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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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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Corrosion test of HTGR graphite with SIC coating - 18671

The application of SiC composite as a corrosion-resistive coating of graphite remains an important task for HTGR. Different methods and technologies have been developed for SiC-coatings of fuel and graphite frames to reduce their chemical corrosion/spraying and sorption capacity with respect to hydrogen. The use of such a coating would lead to some stabilization of the structure of carbon formations and their properties, which are changing in almost all HTGR operational regimes. This paper presents a study of the chemical interaction of the SiC gradient coating of the high-density IG-110 graphite with H{sub 2}O, O{sub 2}, CH{sub 4}, H{sub 2}, at pressures 1 and 100 Pa in a temperature range up to 1400 deg. C. The experiments at 100 Pa were conducted using mass spectrometry registration of time dependencies of partial pressure changes of the gas mixture, keeping the sample at a constant temperature (integral mode). Similar registrations at 1 Pa of moisture were made in differential mode (under continuous pump out) with 10 deg. C/min heating/cooling rate. The experimental results and microstructural study made it possible to get the parameters and peculiarities of the passive and the active corrosions of SiC and draw some conclusions about the level of the reduction of gas interaction with the bulk graphite due to SiC coating (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Advanced EXAFS analysis techniques applied to the L -edges of the lanthanide oxides

The unique properties of the lanthanide (Ln) elements make them critical components of modern technologies, such as lasers, anti-corrosive films and catalysts. Thus, there is significant interest in establishing structure–property relationships for Ln-containing materials to advance these technologies. Extended X-ray absorption fine structure (EXAFS) is an excellent technique for this task considering its ability to determine the average local structure around the Ln atoms for both crystalline and amorphous materials. However, the limited availability of EXAFS reference spectra of the Ln oxides and challenges in the EXAFS analysis have hindered the application of this technique to these elements. The challenges include the limited k-range available for the analysis due to the superposition of L-edges on the EXAFS, multielectron excitations (MEEs) creating erroneous peaks in the EXAFS and the presence of inequivalent absorption sites. Herein, we removed MEEs to model the local atomic environment more accurately for light Ln oxides. Further, we investigated the use of cubic and non-cubic lattice expansion to minimize the fitting parameters needed and connect the fitting parameters to physically meaningful crystal parameters. The cubic expansion reduced the number of fitting parameters but resulted in a statistically worse fit. The non-cubic expansion resulted in a similar quality fit and showed non-isotropic expansion in the crystal lattice of Nd 2 O 3 . In total, the EXAFS spectra and the fits for the entire set of Ln oxides (excluding promethium) are included. The knowledge developed here can assist in the structural determination of a wide variety of Ln compounds and can further studies on their structure–property relationships.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials response under hypersonic flow conditions probed by multi-modal diagnostics in a benchtop wind tunnel

In this LDRD “Materials response under hypersonic flow conditions probed by multi-modal diagnostics in a benchtop wind tunnel” a peer-reviewed lab-scale hypersonic wind tunnel (WT) was planned to be assembled in-house, along with time and space resolved and related flow and materials diagnostics to derive high quality measurements and the science that is able to inform the development of our modeling and simulation codes for the hypersonic regime. The baseline capability to achieve Mach 3 flow was scheduled to be completed in Q4 2020, in the first year of the LDRD. However due to the COVID-19 delays and travel restrictions starting in March, 2020 this task could not be completed to carry out the materials response studies in-house, or those planned with external partners that were engaged during this LDRD (NASA Langley, NASA Ames, Texas A&M university, and Virginia Tech). Still, using our hypersonic computational fluid simulation codes, many of the hypersonic components have been designed (for Mach 3, 5, and 7) and procured (or in procurement phase), and a new dedicated hypersonic laboratory was facilitized, 2 WT test sections have been manufactured, and a Mach 3 nozzle was 3D printed for prototyping. In parallel, unique materials diagnostics have been tested under static conditions and fully specified and awaiting validation in our partner facilities. Due to the new hypersonic initiative announced in January, 2020 we proposed a related scope increase in hypersonics research requiring energy interactions and new diagnostics well beyond what could be supported by an LDRD ER. A decision was made to end the current LDRD ER and formally propose a new LDRD SI that leverages the current effort, which will be starting in FY21. As a result of the uniqueness of this LDRD work, our early efforts have been encouraged and well received in the hypersonic research community, and is now part of multiple unsolicited internal and external project proposals expected to be funded in the coming years, which is encouraging to make LLNL a leader in experimentally probing extreme physics of local energetics critical to hypersonics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Computational synthesis of 2D materials: A high-throughput approach to materials design

