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NASA NTRS1978

Interdisciplinary research and development on the effects of the nature and properties of ceramic materials in the design of advanced structural components

An educational development and supportive research program on ceramic materials established to advance design methodology, improve materials, and develop engineers knowledgable in design with and use of high performance ceramic materials is described. Emphasis is on the structures and related materials problems in a ceramic turbine engine, but applications in coal gasification, solar conversion, and magnetohydrodynamic technologies are considered. Progress of various research projects in the areas of new materials, processing, characterization, and nondestructive testing is reported. Fracture toughness determination, extended X-ray absorption fine structure measurements, and grain boundary effects in beta-alumina are among the topics covered.

Source record↗

DOE OSTI2025

Accelerating effects of galvanic corrosion and dissimilar materials on the corrosion of 316H in NaCl-MgCl2 salt

Corrosion of materials presents a significant challenge for the long-term operation of molten salt reactors. This study aims to identify the most effective techniques for evaluating the corrosion performance of materials in molten salts, with a focus on the effects of galvanic corrosion and dissimilar materials. A reliable testing methodology for assessing material corrosion in molten chloride salts has been successfully developed. The corrosion of Alloy 316H in molten NaCl-MgCl2 salt was found to be significantly accelerated by galvanic corrosion. Additionally, the presence of dissimilar materials resulted in a slight increase in the corrosion rate of Alloy 316H in NaCl-MgCl2 salt. Microstructural characterization was utilized to understand the corrosion behavior of test samples under different conditions. Common trends observed across samples include chromium depletion and iron enrichment near corroded surfaces. Molybdenum enrichment along grain boundaries and corrosion surfaces was also frequently noted.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1988

Hot corrosion of ceramic engine materials

A number of commercially available SiC and Si3N4 materials were exposed to 1000 C in a high velocity, pressurized burner rig as a simulation of a turbine engine environment. Sodium impurities added to the burner flame resulted in molten Na2SO4 deposition, attack of the SiC and Si4N4 and formation of substantial Na2O-x(SiO2) corrosion product. Room temperature strength of the materials decreased. This was a result of the formation of corrosion pits in SiC, and grain boundary dissolution and pitting in Si3N4. Corrosion regimes for such Si-based ceramics have been predicted using thermodynamics and verified in rig tests of SiO2 coupons. Protective mullite coatings are being investigated as a solution to the corrosion problem for SiC and Si3N4. Limited corrosion occurred to cordierite (Mg2Al4Si5O18) but some cracking of the substrate occurred.

Fox, Dennis S.↗

DOE OSTI2025

Chromium-doped uranium dioxide fuels: A review

UO 2 doped with parts per million CR 2 O 3 powder is considered a potential near term accident tolerant fuel candidate. Here, the results of decades of industry and academic research into Cr-doped UO 2 are analyzed and their shortcomings are critiqued. Focusing on the incorporation mechanisms of Cr into the fuel matrix, we explore a mechanistic understanding of the characteristic properties of Cr-doped UO 2 , notably, enhanced fission gas retention attributed to enlarged grain sizes following sintering, along with marginal improvements in the thermophysical properties. The findings of recent X-ray Adsorption Near Edge Spectroscopy studies were compared and put into conversation with historic data regarding the incorporation of Cr in UO 2 . On the basis of defect mechanisms, the case is made for the substitutional incorporation of Cr governing the lattice solubility but not the enhanced U diffusivity. Instead, Cr/CR 2 O 3 redox chemistry in a well-defined oxygen potential explains the differences in the U diffusivity and O/M ratio. The primary mechanism of doping enhanced grain growth is found to be liquid assisted sintering due to a CRO (1) eutectic phase at the grain boundaries. The role of inhomogeneities in Cr concentration in UO 2 at various length scales across the materials microstructure is highlighted and connected to promising experimental and modeling work to fill in the gaps in the current understanding of Cr-doped UO 2 . The review considers both the open scientific questions and engineering applications to illustrate the deep connections between the practice and theory in the design of accident tolerant nuclear fuels. In conclusion, the review ends with an outline of future works that combine meticulous irradiation studies and high resolution experiments with next generation modeling and simulations techniques empowered by machine learning advances to accelerate the fabrication and adoption of Cr-doped UO 2 light water reactors.

