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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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192 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

De novo design of modular protein hydrogels with programmable intra- and extracellular viscoelasticity

Relating the macroscopic properties of protein-based materials to their underlying component microstructure is an outstanding challenge. Here, we exploit computational design to specify the size, flexibility, and valency of de novo protein building blocks, as well as the interaction dynamics between them, to investigate how molecular parameters govern the macroscopic viscoelasticity of the resultant protein hydrogels. We construct gel systems from pairs of symmetric protein homo-oligomers, each comprising 2, 5, 24, or 120 individual protein components, that are crosslinked either physically or covalently into idealized step-growth biopolymer networks. Through rheological assessment, we find that the covalent linkage of multifunctional precursors yields hydrogels whose viscoelasticity depends on the crosslink length between the constituent building blocks. In contrast, reversibly crosslinking the homo-oligomeric components with a computationally designed heterodimer results in viscoelastic biomaterials exhibiting fluid-like properties under rest and low shear, but solid-like behavior at higher frequencies. Exploiting the unique genetic encodability of these materials, we demonstrate the assembly of protein networks within living mammalian cells and show via fluorescence recovery after photobleaching (FRAP) that mechanical properties can be tuned intracellularly in a manner similar to formulations formed extracellularly. We anticipate that the ability to modularly construct and systematically program the viscoelastic properties of designer protein-based materials could have broad utility in biomedicine, with applications in tissue engineering, therapeutic delivery, and synthetic biology.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Visualizing Crystallization Dynamics and Transformation Pathways of Disordered Rocksalt Oxides During Thermally Activated Sol–Gel Synthesis

Sol–gel synthesis is a wet-chemical processing route for fabricating functional materials with control over composition and microstructure at relatively low temperatures compared to conventional solid-state synthesis. While sol–gel process initiates with intermixed molecular precursors, the early-stage nucleation pathways are insufficiently understood. Here, in this study, the chemical and structural transformation of ion disordered rocksalt (DRX) Li 1.2 Mn 0.4 Ti 0.4 O 2 (LMTO), a promising cathode material for lithium batteries, is studied by multiscale characterizations. In situ heating transmission electron microscopy (TEM) using a liquid cell visualizes and identifies crystallization pathways at the nanoscale. While some regions follow a classical multi-step transition through thermodynamically stable intermediates, others exhibit a kinetic shortcut via a localized amorphous matrix to directly form the DRX structure. Macroscale Fourier transform infrared spectroscopy corroborates the findings and reveals that transition metal ions are more strongly incorporated into the acetate-coordinated network than lithium. Although in situ heating TEM captures diverse local transformation pathways, in situ synchrotron X-ray diffraction indicates that the macroscopic transformation proceeds predominantly through spinel LMTO and lithium titanates toward DRX-LMTO. The findings uncover the spatiotemporal chemical and structural transformations in sol–gel derived DRX-LMTO materials, and call for fine-tuning of such sol–gel chemistries to manipulate the crystallization pathways and achieve target material homogeneity more efficiently.

cathode material↗
DOE OSTI2022

Accelerated radiation tolerance testing of Ti-based MAX phases

MAX phases have recently attracted significant attention for potential nuclear applications due to their novel properties such as unique hexagonal-compact nanolayered crystal structure, high-machinability due to lower hardness levels compared to conventional ceramics, and high-chemical inertness. In order for MAX phases to be used in nuclear reactors, two aspects deserve detailed investigations: (i) their phase stability at high-temperatures and (ii) microstructural defect formation and recovery induced by energetic particle irradiation. To date, degradation mechanisms of MAX phases at high-temperatures and following irradiation are largely unexplored fields of research. This work focuses on the evaluation of two Ti-based MAX phases – Ti 2 AlC and Ti 3 SiC 2 – within the context of extreme environments. To accomplish this, a one-of-a-kind comparison between neutron irradiations, performed over a decade of research at the High Flux Isotope Reactor (HFIR), and heavy-ion irradiations, carried out in situ in a Transmission Electron Microscope (TEM) at the MIAMI-2 facility, has been conducted. The results show Ti-based MAX phases are prone to accelerated decomposition under the conditions investigated. This questions the hypothesis that MAX phases exhibit high phase stability, especially when used in future nuclear energy systems where energetic particle irradiation is a dominating degradation mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Pressure-induced cation and vacancy disorder-order transition and near-zero τ f in deficient hexagonal perovskite Ba 8 ZnTa 6 O 24 dielectrics

