0 to 10%. Simulations at a higher irradiation energy of 2–5 keV were used to study the effect of strain on damage cascade evolution. With increasing tensile strain, E¯d was reduced from 35 eV at 0% strain to 31 eV at 10% strain. The strain-reduced E¯d led to a higher damage peak and more surviving defects (up to 1 ps). Furthermore, high strains induced local cleavage around the cavities, as one additional mechanism of damage enhancement. Experimentally, HOPG film was folded, and the folded region with the maximum tensile stress was irradiated by a 2 MeV proton beam. Raman characterization showed significantly enhanced D to G modes in comparison to the stress-free irradiation. Based on the strain dependence of E¯d and the Kinchin–Pease model, a formula for displacement estimation under different tensile strains is proposed. The stress effects need to be considered in graphite applications in a reactor’s harsh environment where both neutron damage and stress are present.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Calibration of elastoplastic constitutive model parameters from full-field data with automatic differentiation-based sensitivities

Here, we present a framework for calibration of parameters in elastoplastic constitutive models that is based on the use of automatic differentiation (AD). The model calibration problem is posed as a partial differential equation-constrained optimization problem where a finite element (FE) model of the coupled equilibrium equation and constitutive model evolution equations serves as the constraint. The objective function quantifies the mismatch between the displacement predicted by the FE model and full-field digital image correlation data, and the optimization problem is solved using gradient-based optimization algorithms. Forward and adjoint sensitivities are used to compute the gradient at considerably less cost than its calculation from finite difference approximations. Through the use of AD, we need only to write the constraints in terms of AD objects, where all of the derivatives required for the forward and inverse problems are obtained by appropriately seeding and evaluating these quantities. We present three numerical examples that verify the correctness of the gradient, demonstrate the AD approach's parallel computation capabilities via application to a large-scale FE model, and highlight the formulation's ease of extensibility to other classes of constitutive models.

42 ENGINEERING↗
DOE OSTI2022

A multi-resolution approach to hydraulic fracture simulation

Abstract We present a multi-resolution approach for constructing model-based simulations of hydraulic fracturing, wherein flow through porous media is coupled with fluid-driven fracture. The approach consists of a hybrid scheme that couples a discrete crack representation in a global domain to a phase-field representation in a local subdomain near the crack tip. The multi-resolution approach addresses issues such as the computational expense of accurate hydraulic fracture simulations and the difficulties associated with reconstructing crack apertures from diffuse fracture representations. In the global domain, a coupled system of equations for displacements and pressures is considered. The crack geometry is assumed to be fixed and the displacement field is enriched with discontinuous functions. Around the crack tips in the local subdomains, phase-field sub-problems are instantiated on the fly to propagate fractures in arbitrary, mesh independent directions. The governing equations and fields in the global and local domains are approximated using a combination of finite-volume and finite element discretizations. The efficacy of the method is illustrated through various benchmark problems in hydraulic fracturing, as well as a new study of fluid-driven crack growth around a stiff inclusion.

58 GEOSCIENCES↗
DOE OSTI2021

Excitation of fishbone-like mode in tokamaks due to bounce resonances of trapped thermal ions

When the drift kinetic effect of thermal ions is taken into account, a high-frequency fishbone-like mode (FLM) is found to be driven unstable by trapped thermal ions (TTIs) in tokamak plasmas, according to self-consistent magneto-hydrodynamic (MHD)-kinetic hybrid modeling utilizing the MARS-K code [Liu et al., Phys. Plasmas 15, 112503 (2008)] as well as an analytic theory. It is found that, similar to energetic particles, TTIs can also stabilize the internal kink mode, whereas the FLM is excited when the effective beta of TTIs exceeds a threshold value. The real frequency of the FLM is comparable to the bounce frequency of TTIs. The mode structure of the FLM can be significantly different from the conventional step-like function for the associated plasma radial displacement. This drift kinetic induced modification of the mode structure near the q = 1 surface is captured by non-perturbative MHD-kinetic hybrid computations with MARS-K. Furthermore, the FLM can only be triggered by TTIs at sufficiently high thermal temperatures. Both the FLM and the internal kink can be stabilized by sufficiently fast plasma toroidal rotation and parallel sound wave damping. These two conditions of high thermal temperature and (fast) flow stabilization, though making it challenging to observe the TTI-driven FLM in present day experiments, are favorable for the mode excitation in future reactor scale devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Discrete-Direct Model Calibration and Uncertainty Propagation Method Confirmed on Multi-Parameter Plasticity Model Calibrated to Sparse Random Field Data

A discrete direct (DD) model calibration and uncertainty propagation approach is explained and demonstrated on a 4-parameter Johnson-Cook (J-C) strain-rate dependent material strength model for an aluminum alloy. The methodology's performance is characterized in many trials involving four random realizations of strain-rate dependent material-test data curves per trial, drawn from a large synthetic population. The J-C model is calibrated to particular combinations of the data curves to obtain calibration parameter sets which are then propagated to “Can Crush” structural model predictions to produce samples of predicted response variability. These are processed with appropriate sparse-sample uncertainty quantification (UQ) methods to estimate various statistics of response with an appropriate level of conservatism. This is tested on 16 output quantities (von Mises stresses and equivalent plastic strains) and it is shown that important statistics of the true variabilities of the 16 quantities are bounded with a high success rate that is reasonably predictable and controllable. The DD approach has several advantages over other calibration-UQ approaches like Bayesian inference for capturing and utilizing the information obtained from typically small numbers of replicate experiments in model calibration situations—especially when sparse replicate functional data are involved like force–displacement curves from material tests. The DD methodology is straightforward and efficient for calibration and propagation problems involving aleatory and epistemic uncertainties in calibration experiments, models, and procedures.

42 ENGINEERING↗
DOE OSTI2024

Exploring Li-Ion Transport Properties of Li 3 TiCl 6 : A Machine Learning Molecular Dynamics Study

We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li 3 TiCl 6 cathode at six different temperatures, ranging from 25°C to 100°C. In this work, deep neural network method and data generated by ab − initio molecular dynamics (AIMD) simulations were deployed to build a high-fidelity MLFF. Radial distribution functions, Li-ion mean square displacements (MSD), diffusion coefficients, ionic conductivity, activation energy, and crystallographic direction-dependent migration barriers were calculated and compared with corresponding AIMD and experimental data to benchmark the accuracy of the MLFF. From MSD analysis, we captured both the self and distinct parts of Li-ion dynamics. The latter reveals that the Li-ions are involved in anti-correlation motion that was rarely reported for solid-state materials. Similarly, the self and distinct parts of Li-ion dynamics were used to determine Haven’s ratio to describe the Li-ion transport mechanism in Li 3 TiCl 6 . Obtained trajectory from molecular dynamics infers that the Li-ion transportation is mainly through interstitial hopping which was confirmed by intra- and inter-layer Li-ion displacement with respect to simulation time. Ionic conductivity (1.06 mS/cm) and activation energy (0.29eV) calculated by our simulation are highly comparable with that of experimental values. Overall, the combination of machine-learning methods and AIMD simulations explains the intricate electrochemical properties of the Li 3 TiCl 6 cathode with remarkably reduced computational time. Thus, our work strongly suggests that the deep neural network-based MLFF could be a promising method for large-scale complex materials.

Selvaraj, Selva Chandrasekaran (ORCID:000000029023↗