Cleveland, Mack Wesley [Massachusetts Inst. of Tec↗

DOE OSTI2024

Machine Learning Aided Modeling of Granular Materials: A Review

Artificial intelligence (AI) has become a buzzy word since Google’s AlphaGo beat a world champion in 2017. In the past five years, machine learning as a subset of the broader category of AI has obtained considerable attention in the research community of granular materials. This work offers a detailed review of the recent advances in machine learning-aided studies of granular materials from the particle-particle interaction at the grain level to the macroscopic simulations of granular flow. This work will start with the application of machine learning in the microscopic particle-particle interaction and associated contact models. Then, different neural networks for learning the constitutive behaviour of granular materials will be reviewed and compared. Finally, the macroscopic simulations of practical engineering or boundary value problems based on the combination of neural networks and numerical methods are discussed. We hope readers will have a clear idea of the development of machine learning-aided modelling of granular materials via this comprehensive review work.

42 ENGINEERING↗

DOE OSTI2025

Development of Predictive Model for Accurate Rupture Time from Multi-Axial Creep in Alloy 709 with Physics-Based Simulations

A physics-based model is developed to predict multiaxial creep behavior in Alloy 709 (A709), an advanced austenitic stainless steel intended for high-temperature applications such as Sodium Fast Reactors (SFRs). Compared to conventional stainless steels like 316H, A709 offers superior high-temperature performance; however, comprehensive data on its multiaxial creep response remain limited. To address this gap, a crystal plasticity finite element (CPFE) framework is used to simulate the deformation and failure mechanisms of A709 under multiaxial loading conditions. The model incorporates an extended Hu-Cocks dislocation creep formulation that accounts for precipitation effects, along with the Sham–Needleman model to capture grain boundary cavitation-driven failure. These advanced constitutive models enable a detailed understanding of the interplay between microstructural evolution and macroscopic creep response. Furthermore, the study evaluates the predictive accuracy of various effective stress measures in estimating creep rupture life, leveraging simulated multiaxial creep data. The findings provide critical insights into the applicability of different stress measures for engineering design and life prediction of A709 components operating under complex loading conditions. This work contributes to improving the reliability of high-temperature structural components by advancing predictive modeling capabilities for advanced austenitic steels.

Alloy 709↗

DOE OSTI2025

Micromechanical Surrogate Machine Learning Model for Creep Deformation Modeling

Process variability during the manufacture of gas turbine engine hot section components can significantly affect the material’s resulting microstructure. In casting, for instance, geometric variation within a component (thin sections versus thick sections, radial location) influences cooling rates and the resulting grain size. The high temperature creep response is known to be sensitive to grain size owing to a diffusional creep mechanism which occurs more readily along grain boundaries. Microstructural variation correspondingly drives mechanical behavior which propagates into component scale performance uncertainty. These factors are essential when planning inspection, maintenance, and repair strategies within a reliability framework. These benefits provide opportunities to increase overall energy efficiency through refined margins. Critically, there is an opportunity to bolster existing data-driven reliability models using physics-driven process-structure-property relations. Here we present recent work establishing a framework for evaluating the probabilistic creep performance of high-temperature materials. A novel microstructure-sensitive crystal plasticity finite element model is established that captures both grain boundary and crystallographic deformation effects. The computationally expensive physics model is calibrated using a statistical approach and this high-fidelity model is subsequently used to train a computationally efficient machine learning surrogate model. The surrogate model is essential for sampling a large ensemble of simulated structure-property pair results. The ensemble data are then mined to extract salient trends to be incorporated into a microstructure-sensitive reliability model. The proposed approach represents a novel way to capture microstructure-sensitive trends from physics-based models within a modern reliability framework.

Fernandez-Zelaia, Patxi [ORNL]↗

NASA NTRS1972

Diffusion bonding and its application to manufacturing

In its simplest form diffusion bonding is accomplished by placing clean metal surfaces together under a sufficient load and heating. The natural interatomic attractive force between atoms transforms the interface into a natural grain boundary. Therefore, in principle, the properties of the bond area are identical to those of the parent metal. Other advantages of diffusion bonding over conventional methods of bonding include freedom from residual stresses, excessive deformation, foreign metals, or changed crystal structures. Stainless steels, nickel-base superalloys, and aluminum alloys have all been successfully joined. Complex hardware, including integrated flueric devices, jet engine servovalves, and porous woven structures have been fabricated. The processing involved is discussed, along with such theoretical considerations as the role of metal surfaces, the formation of metal contact junctions, and the mechanisms of material transport in diffusion bonding.

