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At least 235 records · Page 13

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NASA NTRS2015

Mechanical Properties of Graphene Nanoplatelet/Carbon Fiber/Epoxy Hybrid Composites: Multiscale Modeling and Experiments

Because of the relatively high specific mechanical properties of carbon fiber/epoxy composite materials, they are often used as structural components in aerospace applications. Graphene nanoplatelets (GNPs) can be added to the epoxy matrix to improve the overall mechanical properties of the composite. The resulting GNP/carbon fiber/epoxy hybrid composites have been studied using multiscale modeling to determine the influence of GNP volume fraction, epoxy crosslink density, and GNP dispersion on the mechanical performance. The hierarchical multiscale modeling approach developed herein includes Molecular Dynamics (MD) and micromechanical modeling, and it is validated with experimental testing of the same hybrid composite material system. The results indicate that the multiscale modeling approach is accurate and provides physical insight into the composite mechanical behavior. Also, the results quantify the substantial impact of GNP volume fraction and dispersion on the transverse mechanical properties of the hybrid composite, while the effect on the axial properties is shown to be insignificant.

molecular dynamics↗

NASA NTRS2015

Mechanical Properties of Graphene Nanoplatelet Carbon Fiber Epoxy Hybrid Composites: Multiscale Modeling and Experiments

computational mechanics↗

NASA NTRS2015

Mechanical Properties of Graphene Nanoplatelet/Carbon Fiber/Epoxy Hybrid Composites: Multiscale Modeling and Experiments

Because of the relatively high specific mechanical properties of carbon fiber/epoxy composite materials, they are often used as structural components in aerospace applications. Graphene nanoplatelets (GNPs) can be added to the epoxy matrix to improve the overall mechanical properties of the composite. The resulting GNP/carbon fiber/epoxy hybrid composites have been studied using multiscale modeling to determine the influence of GNP volume fraction, epoxy crosslink density, and GNP dispersion on the mechanical performance. The hierarchical multiscale modeling approach developed herein includes Molecular Dynamics (MD) and micromechanical modeling, and it is validated with experimental testing of the same hybrid composite material system. The results indicate that the multiscale modeling approach is accurate and provides physical insight into the composite mechanical behavior. Also, the results quantify the substantial impact of GNP volume fraction and dispersion on the transverse mechanical properties of the hybrid composite while the effect on the axial properties is shown to be insignificant.

nanocomposites↗

NASA NTRSDate not supplied

Multi-Scale Analysis of Effective Mechanical Properties of Porous 3D Woven Composite Materials

This work aims to compute and analyze the mechanical properties of 3D woven composite materials that share the same yarn structure but differ in their matrix porosity and yarn's fiber volume fraction. Assuming linear elastic behavior, NASA's PuMA software was used to characterize the different composites from their constituents' data, averaging their elastic properties in three main directions to obtain their effective orthotropic mechanical properties. This was performed in three steps: firstly, the porous matrix phase was analyzed at the micro-scale; then, these results were used, along with the mechanical properties of the fibers, to model the yarns at the meso-scale; finally, results from the constituents were homogenized and used to model the mechanical behavior of the unit cell at the macro-scale. The 3D woven composite materials selected for this study are made of a mixture of phenolic resin with porosity values between 0 and 0.6, and infiltrated carbon fiber yarns with fiber volume fractions between 0.5 and 0.8. Results from this study show the effect of different matrix porosities and fiber volume fractions on the macro-scale mechanical properties, and were validated through theoretical and semi-empirical expressions found in the literature.