2D materials find promising applications in next-generation devices, however, large-scale, low-defect, and reproducible synthesis of 2D materials remains a challenging task. Here, to assist in the selection of suitable substrates for the synthesis of as-yet hypothetical 2D materials, we have developed an open-source high-throughput workflow package, Hetero2d, that searches for low-lattice mismatched substrate surfaces for any 2D material and determines the stability of these 2D-substrate heterostructures using density functional theory (DFT) simulations. Hetero2d automates the generation of 2D-substrate heterostructures, the creation of DFT input files, the submission and monitoring of computational jobs on supercomputing facilities, and the storage of relevant parameters alongside the post-processed results in a MongoDB database. We demonstrate the capability of Hetero2d in identifying stable 2D-substrate heterostructures for four 2D materials, namely 2H-MoS 2 , 1T- and 2H-NbO 2 , and hexagonal-ZnTe, considering 50 cubic elemental substrates. We find Cu, Hf, Mn, Nd, Ni, Pd, Re, Rh, Sc, Ta, Ti, V, W, Y, and Zr substrates sufficiently stabilize the formation energies of these 2D materials, with binding energies in the range of ~0.1–0.6 eV/atom. Upon examining the z-separation, the charge transfer, and the electronic density of states at the 2D-substrate interface, we find a covalent type bonding at the interface which suggests that these substrates can be used as contact materials for the 2D materials. Hetero2d is available on GitHub as an open-source package under the GNU license.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Precise Pore Engineering of fcu–Type Y–MOFs for One–Step C 2 H 4 Purification from Ternary C 2 H 6 /C 2 H 4 /C 2 H 2 Mixtures

The purification of C 2 H 4 from C 2 H 6 /C 2 H 4 /C 2 H 2 mixtures is of great significance in the chemical industry for C 2 H 4 production but remains a daunting task. Guided by powerful reticular chemistry principles, herein a systematic study is carried out to engineer pore dimensions and pore functionality of fcu-type Y-based metal–organic frameworks (Y-MOFs) through the construction of a series of eight new structures using linear dicarboxylate linkers with different length and functional groups. This study illustrates how delicate changes in pore size and pore surface chemistry can effectively influence the adsorption preference of C 2 H 6 , C 2 H 4 , and C 2 H 2 by the MOFs. Importantly, clear relations between pore size/pore surface polarity and C 2 adsorption selectivities of this series of MOFs are established. In particular, HIAM-326 built on a linker decorated with trifluoromethoxy group shows notably preferential adsorption of C 2 H 6 and C 2 H 2 over C 2 H 4 , with balanced C 2 H 2 /C 2 H 4 and C 2 H 6 /C 2 H 4 selectivities. Furthermore, this endows the compound with the capability of one-step purification of C 2 H 4 from C 2 H 6 /C 2 H 4 /C 2 H 2 ternary mixtures, which is validated by breakthrough measurements where high purity C 2 H 4 (99.9%+) can be obtained directly from the separation column. Its adsorption thermodynamics and underlying selective adsorption mechanisms are further revealed by ab initio calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

FWP FEAA149: “Next Generation Environmental Barrier Coatings”

Environmental barrier coatings (EBCs) are required coatings for utilization of SiC/SiC ceramic matrix composite (CMC) components in gas turbines, where the EBC represents the life-limiting factor for such components. EBC/CMC systems have shown success in aero-engine applications with increased turbine inlet temperatures and improved efficiencies, which are achieved through higher temperature stability, lower density, and decreased reliance on cooling air compared to traditional superalloys. While industrial gas turbines (IGTs) do not currently utilize SiC/SiC CMCs, the current shift towards low-carbon or carbon-free fuel sources for power generation could result in a need for EBC/CMC components with higher temperature capabilities. In this work, three tasks were outlined to improve understanding of EBC lifetimes to encourage use in IGTs with carbon-free fuel such as hydrogen: 1. Define the bond coating oxidation kinetics and EBC failure criteria, 2. Measure thermal expansion coefficients of each layered material, and 3. Perform advanced characterization and modeling to assess EBC lifetimes. Cyclic steam oxidation tests were conducted on various EBC/Si/SiC chemistries and EBC/SiC architectures to define substrate oxidation kinetics and EBC failure modes. An open-source code was developed to quantify the undulating thermally grown oxide thickness with thousands of measurements from specimen cross-section images. Bond coating oxidation kinetics were determined and used to develop a kinetic and thermodynamic model for predicting EBC lifetimes. High-temperature Raman spectroscopy was utilized for determining the SiO 2 thermally grown oxide phase transformation as the life-limiting feature for EBCs. Model efforts supported the claim that the SiO 2 phase transformation causes elevated stress during thermal cycling with associated cracking that decreases the adhesion strength of the EBC, eventually resulting in coating spallation. The finite element model subroutine will be made publicly available upon internal review. Further development of an EBC lifetime model for IGTs involves definition of a critical SiO 2 thickness for EBC spallation and must also consider both environmental (gas velocity, pressure, etc.) and specimen (EBC dopants, layer architectures, etc.) effects into predicted bond coating oxidation kinetics for long-lifetime components.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Photochemical micromotor of eccentric core in isotropic hollow shell exhibiting multimodal motion behavior