Pressure applications can enable the tuning of atomic/defect ordering and provide access to new functional materials. Here, in this study, we report that pressure-induced structural transformation featuring disorder-order transition of both cations and vacancies in the 8-layer deficient hexagonal perovskite tantalate dielectrics Ba 8 ZnTa 6 O 24 , which transformed the structure from twin to shift and remarkably lowered the temperature coefficient of resonant frequency τ f down to near zero (∼0.56 ppm/°C) from 38 ppm/°C for the twinned precursor. The atomic scale STEM-HAADF and EDS results confirm the ordering of Zn in the Ta host at the nanometer scale in the shifted material featuring well-ordered Ba 8 ZnTa 6 O 24 slabs intergrown with Ba 3 ZnTa 2 O 9 and Ba 5 Ta 4 O 15 monolayers and anti-phase grain boundaries as planar defects. The pressure-induced twin-shift structural transformation of Ba 8 ZnTa 6 O 24 features the rare constant concentration of the hexagonal stacked layers, which is allowed by the vacancy ordering at the central layers of face-shared octahedral (FSO) trimers avoiding the FSO B-B repulsion, and remarkably the faster cationic ordering kinetics compared with the 2:1 ordered complex perovskites. Although the inclusion of numerous planar defects and the oxidizable atomic defects led to significant p-type conduction and inhomogeneous electrical microstructures, resulting in an extraordinarily high extrinsic dielectric loss for the high-pressure shifted Ba 8 ZnTa 6 O 24 pellet, the intrinsically near-zero τ f could make the shifted Ba 8 ZnTa 6 O 24 perovskite an ideal microwave dielectric resonator candidate if the defects could be eliminated.

high pressure↗
DOE OSTI2025

High Radiation Resistance in the Binary W‐Ta System Through Small V Additions: A New Paradigm for Nuclear Fusion Materials

Abstract Refractory High‐Entropy Alloys (RHEAs) are promising candidates for structural materials in nuclear fusion reactors, where W‐based alloys are currently leading. Fusion materials must withstand extreme conditions, including i) severe radiation damage from energetic neutrons, ii) embrittlement due to H and He ion implantation, and iii) exposure to high temperatures and thermal gradients. Recent RHEAs, such as WTaCrV and WTaCrVHf, have shown superior radiation tolerance and microstructural stability compared to pure W, but their multi‐element compositions complicate bulk fabrication and limit practical use. In this study, it is demonstrated that reducing alloying elements in RHEAs is feasible without compromising radiation tolerance. Herein, two Highly Concentrated Refractory Alloys (HCRAs) − W 53 Ta 44 V 3 and W 53 Ta 42 V 5 (at.%) − were synthesized and investigated. We found that small V additions significantly influence the radiation response of the binary W–Ta system. Experimental results, supported by ab‐initio Monte Carlo simulations and machine‐learning‐driven molecular dynamics, reveal that minor variations in V content enhance Ta–V chemical short‐range order (CSRO), improving radiation resistance in the W 53 Ta 42 V 5 HCRA. By focusing on reducing chemical complexity and the number of alloying elements, the conventional high‐entropy alloy paradigm is challenged, suggesting a new approach to designing simplified multi‐component alloys with refractory properties for thermonuclear fusion applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Origins of Enhanced Ion Transport in Nanostructured Anion-Conducting Polyelectrolytes

Ion-conducting polymer chemistry and microstructure profoundly impact membrane water uptake and ionic conductivity. Water uptake strongly impacts ionic conductivity; yet excess water uptake compromises ion-exchange membrane mechanical properties. Although nanophase separation has been proposed to overcome this trade-off, it is unclear how polymer backbone architecture governs ionic nanostructure and its subsequent impact on water uptake and conductivity. Here, we integrate experiments and molecular dynamics simulations to elucidate the role of backbone chemistry in governing ionic nanostructure, hydration behavior, and ion transport in anion-conducting polyelectrolytes (ACPs). We systematically investigate hydrocarbon polynorbornene (PNB)-based ACPs with three distinct backbone architectures: vinyl-addition polymerization (VAP), ring-opening metathesis polymerization (ROMP), and hydrogenated ROMP. While maintaining comparable ion exchange capacities (IECs) and identical side-chain chemistry, we isolate the effects of backbone structure. We show that nanophase-separated ionic nanostructures originate in the dry state and evolve upon hydration through heterogeneous water uptake, with water preferentially partitioning into ion-rich domains. This nanophase separation arises from a delicate interplay between ionic segregation propensity and the entropic barrier imposed by backbone stiffness. Specifically, flexible backbones intensify attractive ion–ion interactions by reducing the entropic penalty for backbone deformation, promoting nanophase separation, while rigid backbones suppress ionic nanostructure formation. Nanophase-separated ion domains locally concentrate water upon hydration, which in turn enables the connectivity required for fast transport at lower water concentration values. Furthermore, these findings demonstrate that backbone chemistry can be tuned as a design lever to promote nanophase separation and enhance ion transport without excessive water uptake.