3D woven materials↗

NASA NTRSDate not supplied

Twin nucleation and growth mechanism in Ni-based superalloys

While micro-twinning is the dominant creep deformation mechanism in Ni-based superalloys at temperatures above 700 C, many aspects of twin nucleation and growth remain unexplored. Kolbe mechanism for micro-twinning, based on thermally activated reordering, is probably the only concept currently widely accepted by the scientific community. We propose a qualitatively different mechanism for nucleation and growth of twins. The mechanism can be briefly described as follows. Penetration of a gamma prime precipitate by two 1/2(110) edge dislocations travelling on adjacent {111} glide planes triggers nucleation (at the interface of the precipitate and the matrix) and emission of Shockley partial of screw character on the glide plane of the edge dislocation, which entered the precipitate first (generating trailing high-energy anti-phase boundary (APB)). Propagation of this Shockley partial into the precipitate converts the APB into super intrinsic stacking fault (SISF). The recurring arrival of additional edge dislocations on the glide planes adjacent to the configuration described above leads to formation of super extrinsic stacking fault SESF, subsequent micro-twin formation, and growth of the twinned region. We demonstrate the proposed mechanism via molecular dynamics simulations.

Ni-superalloys↗

DOE OSTI2025

Binder Effects on Processing, Mechanical Properties, and Performance of Thin Sulfide Solid‐State Electrolytes

All‐solid‐state batteries (ASSBs) offer enhanced safety and energy density compared to conventional lithium‐ion batteries by replacing flammable liquid electrolytes with solid‐state electrolytes (SSEs). Among SSEs, sulfide‐based electrolytes exhibit high ionic conductivity and mechanical deformability, making them promising candidates for next‐generation energy storage. However, their practical implementation is hindered by interfacial instability, mechanical brittleness, and challenges in fabricating ultrathin electrolyte membranes (<30 μm) with robust mechanical integrity. Here, this study systematically examines the influence of polymeric binders—polyisobutylene, hydrogenated nitrile butadiene rubber, and styrene–ethylene–butylene–styrene (SEBS)—on the structural, mechanical, and electrochemical performance of thin sulfide SSE membranes. Key findings reveal that SEBS enables the fabrication of ultrathin, uniform membranes, while binder elasticity significantly affects structural stability during cycling. Operando stack pressure measurements indicate that binder properties directly influence adhesion force for LPSCl particles, influencing their stabilizing cycling period. These results underscore the critical role of polymer binders beyond mechanical reinforcement, positioning them as essential design variables in sulfide SSE engineering. By linking binder chemistry to processability and electrochemical performance, this study provides insights into optimizing sulfide SSEs, advancing their commercial viability in ASSBs.

argyrodite sulfide electrolyte↗

DOE OSTI2024

The metamorphosis of semi-classical mechanisms of confinement: from monopoles on ℝ 3 × S 1 to center-vortices on ℝ 2 × T 2

There are two distinct regimes of Yang-Mills theory where we can demonstrate confinement, the existence of a mass gap, and the multi-branch structure of the effective potential as a function of the theta angle using a reliable semi-classical calculation. The two regimes are deformed Yang-Mills theory on ℝ 3 × S 1 , and Yang-Mills theory on ℝ 2 × T 2 where the torus is threaded by a ’t Hooft flux. The weak coupling regime is ensured by the small size of the circle or torus. In the first case the confinement mechanism is related to self-dual monopoles, whereas in the second case self-dual center-vortices play a crucial role. These two topological objects are distinct. In particular, they have different mutual statistics with Wilson loops. On the other hand, they carry the same topological charge and action. We consider the theory on ℝ × T 2 × S 1 and extrapolate both the monopole and vortex regimes to a quantum mechanical domain, where a cross-over takes place. Both sides of the cross-over are described by a deformed ℤ N TQFT. On ℝ 2 × S 1 × S 1 , we derive an effective field theory (EFT) of vortices from the EFT of monopoles in the presence of a ’t Hooft flux. This construction is based on a two-stage Higgs mechanism, reducing SU(N) to U(1) N−1 in 3d first, followed by reduction to a ℤ N EFT in 2d in the second step. This result shows how monopoles transmute into center-vortices, and suggests adiabatic continuity between the two confinement mechanisms. The basic mechanism is flux fractionalization: the magnetic flux of the monopoles splits up and is collimated in such a way that 2d Wilson loops detect it as a center vortex.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Crafting Multifunctional Materials with Tailored Mechanical and Magnetic Properties by Solid-State Non-equilibrium Processing