Adaptive motion behavior in response to different environmental stimuli is ubiquitous in biology and enables creatures to achieve a diversity of complex tasks, but not typically observed in synthetic systems. In this report we propose a design of chemically-powered micromotors actively performing multimodal motion behaviors with the external stimulus changing. They have isotropic outer surfaces but inherent inner mass asymmetry, such as eccentric core-in-hollow shell TiO 2 (E-TiO 2 ) microspheres. Their motion behavior can be spontaneously transformed among random Brownian propulsion (stochastic walk), negative phototaxis (moving against incident light), and negative photogravitaxis (moving against gravity) when the light intensity, illumination direction, or fuel concentration change. At a low light intensity and/or low H 2 O 2 fuel concentration, the E-TiO 2 micromotors perform directional movement away from light based on the dominated diffusiophoresis by the photocatalytic reaction over the isotropic shell. With the increase of light intensity or fuel concentration, there are more and more photons or fuels to reach the eccentric core and the contribution of the photocatalytic reaction over it to the diffusiophoresis gradually becomes dominant. In this case, the E-TiO 2 micromotors perform stochastic walks near the substrate due to their Brownian random rotational reorientations. The micromotors are single component, have low density, and can be synthesized in a large scale and at a low cost. This work will facilitate the development of multifunctional micro/nanomotors with varying behaviors and functions depending on environmental cues, e.g., enabling efficient search and delivery operations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Application-specific machine-learned interatomic potentials: exploring the trade-off between DFT convergence, MLIP expressivity, and computational cost

Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to ab initio molecular dynamics (MD) simulations. However, fitting high-quality MLIPs remains a challenging, time-consuming, and computationally intensive task where numerous trade-offs have to be considered, e.g., How much and what kind of atomic configurations should be included in the training set? Which level of ab initio convergence should be used to generate the training set? Which loss function should be used for fitting the MLIP? Which machine learning architecture should be used to train the MLIP? The answers to these questions significantly impact both the computational cost of MLIP training and the accuracy and computational cost of subsequent MLIP MD simulations. In this study, we use a configurationally diverse beryllium dataset and quadratic spectral neighbor analysis potential. We demonstrate that joint optimization of energy versus force weights, training set selection strategies, and convergence settings of the ab initio reference simulations, as well as model complexity can lead to a significant reduction in the overall computational cost associated with training and evaluating MLIPs. This opens the door to computationally efficient generation of high-quality MLIPs for a range of applications which demand different accuracy versus training and evaluation cost trade-offs.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Chemistry and Reactivity of Oxide Films on Aluminum Clad Test Reactor Fuels

This paper describes recent work performed to assess the degradation of aluminum spent nuclear fuel (ASNF) as part of an ongoing Department of Energy project. As part of a multi-task effort, this paper specifically describes efforts initiated in 2018 to better understand chemical phenomena and degradation in ASNF). In this paper experimental and modeling activities are described. The modeling effort presents initial results in two areas potentially influencing stability. Using an established electrolyte model based on experimental data, the solubility of aluminum as a function of temperature and pH was examined. This work describes interesting results for the minimum pH providing relevant data that was not available from the literature. It was found that solubility increases with temperature and that the minimum pH shifts to low pH with increase in temperature. The second area involves understanding the metallurgy of aluminum alloys during fuel drying. In this study, the temperature range from 100°C to 300°C was analyzed. Thermodynamic models predict that AA1100 will not experience significant phase changes while the more highly alloyed AA6061 and AA5052 may experience significant phase changes. These thermodynamic measurements establish a potential for phase changes during drying, however they do not predict the kinetics for such processes. Phase 1 of the experimental program has initiated and results are forthcoming. The test program will examine aluminum oxidation under anticipated dry storage conditions (temperature and humidity). Examination of localized corrosion due to tight crevices and galvanic contact (with stainless steel) will be included. Finally, water deliquescence will be assessed using thermogravimetric analysis with dynamic humidity profiles.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Framework for X-ray mirror surface shape fitting