Spurgeon, W. M.↗

DOE OSTI2025

Computational materials reliability assessment of hydrogen fueled gas turbine power generation engines

The use of blended fuel sources in land based gas turbine engines drives variations in the resulting operational profile (temperatures and pressures) which can impact engine reliability. Furthermore, variability in the manufacture of components affects the resulting microstructure which directly impacts material performance and reliability. Currently, data-driven models are typically used for maintaining and inspecting fleets of engines. Without explicitly capturing material and operational sources of variability conservatism must be used in developing component-level reliability models. Therefore, there exists an opportunity to use information from materials-scale physics models to better inform reliability modeling and reduce conservatism; the impact is more cost-efficient operation and maintenance of current and future fleets. Specifically, this work establishes a computational framework for evaluating the probabilistic high temperature creep performance of hot-section Ni-based superalloys where uncertainty comes from both microstructural and operational variability. A novel high-fidelity physics model which phenomenologically captures grain-boundary sensitive phenomena has been established. A probabilistic calibration procedure was used to calibrate the model and capture uncertainty in the parameterized model coefficients. A design of experiments methodology was established for identifying informative microstructural digital representations for suitable for forward model evaluation. Results show that training a machine-learning surrogate using this design criteria outperforms random selection of microstructural representations. Finally, two surrogate models were developed: (1) a deterministic surrogate model which predicts the local field response given microstructure, constitutive model parameters, and operating conditions (stress, temperature) and (2) a probabilistic model, where uncertainty comes from constitutive law uncertainty, built using denoising diffusion probabilistic models which samples responses given (1) microstructure and (2) operating conditions. These surrogate models enable partner Siemens Energy to rapidly perform UQ analysis specific to creep deformation across a range of microstructures and operating conditions. The impact is that these ML and physics codes can be used to establish more advanced reliability models for the inspection, servicing, and maintenance of land based gas turbine engines.

36 MATERIALS SCIENCE↗

NASA NTRS2002

Creep Behavior of Near-Stoichiometric Polycrystalline Binary NiAl

New and published constant load creep and constant engineering strain rate data on near-stoichiometric binary NiAl in the intermediate temperature range 700 to 1300 K are reviewed. Both normal and inverse primary creep curves are observed depending on stress and temperature. Other characteristics relating to creep of NiAl involving grain size, stress and temperature dependence are critically examined and discussed. At stresses below 25 MPa and temperatures above 1000 K, a new grain boundary sliding mechanism was observed with n approx. 2, Qc approx. 100 kJ/ mol and a grain size exponent of about 2. It is demonstrated that Coble creep and accommodated grain boundary sliding models fail to predict the experimental creep rates by several orders of magnitude.

Raj, S. V.↗

DOE OSTI2026

Hierarchical microstructure of Yb-filled skutterudites through ultrasonically atomized spherical powders for enhanced thermoelectric performance

Hierarchical microstructures are widely explored as a strategy to reduce lattice thermal conductivity in thermoelectric materials while preserving favorable electronic transport. Here we demonstrate that ultrasonic atomization of precursor powders provides an intrinsic pathway to generate such architectures in n-type Yb0.3Co4Sb12 skutterudites. Materials were synthesized by both conventional sealed-ampoule and ultrasonic atomization routes, each yielding essentially single-phase skutterudite after densification. However, the atomized spherical powders undergo a distinct reaction-driven microstructural evolution during thermal treatment prior to densification. Electron microscopy reveals that the skutterudite phase within the particles induces swelling, cracking, and fragmentation of the droplets before consolidation. Multimodal structural and microstructural characterizations show that densification of these fragmented powders produces a hierarchical microstructure consisting of submicron grains, micrometer-scale faceted crystallites, and powder-derived domains separated by oxide-decorated boundaries. Comprehensive thermoelectric transport measurements evidence that this multiscale architecture lowers the lattice thermal conductivity while maintaining favorable electronic transport, leading to an average ~10% enhancement in the thermoelectric figure of merit. Complementary 121Sb Mössbauer spectroscopy further indicates lattice softening in the atomized material. These results demonstrate that ultrasonic atomization provides an effective route to engineer hierarchical microstructures in skutterudite thermoelectrics and offers a promising strategy for tailoring thermal transport in energy-conversion materials.