Aluminum matrix composites hold promise for creating lightweight structural components with multifunctional properties. Nonetheless, achieving desired magnetic or electrical characteristics without compromising their fundamental mechanical properties presents a significant challenge. Here, in this study, we explore mechanical stir-based extrusion as a solid-state metalworking technique to develop fine-grained microstructures and highly refined metallic composites. Our study focuses on creating a SmCo 5 -reinforced aluminum matrix composite using solid stir extrusion (SSE) and assessing its microstructure, mechanical, and magnetic properties through a comprehensive suite of characterization tools, including x-ray diffraction, electron microscopy, and magnetometry. Our findings reveal that incorporating a small amount (3.76 wt.%) of SmCo 5 phase in a non-heat-treatable, non-magnetic aluminum alloy via SSE yields a composite that exhibits good hard magnetic characteristics with a large coercivity (H ci = 13.5 kOe) and improved mechanical properties. This study underscores non-equilibrium processing via solid-state high-speed stirring as a compelling method for crafting multifunctional materials with tailored mechanical and magnetic properties.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Creep Deformation and Damage Mechanisms in an Advanced High-Temperature Additively Manufactured Nickel-Base Superalloy

Abstract This research investigates the processing–structure–properties–performance relationship in a novel nickel-base superalloy, ABD ® -900AM, designed for extreme environments. Specifically tailored for additive manufacturing (AM), ABD ® -900AM maintains mechanical integrity at high temperatures and is comparable to other nickel-based superalloys with a 30–40% gamma-prime volume fraction. A comprehensive study was conducted using laser-beam powder bed fusion and electron-beam powder bed fusion methods. Factors such as heat treatment, porosity, build orientation, and hot isostatic pressing were evaluated to understand their effects on microstructure and mechanical performance. Microstructural characterization revealed significant differences in grain size and orientation across build processes and heat treatments. High-temperature mechanical testing indicated that grain size, heat treatment, and orientation significantly influence creep behavior. A super-solvus heat treatment led to recrystallization and grain growth, significantly improving creep properties compared to a near-solvus heat treatment. Various creep mechanisms were identified across different conditions, and creep rupture models were developed for each build process. Post-test microstructural analysis showed grain boundary damage, with differences in creep cavitation morphology under varying stress conditions. It was shown that MC carbides grow at the expense of gamma-prime near grain boundaries, leading to precipitate-free zones in specimens tested at higher temperatures. This study fills a significant gap in fundamental research by offering a deeper insight into the high-temperature mechanical behavior of additively manufactured nickel-base superalloys. It also explores critical research questions regarding the role of carbides and the significance of heat treatment. The insights gained enhance confidence in the industry adoption of ABD ® -900AM and similar alloys for high-temperature applications, bridging the knowledge gap and supporting the development of reliable AM processes for extreme environments.

Bridges, Alex (ORCID:000000030338759X)↗

DOE OSTI2024

Temperature-dependent mechanical properties and crystal plasticity parameters for additively manufactured Haynes-214 alloy: Experiments and numerical modeling

Our experimental mechanical testing data demonstrated that the additively manufactured (AM) laser powder bed fusion (L-PBF) Haynes-214 alloy exhibits non-linear mechanical properties as the temperature rises from ambient to 870 °C. Crystal plasticity (CP) simulations provide an effective approach to gaining deeper insights into microstructure-property linkages under thermomechanical loading. This method can reduce the need for costly high-temperature mechanical testing while accounting for the effects of crystallographic texture and grain morphology on the mechanical behavior of AM materials. However, calibrating a CP model is time-consuming because individual simulations are computationally expensive and hundreds (or more) of iterations over parameter sets may be required. To address this issue, we have designed a machine learning-differential evolution (ML-DE) CP framework that can accurately interpolate the tensile properties of AM L-PBF Haynes-214 alloy across a wide temperature range from ambient to 870 °C, with minimal reliance on experimental data. The framework uses electron backscatter diffraction (EBSD) measurements to generate statistically equivalent microstructural volume elements to serve as inputs to the CP modeling framework. Stress–strain curves were generated from 1000 CP simulations, which serve as the training data set for the three ML regression algorithms explored: linear, extra-trees, and multi-layer perceptron. These three regression models were independently evaluated to compare their efficiency and identify the most suitable algorithm for the given problem. Results revealed that the extra-trees ML regressor outperforms the other models in both qualitative and quantitative aspects with an R 2 of 0.98. Subsequently, the differential evolution optimization approach is employed to calibrate the ML-based CP material parameters with experimental results obtained at various temperatures. Finally, temperature-dependent CP material parameters are formulated. The effectiveness and efficiency of the designed framework are validated through comparison with experimental results, demonstrating a high degree of agreement. These calibrated parametric constitutive equations enable further use of the CP model to study the deformation behavior of this alloy under a wide range of thermo-mechanical loading conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Innovative control mechanism for research and test reactors using mandrel-shaped control rods