For accurate characterization of grazing-incidence X-ray mirrors, we present a comprehensive framework to fit measured surface shapes (either slope or height) of X-ray mirrors used in synchrotron radiation and free-electron laser facilities. We summarize the closed-form expressions of some typical surface shapes of X-ray mirrors including elliptic cylinders, hyperbolic cylinders, ellipsoids, hyperboloids, and diaboloids. This framework is composed of four layers: definition of standard shapes with closed-form expressions, generation of theoretical surface with pose parameters (six degrees of freedom defining an object's position and orientation relative to a coordinate system), parameter optimization with the ability to select which parameters are fit and which are held constant, and the development of user-friendly fitting function wrappers for particular fitting tasks. A few practical fitting examples are demonstrated to verify the effectiveness of the proposed fitting framework. We discuss the physical meanings of the fitting parameters, and provide several examples using the elliptic cylinder and ellipsoid shapes to highlight some features of the framework. Moreover, we provide the presented framework as open-source codes (MATLAB and Python codes available at https://github.com/nsls2omf/xmf) to the community to encourage academic collaboration and further improvements.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Highly Efficient Separation/Recycling Palladium(II) Ions from Aqueous Solutions by Silica Gel-Coated Graphene Oxide Modified with Mercapto Groups

The separation and recovery of precious metals from secondary resources is an extremely important and challenging task. Herein, a novel sorbent is successfully prepared by chemical grafting and utilized for the extraction and separation of Pd(II) ions from aqueous solutions. Various characterization techniques, including Fourier transform infrared spectroscopy, scanning electron microscopy, Brunauer–Emmett–Teller, X-ray photoelectron spectroscopy, and element analysis, are employed to study the structure, morphology, porous nature, and chemical composition of the as-prepared SiO{sub 2}@GO-SH nanocomposites. The adsorption of Pd(II) ions on the SiO{sub 2}@GO-SH can be described by the pseudo-second-order model and Langmuir isotherm model. The adsorption equilibrium has been attained within 90 min and the maximum adsorption capacity of 423.2 mg g{sup −1} was attained at pH 3.5 and T = 308 K. The results reveal that SiO{sub 2}@GO-SH exhibits an excellent adsorption performance towards Pd(II) ions. In addition, we have proposed the adsorption mechanism for Pd(II) ions on the SiO{sub 2}@GO-SH surface. The adsorption of Pd(II) in SiO{sub 2}@GO-SH is a chemisorption process, where partial adsorbed Pd(II) ions are reduced to Pd(0) by functional groups (-SH) in the SiO{sub 2}@GO-SH. The results indicate that SiO{sub 2}@GO-SH can serve as a promising sorbent for the efficient separation and recovery of palladium from the palladium-containing secondary resources.

36 MATERIALS SCIENCE↗
DOE OSTI2022

SMC Reinforced by Recycled or Textile Carbon Fiber

There is a significant need to expand material options for SMC that has traditionally used glass fibers for decades. There are several integral issues related to chopping and conveying a range of materials including glass, carbon, basalt, thermoplastic tapes, and recycled fibers. These are in a variety of forms including continuous tows, discontinuous agglomerates such as pyrolyzed carbon fibers that could be used to produce a range of SMC intermediates. Standard/conventional SMC processing is limited to cutting rotors specifically for glass and compounding with thermoset polyesters and some epoxies. The multi-material, multi-format line developed in this project is flexible to enable custom conveying and uses an interchangeable rotor dedicated for specific material types. The overall tasks undertaken in this project included: evaluation of the fiber feed mechanism, effect of textile grade carbon, evaluating servo motor controlling of conveyor, evaluate doctor box resin feed, evaluate compaction unit, evaluation of different formulations, and develop automation such as PLC programming. The new multi-material SMC line Version 2 (SCM-V2) incorporated servo motors over induction motors which gave the overall cutter system precision control and made it quiet. The addition of a 14-roll compaction unit at the end of the line in SMC-V2 enabled higher material wet out which was a limitation in the SMC Version 1 (SMC-V1). The cutters were further updated to reduce the cantilever overhang of the fiber which enabled more uniform cut lengths for glass, carbon, and basalt fibers. The overall instrumentation and system control including a remote control operation was enabled in the SMC-V2. The line speed is capable of 10-20 ft/minute. The cutting modules were designed and engineered for cutting glass, basalt and textile grade carbon in 300k and 450-600k format widths. The cutting trials were established for a range of fiber types. The study also demonstrated the utility of the line to cut and produce basalt fiber SMC. Initial trials were conducted on the properties from recycled carbon fiber (rCF) mats in epoxy resin. Overall, the Covid19 situation constrained the team from accessing the SMC line for over 18 months. Despite this challenge major advancements were made.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Production of Salable Rare Earths Products from Coal and Coal Byproducts in the U.S. Using Advanced Separation Processes (Final Technical Report)