Bouteiller, Hugo [ORNL] (ORCID:0009000421322962)↗

DOE OSTI2025

Dynamic Atomistic Polar Structure Underpins Ultrahigh Linear Electro-Optic Coefficient in Transparent Ferroelectric Ceramics

Transparent ferroelectrics with high linear electro-optic (EO) coefficients are critical for advanced electro-optical devices. However, achieving optical transparency in ferroelectric ceramics remains challenging due to visible light scattering caused by defects such as domain walls, grain boundaries, and pores. Here, we report the successful fabrication of transparent ferroelectric ceramics through innovative chemical composition design and an advanced two-step sintering process in the La-doped Pb(Mg 1/3 Nb 2/3 )O 3 –PbTiO 3 system. The optical transparency, which is near the theoretical upper limit, can be attributed to the wide band gap and the minimization of light scattering of defects. By minimizing porosity and engineering grain/domain sizes to differ significantly from the wavelengths of visible light, we suppress scattering, achieving optical transparency near the theoretical upper limit. Strikingly, these ceramics exhibit an ultrahigh linear EO coefficient of ∼1417 pm/V, over 65 times greater than that of LiNbO 3 single crystals, the current industry standard. We attribute this exceptional performance to dynamic atomistic polar structures within switchable, thermally stable domains, which enhance electronic polarization sensitivity. This mechanism is corroborated by dielectric spectroscopy, high-resolution transmission electron microscopy and simulation. Our findings offer insights into the design of cost-effective transparent materials with exceptional EO properties, paving the way for next-generation electro-optical devices.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Σ3(111) Grain Boundaries Accelerate Hydrogen Insertion into Palladium Nanostructures

Grain boundaries (GBs) are frequently implicated as key defect structures facilitating metal hydride formation, yet their specific role remains poorly understood due to their structural complexity. Here, we investigate hydrogen insertion in Pd nanostructures enriched with well-defined Σ3(111) GBs (Pd GB ) synthesized via electrolysis-driven nanoparticle assembly. In situ synchrotron X-ray diffraction reveals that Pd GB exhibits dramatically accelerated hydriding and dehydriding kinetics compared with ligand-free and ligand-capped Pd nanoparticles with similar crystallite sizes. Strain mapping using environmental transmission electron microscopy shows that strain is highly localized at GBs and intensifies upon hydrogen exposure, indicating preferential hydrogen insertion along GB sites. Density functional theory calculations provide mechanistic insight supporting these findings, showing that hydrogen insertion near Σ3(111) GBs is energetically more favorable and that tensile strain lowers insertion barriers. Furthermore, these results provide atomic-level insights into the role of GBs in hydride formation and suggest new design strategies for GB-engineered Pd-based functional materials.

Anions↗

DOE OSTI2025

PtCoO 2 for Scaled Interconnects

Copper (Cu) interconnects are an increasingly important bottleneck in integrated circuits due to energy consumption and latency caused by the notable increase in Cu resistivity as dimensions decrease, primarily due to electron scattering at surfaces. Herein, the potential of a directional conductor, PtCoO 2 , which has a low bulk resistivity and a distinctive anisotropic structure that mitigates electron surface scattering is showcased. Thin films of PtCoO 2 of various thicknesses are synthesized by molecular beam epitaxy (MBE) coupled with a postdeposition annealing process and the superior quality of PtCoO 2 films is demonstrated by multiple characterization techniques. The thickness‐dependent resistivity curve illustrates that PtCoO 2 significantly outperforms effective Cu (Cu with TaN barriers) and Ru in resistivity below 20.0 nm with a more than 6x reduction compared to effective Cu below 6.0 nm, having a value of only 6.32 μΩ cm at 3.3 nm. It is determined that grain boundary scattering can still be improved for even lower resistivities in this material system through a combination of experiments and theoretical simulations. PtCoO 2 is therefore a highly promising alternative material for future interconnect technologies promising lower resistivities, better stability, and significant improvements in energy efficiency and latency for advanced integrated circuits.

Li, Yansong [Department of Electrical Engineering ↗

NASA NTRS2022

Thermochemical Degradation of HfSiO4 by Molten CMAS

The thermochemical degradation of hafnium silicate (HfSiO4) was investigated with a molten calcium-magnesium-aluminosilicate (CMAS) glass relevant to gas turbine engine applications. Sintered HfSiO4 coupons were fabricated, within which wells were drilled and filled with CMAS glass powder at a loading of ~35 mg/cm2. Samples were heat treated at1200°C, 1300°C, 1400°C, and 1500°C for 1 hour, 10 hours, and 50 hours. At 1200°C and1300°C, slow formation of a Ca2HfSi4O12 cyclosilicate phase was observed at the HfSiO4-CMASinterface. At 1300°C and higher, rapid infiltration of CMAS into the material along the grain boundaries was observed. Initial conjecture into CMAS degradation mechanisms of HfSiO4 are presented herein.