Research and test reactors have historically played a pivotal role in supporting the initial development of nuclear reactors. They continue to provide essential data for enhancing fuel designs and material knowledge. However, with many such reactors aging and the growing demand for data to bolster advanced reactor development, it is more necessary to research potential design attributes of the next generation of research and test reactors. For test reactors dedicated to fuel and material testing, the design of control mechanisms significantly influences the stabilization of neutron flux levels in irradiation positions while sustaining criticality. This study presents an innovative control mechanism for potential research and test reactor designs. It employs small absorber rods that move in opposite axial directions to maintain axial symmetry of power and neutron flux during burnup cycles. These rods maximize reactivity worth while also offering flexibility to flatten the radial power distribution. An axial translation of the control mechanisms’ absorbers, as compared to the rotational movement of absorbers in control cylinders, also provides a benefit to available excess reactivity and cycle length. Additionally, this work utilizes a simplified core model of the Advanced Test Reactor to assess the performance of this control mechanism. Compared to the current control system based on rotating control cylinders, the new control mechanism has the potential to enhance, or at least maintain, neutronic performance parameters in this reactor design.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

Thermal and mechanical performance of gypsum composites containing fly ash cenosphere encapsulated phase change materials

Utilizing phase change materials (PCMs) within construction materials improves the thermal energy storage capabilities in the built environment. Notably, integrating PCMs into drywalls presents a promising avenue to reduce building energy use. However, incorporating PCMs into drywalls poses challenges, particularly reduced mechanical properties and workability limitations as it can adversely affect the hardening and cohesiveness of gypsum composites. To address these challenges, this study explores a novel strategy to incorporate PCMs into gypsum composites through fly ash cenosphere-encapsulated PCM, namely CenoPCM, aiming to enhance the mechanical properties and thermal conductivity over existing commercial counterparts. An experimental program was conducted to study the impact of the inclusion of CenoPCM on the mechanical and thermal performance of gypsum composites, and the results were compared to those of commercially available polymerencapsulated PCM benchmark (Micronal). The findings highlighted that PCM-charged samples exhibited up to 95.90 J/g (CenoPCM) of latent heat with 70 % CenoPCM loading. The results of mechanical tests also showed that CenoPCM outperformed its polymer-encapsulated counterpart, achieving 55 % higher mechanical strength on average. Here, this improvement is attributed to the rigid shell of fly ash cenosphere (FAC) serving as a PCM carrier, providing a skeleton-like structure to gypsum composites for higher load-bearing capacity. Additionally, hotbox tests demonstrated that the CenoPCM-charged wall panels yielded a 20 % higher thermal conductivity and a 22 % increased time lag compared to Micronal PCM-charged panels, indicating its potential to shift the peak load in buildings.