The entirety of the report that follows this brief Executive Summary Chapter is the product of a Funding Announcement by the US Department of Energy (DOE), Office of Fossil Energy, originally issued 09/28/2016, otherwise known as Funding Opportunity Number: DE-FOA-0001627, under the title of “Production of Rare Earth Elements from Domestic U.S. Coal and Coal By-Products” The solicitation was subsequently amended several times ending in amendment 000005. Ultimately a consortium designated “Minerals Refining and Rare Earth Consortium” (to which many of the remaining participants recited in this report joined) filed a proposal on December 8, 2016. On June 9, 2017, the contracting office of the US DOE, National Energy Technology Laboratory (NETL), alerted Dr. Keim, the Authorized Representative of the December 08, 2016, proposal, that the consortium proposal had been selected. In summary, this report presents the results of the efforts in meeting the stated project objectives as outlined in DE-FOA-0001627 to wit: “The main objective of the proposed work is to design and construct a demonstration plant that can extract rare earth elements (REEs) from domestic U.S. coal and coal by-products. The plant will produce salable rare earth elements and intermediates, including at a minimum three individual REEs (preferably heavy rare earths) at 90-99% purities, with output capacities in excess of 10 pounds per day of composite rare earth products (reported as oxides). In addition, the plant will produce high value premium solid fuels, magnetite and other materials to increase the economic viability of the plant and to create jobs. If successful, the proposed work will help develop a domestic supply chain of the critical materials that are essential for the development of renewable energy resources, high-tech industries and a strong national defense.” The principal investigators immediately launched the tasks outlined in the Statement of Project Objectives (SOPO) in accordance to its Project Management Plan (PMP) based on their collective knowledge of the subject matter and the expectations generated by preliminary laboratory results. Events and circumstances related in part to the vagaries of the coal mining, processing, and marketing industry triggered a series of carefully deliberated step-wise transitions from the original Lower Kittanning coal source in West Virginia to an ultimate stopping point with the Fire Clay Seam (Hazard No. 4) rejects from Blue Diamond Coal Company in Kentucky (Operated by Blackhawk Mining LLC). These transitional steps are discussed in substantial detail in the body of this report. Notably, substantial data of potential future significance, both in terms of sample collection, processing, and testing, were collected in the process. Unfortunately, as reported in the Techno-Economic Chapter of this report, none of these efforts resulted in an anticipated economically viable venture. Thus, the principals associated with this project elected not to transition into a “Pilot Plant” operation. A proposal for funding that pilot plant was therefore not requested. The outcome of this initiative under DE-FOA-0001627 notwithstanding, the following portions of this Executive Summary outline the activities of the investigators. That said, the reader is encouraged to examine the main body of this report in which each chapter is assembled as a free-standing product, complete with Table of Contents, for practical and easy reference purposes.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Quantifying Thermal Output of Energetic Materials (LDRD Final Report)