CMAS↗

NASA NTRS2008

Effect of Excess Lead and Bismuth Content on the Electrical Properties of High-Temperature Bismuth Scandium Lead Titanate Ceramics

Aeronautic and aerospace applications require piezoelectric materials that can operate at high temperatures. The air-breathing aeronautic engines can use piezoelectric actuators for active combustion control for fuel modulation to mitigate thermo-acoustic instabilities and/or gas flow control to improve efficiency. The principal challenge for the insertion of piezoelectric materials is their limitation for upper use temperature and this limitation is due low Curie temperature and increasing conductivity. We investigated processing, microstructure and property relationship of (1-x)BiScO3-(x)PbTiO3 (BS-PT) composition as a promising high temperature piezoelectric. The effect of excess Pb and Bi and their partitioning in grain boundaries were studied using impedance spectroscopy, ferroelectric, and piezoelectric measurement techniques. Excess Pb addition increased the grain boundary conduction and the grain boundary area (average grain size was 24.8 m, and 1.3 m for compositions with 0at.% and 5at.% excess Pb, respectively) resulting in ceramics with higher AC conductivity (tan d= 0.9 and 1.7 for 0at.% and 5at.% excess Pb at 350 C and at 10kHz) that were not resistive enough to pole. Excess Bi addition increased the resistivity (rho= 4.1x10(exp 10) Omega cm and 19.6 x10(exp 10) Omega.cm for compositions with 0at.% and 5at.% excess Bi, respectively), improved poling, and increased the piezoelectric coefficient from 137 to 197 pC/N for 5at.% excess Bi addition. In addition, loss tangent decreased more than one order of magnitude at elevated temperatures (greater than 300 C). For all compositions the activation energy of the conducting species was similar (approximately equal to 0.35-0.40 eV) and indicated electronic conduction.

Sehirlioglu, Alp↗

NASA NTRS1983

Creep fatigue life prediction for engine hot section materials (isotropic)

The Hot Section Technology (HOST) program, creep fatigue life prediction for engine hot section materials (isotropic), is reviewed. The program is aimed at improving the high temperature crack initiation life prediction technology for gas turbine hot section components. Significant results include: (1) cast B1900 and wrought IN 718 selected as the base and alternative materials respectively; (2) fatigue test specimens indicated that measurable surface cracks appear early in the specimen lives, i.e., 15% of total life at 871 C and 50% of life at 538 c; (3) observed crack initiation sites are all surface initiated and are associated with either grain boundary carbides or local porosity, transgrannular cracking is observed at the initiation site for all conditions tested; and (4) an initial evaluation of two life prediction models, representative of macroscopic (Coffin-Mason) and more microscopic (damage rate) approaches, was conducted using limited data generated at 871 C and 538 C. It is found that the microscopic approach provides a more accurate regression of the data used to determine crack initiation model constants, but overpredicts the effect of strain rate on crack initiation life for the conditions tested.

Moreno, V.↗

NASA NTRS2013

Calcium-Magnesium-Aluminosilicate (CMAS) Reactions and Degradation Mechanisms of Advanced Environmental Barrier Coatings

The thermochemical reactions between calcium-magnesium-aluminosilicate- (CMAS-) based road sand and several advanced turbine engine environmental barrier coating (EBC) materials were studied. The phase stability, reaction kinetics and degradation mechanisms of rare earth (RE)-silicates Yb2SiO5, Y2Si2O7, and RE-oxide doped HfO2 and ZrO2 under the CMAS infiltration condition at 1500 C were investigated, and the microstructure and phase characteristics of CMAS-EBC specimens were examined using Scanning Electron Microscopy (SEM) and X-ray Diffraction (XRD). Experimental results showed that the CMAS dissolved RE-silicates to form crystalline, highly non-stoichiometric apatite phases, and in particular attacking the silicate grain boundaries. Cross-section images show that the CMAS reacted with specimens and deeply penetrated into the EBC grain boundaries and formed extensive low-melting eutectic phases, causing grain boundary recession with increasing testing time in the silicate materials. The preliminary results also showed that CMAS reactions also formed low melting grain boundary phases in the higher concentration RE-oxide doped HfO2 systems. The effect of the test temperature on CMAS reactions of the EBC materials will also be discussed. The faster diffusion exhibited by apatite and RE-doped oxide phases and the formation of extensive grain boundary low-melting phases may limit the CMAS resistance of some of the environmental barrier coatings at high temperatures.

Ahlborg, Nadia L.↗