Ceno PCM↗

DOE OSTI2026

Gas-driven short disconnection mitigates thermal runaway in Li-ion batteries under mechanical abuse

Mechanical abuse poses a critical safety risk to Li-ion batteries by inducing internal short circuits that initiate thermal runaway. Remarkably, voltage recovery frequently emerges during thermal runaway initiation, a phenomenon that conventional theories fail to explain. Here, our study develops a new multiphysics mechanism to explain voltage recovery, termed gas-driven short disconnection, whereby internal gas pressure mechanically disengages short-circuit contacts and causes the cell voltage to rebound. This mechanism incorporates gas generation and its structural impact on the short circuit. Real-time optical and thermal imaging and X-ray computed tomography reveal fluid-structure interaction between internal gas flow and adjacent shorting contacts. We establish a mechanistic framework linking gas-driven short disconnection to cell-level voltage and temperature responses, elucidating the extension–truncation pattern of voltage recovery. Furthermore, thermal regime maps show that a voltage recovery duration exceeding 5 s correlates with limited temperature rise below 150 °C, indicating that sustained short-circuit disconnection suppresses Joule heating. Additionally, a dimensionless criterion is deduced from scaling analysis for physical plausibility of gas-driven short disconnection in mechanically abused cells. This finding inspires smart venting control, which regulates gas release to maintain the internal pressure while dissipating gas enthalpy, thereby providing a device-level strategy for thermal runaway mitigation.

Gas-driven short disconnection↗

DOE OSTI2025

Non-equilibrium simulations of hydraulic permeation: Role of mechanical boundary conditions in dense membranes

Understanding the mechanisms of water transport in reverse osmosis membranes is critical for improving membrane performance and guiding material design. While classical models describe transport as either solution-diffusion (SD)—involving concentration-driven diffusion through a homogeneous medium—or pore-flow (PF)—involving pressure-driven convection through percolated water channels—their applicability to crosslinked polyamide membranes remains debated. Here, using non-equilibrium molecular dynamics simulations, we investigate the impact of mechanical support conditions on pressure-driven water transport in polyamide membranes across varying crosslink densities and pressure differentials (1000–5000 bar). Two support conditions are considered: graphene-restrained, representing experimentally relevant supported membranes, and freeze-restrained, mimicking a self-supported structure. In graphene-restrained systems, water concentration gradients and constant pressure profiles emerge, consistent with SD theory and incompatible with PF assumptions due to the absence of percolated pores and sub-nanometer voids. In contrast, freeze-restrained systems display uniform water concentration and linearly decreasing pressure at 1000 bar, and exhibit compressibility-induced water gradients and partial percolation at 5000 bar, resembling PF-like behavior. However, the underlying assumptions of PF theory—continuous solvent pathways and pressure transmission through water-filled pores—are not met under most conditions. Our results demonstrate that accurate modeling of reverse osmosis membranes must incorporate realistic mechanical boundary conditions to distinguish between transport mechanisms. For dense polyamide membranes supported by porous substrates, graphene-restrained simulations best reflect experimental setups and support the SD model as the dominant mechanism of water permeation.

molecular dynamics↗

DOE OSTI2025

Microstructural heterogeneities in additively manufactured refractory alloy C103 and their implications for room and elevated temperature mechanical behavior

Considering the vast component design space enabled by fusion-based additive manufacturing (F-BAM) processes, e.g., directed energy deposition (DED), the scale-up manufacturing of Nb-alloys with F-BAM is advantageous for structural applications. However, varying thermokinetic parameters-induced microstructural heterogeneities are prevalent within the F-BAM processed alloys. Such microstructural heterogeneities can have significant implications for the room and elevated temperature mechanical behavior. While a few studies investigating F-BAM processed alloy C103 are available, none of these studies investigate the microstructural heterogeneities – including those associated with solidification growth modes and second phase particles – and the effect thereof on the mechanical behavior. To this end, we investigate the microstructurally heterogeneous regions with varying solidification growth morphologies, segregation behavior, and second phase particle attributes within the laser-DED processed alloy C103. The implications of such heterogeneous regions for room- and elevated-temperature tensile behavior and damage mechanisms are revealed. Particularly, the interface between the cellular and planar region is identified as susceptible to deformation localization. The implications of hot isostatic pressing (HIP) for the consolidation behavior, microstructural evolution, and resulting mechanical behavior are also discussed. Although the recrystallization and grain growth led to a reduced yield strength in the HIPed condition, the homogenization of microstructure alleviated the deformation localization sites, such as the planar/cellular interface within the melt pool. The homogenized microstructure alongside the enhanced consolidation upon HIP led to an enhanced elongation to failure. Findings establish microstructural design considerations in F-BAM processed Nb alloys and also facilitate design of post-processing heat treatments for achieving improved mechanical properties.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Electrochemo-mechanics unlocks hidden dynamics of lithium plating under stacking pressure