Anions↗
DOE OSTI2025

Controlling mechanical properties of laser powder bed fused AlSi10Mg through manipulation of laser scan rotation

The microstructure and mechanical properties of laser powder bed fused (LPBF) AlSi10Mg alloys can be controlled by many processing parameters. This study focuses on the scan rotation angle, α, between adjacent layers, and establishes the relationship between α and tensile behavior of the as-built LPBF-processed AlSi10Mg alloy. Near-full density cubic coupons were manufactured using the same processing parameters but with systematic variation of α from 0° to 90°. Microscopic observations and X-ray diffraction analysis showed that differences among various coupons mainly include orientations of the melt pools with respect to the build direction and development of the crystallographic texture. The α=0° coupon and α=30° coupon showed the highest and lowest texture index, although the overall crystallographic texture was mild. Tensile specimens were manufactured horizontally and vertically using either α=0° or α=30°, but with various first layer laser direction with respect to the build plate. Notably, the α=0° specimen that was tested along the laser scan direction showed the largest yield strength (283 MPa) and highest tensile ductility (10.1 %). Quantitative image analysis and fractography were performed on all specimens. Results showed that the melt pool orientation with respect to the tensile direction affected the tensile behavior across the different specimens. This was closely related to the localized strain distribution within the melt pool and along the melt pool boundary for the different melt pool orientations observed. Further, these results demonstrate that the laser scan rotation angle between layers can be used to fine tune the mechanical properties of LPBF AlSi10Mg alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2021

On the existence of orthorhombic martensite in a near-α titanium base alloy used for additive manufacturing

Additive manufacturing is a state-of-the-art production technology to produce tailor-made and highly complex parts. Among various other alloys, Ti base alloys are frequently used in this manufacturing technique due to their well-balanced properties and their wide range of applications. Allotropic phases and the occurrence of athermal phase transformations are the main reasons why these alloys hold a great development potential and are the basis of extensive use. High cooling rates during manufacturing lead to martensitic phases and the formation of nanometer-sized microstructures resulting in extraordinary strength. Simultaneously, such high cooling rates cause a high amount of lattice defects and the occurrence of residual stresses, which finally may result in delamination effects and cracks. Usually, a common approach to reduce residual stresses during additive manufacturing is to decrease thermal gradients by increasing the heat input or preheating the building platform. Instead of applying the typical approaches to lower thermal gradients, this study deals with the origin of the ‘softer’ orthorhombic martensite by accelerating the solidification process. The implementation of the orthorhombic phase in bulk components was inspired by a new phase transformation herein reported for the first time in the powder material, which also validates the possible occurrence of two martensitic phases in the same alloy. Various sophisticated characterization techniques like high energy and high-temperature X-ray diffraction, high-resolution transmission electron microscopy as well as atom probe tomography were applied to characterize this softer orthorhombic martensitic phase in detail aiming to highlight the opportunities accompanied by this new approach for additive manufacturing of titanium alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Produced Fluid Induced Mineralogy and Elemental Alterations of Caney Shale, Southern Oklahoma