Understanding and mitigating lithium plating remains one of the most pressing challenges in advancing the safety and longevity of lithium-ion batteries (LIBs). Here, we present a novel integrative framework that combines in-operando swelling force measurements with a physics-based electro-chemo-mechanical model to uncover previously inaccessible insights into lithium plating dynamics under mechanical constraints. Unlike existing approaches that focus primarily on electrochemical signatures, our approach captures the coupled mechanical responses of commercial pouch cells during cycling, revealing how mechanical constraints fundamentally alter degradation pathways. We demonstrate that the use of a moderate stacking pressure suppresses lithium plating and enhances lithium stripping. This mechanically driven structural effect, coupled with the electrochemical process, significantly extends the linear aging regime in LIBs. Intriguingly, intermittent capacity recovery events that were observed during the battery cycling suggest dynamic lithium reactivation, a phenomenon rarely captured in real-time. This study pioneers a stress-aware methodology for diagnosing and managing lithium plating, establishing a new paradigm for real-time battery health monitoring. The findings offer transformative implications for the design of durable, high-performance LIB systems, opening new avenues for intelligent control strategies in battery management systems.

Bhowmick, Amit↗

DOE OSTI2024

Beyond the Charge Transfer Mechanism for 2D Materials-Assisted Surface Enhanced Raman Scattering

Two-dimensional (2D) materials have been extensively implemented as surface-enhanced Raman scattering (SERS) substrates, enabling trace-molecule detection for broad applications. However, the accurate understanding of the mechanism remains elusive because most theoretical explanations are still phenomenological or qualitative based on simplified models and rough assumptions. To advance the development of 2D material-assisted SERS, it is vital to attain a comprehensive understanding of the enhancement mechanism and a quantitative assessment of the enhancement performance. Here, the microscopic chemical mechanism of 2D material-assisted SERS is quantitatively investigated. The frequency-dependent Raman scattering cross sections suggest that the 2D materials’ SERS performance is strongly dependent on the excitation wavelengths and the molecule types. By analysis of the microscopic Raman scattering processes, the comprehensive contributions of SERS can be revealed. Beyond the widely postulated charge transfer mechanisms, the quantitative results conclusively demonstrate that the resonant transitions within 2D materials alone are also capable of enhancing the molecular Raman scattering through the diffusive scattering of phonons. Furthermore, all of these scattering routines will interfere with each other and determine the final SERS performance. Our results not only provide a complete picture of the SERS mechanisms but also demonstrate a systematic and quantitative approach to theoretically understand, predict, and promote the 2D materials SERS toward analytical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Mechanical Roles of Polysaccharide Assembly and Interactions in Plant Cell Walls

Plants synthesize polysaccharide-based primary cell walls that possess unique microstructures and mechanical properties to accommodate plant growth and provide protection. Here, it remains challenging to assess the role of polysaccharide organization and interactions in the mechanical behavior of primary cell walls owing to their complex microstructure and highly nonlinear mechanical responses. Employing a coarse-grained molecular dynamics model developed for onion epidermal walls, this work explores the conditions under which polysaccharide assembly and interactions might play a significant role in primary cell wall mechanics. Cellulose–cellulose adhesion plays a dominant role in the wall load-bearing capacity, but when cellulose–cellulose adhesion was disrupted computationally, cellulose–xyloglucan adhesion could influence the wall load-bearing capacity. Contrary to the common concept that xyloglucans mechanically tether well-separated cellulose microfibrils, xyloglucans functioned in this case as interfibrillar adhesives capable of transmitting tensile forces between cellulose microfibrils. Our findings may inform design criteria of new materials inspired by plant cell walls.

59 BASIC BIOLOGICAL SCIENCES↗