ABSTRACT This study involves batch reactor experiments and subsequent analyses of samples from Caney Shale in the Ardmore Basin of South-Central Oklahoma. Samples include mainly rock cores and cuttings recovered from two wells respectively drilled vertically through and horizontally across the Caney Shale. Mineralogical compositions are obtained by X-Ray Diffraction (XRD) measurements whilst microstructure and elemental distribution are acquired by Scanning Electron Microscopy/Energy Dispersive Spectroscopy (SEM/EDS) respectively. Batch experiments are then conducted using selected rock samples and produced fluid from the Caney Formation. Deionized water is also reacted with some samples to serve as standard. Experiments are conducted at 95°C and ambient pressure for 7 and 30 days to assess the geochemical rock-fluid interactions. Results show rock mineralogical compositions are predominantly quartz, feldspar, carbonates, and clay with minor pyrite. Post-experimental mineralogical changes observed in samples include increased amorphous entities especially within the clay portions of XRD plots and dissolution of feldspar and carbonate minerals and formation of new mineral phases, mostly clays and salts. These are corroborated by EDS elemental analyses which show decreased elemental compositions. The implications of reactions mentioned above include but not limited to, scale formation, clay fines migration and shale softening all of which pose significant permeability impairment on formation over time. INTRODUCTION Shale reservoirs account for a large share of unconventional reservoirs in the world (Lyu et al., 2015). However, ultra-low permeability and high clay compositions pose significant challenges when producing from these reservoirs (Dawuda and Srinivasan, 2022, 2023). Producing from these reservoirs therefore requires horizontal drilling and hydraulic fracturing technologies which have proven their efficacy in generating substantial permeability in reservoirs to ensure production (Fujian et al., 2019; Liu et al., 2018). Even after expensive horizontal drilling and hydraulic fracturing, geochemical reactions between engineered fluids and formation leads to fracture constriction and adversely impact petrophysical properties (permeability and porosity) of the reservoir. These technologies are therefore under constant development and improvement in various aspects to ensure fine tuning for specific reservoirs. Under present conditions, much of the hydrocarbon reserves in unconventional shale reservoirs are left unproduced due to rapid decline in permeability following resumption to production after hydraulic fracturing. It is therefore essential to understand the range of geochemical reactions that cause rapid depletion of permeability after hydraulic fracturing and apply these to each shale reservoir to ensure substantial recovery rates.

Awejori, G. A.↗
DOE OSTI2025

Extending Interfaces in 3D to Achieve Superior Nanoscale Strength in Ti/Nb Nanolaminates

Tuning the atomic-level structure of nanolaminates enables high strength, increased deformability, and the ability to absorb and mitigate damage due to varied crystalline defects, including dislocations. Here, we present the enhanced strength of Ti/Nb nanolaminates containing thick 3D interfaces (3DIs), relative to their chemically abrupt 2D counterparts. We examine the effects of crystallographic alignment and compositional gradients on mechanical behavior via experiments and phase-field-dislocation dynamics (PFDD) modeling. Mechanical testing reveals that nanolaminates containing thicker 3DIs demonstrate a 28% hardness enhancement compared with sharp-interface nanolaminates. PFDD modeling shows that the critical resolved shear stress (CRSS) increases with the 3DI thickness. Gradual compositional transitions in 3DIs were confirmed via scanning transmission electron microscopy and high-resolution transmission electron microscopy, showing sharp crystallographic transitions and a heightened interface topography. The findings establish a positive function between the 3DI thickness and mechanical robustness for hexagonal-closest-packed-containing composites, emphasizing the role of defect–interface interactions in tailoring the mechanical performance and providing a foundation for future interfacial engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Structural and mechanical properties of monolayer amorphous carbon and boron nitride

Amorphous materials exhibit various characteristics that are not featured by crystals and can sometimes be tuned by their degree of disorder (DOD). Here, we report results on the mechanical properties of monolayer amorphous carbon (MAC) and monolayer amorphous boron nitride (maBN) with different DOD. The pertinent structures are obtained by kinetic-Monte-Carlo (kMC) simulations using machine-learning potentials (MLP) with density-functional-theory (DFT)-level accuracy. An intuitive order parameter, namely the areal fraction F x occupied by crystallites within the continuous random network, is proposed to describe the DOD. We find that F x captures the essence of the DOD: Samples with the same F x but different sizes and arrangements of crystallites, obtained using two distinct kMC procedures, have virtually identical radial distributions functions as well as bond-length and bond-angle distributions. Furthermore, by simulating the fracture process with molecular dynamics, we found that the mechanical responses of MAC and maBN before fracture are mainly determined by F x and are insensitive to the sizes and specific arrangements and to some extent the numbers and area distributions of the crystallites. The behavior of cracks in the two materials is analyzed and found to mainly propagate in meandering paths in the CRN region and to be influenced by crystallites in distinct ways that toughen the material. Furthermore, the present results reveal the relation between structure and mechanical properties in amorphous monolayers and may provide a universal toughening strategy for 2D materials.

2-dimensional systems↗