We present the results of an LDRD project, funded by the Nuclear Deterrence IA, to develop capabilities for quantitative assessment of pyrotechnic thermal output. The thermal battery igniter is used as an exemplar system. Experimental methodologies for thermal output evaluation are demonstrated here, which can help designers and engineers better specify pyrotechnic components , provide thermal output guidelines for new formulations, and generate new metrics for assessing component performance and margin given a known failure condition. A heat-transfer analysis confirms that the dominant mode of energy transfer from the pyrotechnic output plume to the heat pellet is conduction via deposition of hot titanium particles. A simple lumped-parameter model of titanium particle heat transfer and a detailed multi-phase model of deposition heat transfer are discussed. Pyrotechnic function, as defined by "go/no-go" standoff testing of a heat pellet, is correlated with experimentally measured igniter plume temperature, titanium metal particle temperature, and energy deposition. Three high-speed thermal diagnostics were developed for this task. A three-color imaging pyrometer, acquiring 100k images per second on three color channels, is deployed for measurement of titanium particle temperatures. Complimentary measurements of the overall igniter plume emission ("color") temperature were conducted using a transmission-grating spectrograph in line-imaging mode. Heat flux and energy deposition to a cold wall at the heat-pellet location were estimated using an eroding thermocouple probe, with a frequency response of ~5 kHz. Ultimate "go/no-go" function in the igniter/heat-pellet system was correlated with quantitative thermal metrics, in particular surface energy deposition and plume color temperature. Titanium metal-particle and plume color temperatures both experience an upper bound approximated by the 3245-K boiling point of TiO 2 . Average metal-particle temperatures remained nearly constant for all standoff distances at T = 2850 K, ± 300 K, while plume color temperature and heat flux decay with standoff—suggesting that heat-pellet failure results from a drop in metal-particle flux and not particle temperature. At 50% likelihood of heat-pellet failure, peak time-resolved plume color temperatures drop well below TiO 2 boiling to ~2000 - 2200 K, near the TiO 2 melting point. Estimates of peak heat flux decline from up to 1 GW/m 2 for near-field standoffs to below 320 MW/m 2 at 50% failure likelihood.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Hierarchical Multi-agent Large Language Model Reasoning for Autonomous Heterogeneous Catalyst Discovery

Artificial intelligence is reshaping scientific exploration, but most methods automate procedural tasks without engaging in scientific reasoning, limiting autonomy in discovery. We demonstrate that hierarchical agentic large language model reasoning can efficiently drive simulation and scientific exploration. Across two chemical applications, CO adsorption on Cu surface transition metal adatoms and on M–N–C catalysts, reasoning-guided exploration reduces required atomistic simulations by up to 90% relative to heuristic or random selection. Comparisons across single-agent, multi-agent, and stochastic baselines show that hierarchical strategies yield more coherent and information-efficient search trajectories. Reasoning traces reveal chemically grounded decisions that cannot be explained by semantic bias or stochastic sampling. We realize these agentic reasoning strategies in Materials Agents for Simulation and Theory in Electronic-structure Reasoning (MASTER), a multimodal system that translates natural language into density functional theory workflows. Altogether, multi-agent collaboration accelerates heterogeneous catalyst discovery and marks a step toward more autonomous, reasoning-guided scientific exploration.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Accurate and uncertainty-aware multi-task prediction of HEA properties using prior-guided deep Gaussian processes

Surrogate modeling techniques have become indispensable in accelerating the discovery and optimization of high-entropy alloys (HEAs), especially when integrating computational predictions with sparse experimental observations. This study systematically evaluates the training and testing performance of four prominent surrogate models—conventional Gaussian processes (cGP), Deep Gaussian processes (DGP), encoder-decoder neural networks for multi-output regression and eXtreme Gradient Boosting (XGBoost)—applied to a hybrid dataset of experimental and computational properties of the 8-component HEA system Al-Co-Cr-Cu-Fe-Mn-Ni-V. We specifically assess their capabilities in predicting correlated material properties, including yield strength, hardness, modulus, ultimate tensile strength, elongation, and average hardness under dynamic/quasi-static conditions, alongside auxiliary computational properties. The comparison highlights the strengths of hierarchical deep modeling approaches in handling heteroscedastic, heterotopic, and incomplete data commonly encountered in materials science. Our findings illustrate that combined surrogate models such as DGPs infused with machine-learned priors outperform other surrogates by effectively capturing inter-property correlations and by assimilating prior knowledge. This enhanced predictive accuracy positions the combined surrogate models as powerful tools for robust and data-efficient materials design.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A functional modeling approach for quality assurance in metal additive manufacturing

Purpose: Due to the complexity of and variations in additive manufacturing (AM) processes, there is a level of uncertainty that creates critical issues in quality assurance (QA), which must be addressed by time-consuming and cost-intensive tasks. This deteriorates the process repeatability, reliability and part reproducibility. So far, many AM efforts have been performed in an isolated and scattered way over several decades. Here, a systematically integrated holistic view is proposed to achieve QA for AM. Design/methodology/approach: A systematically integrated view is presented to ensure the predefined part properties before/during/after the AM process. It consists of four stages, namely, QA plan, prospective validation, concurrent validation and retrospective validation. As a foundation for QA planning, a functional workflow and the required information flows are proposed by using functional design models: Icam DEFinition for Function Modeling. Findings: The functional design model of the QA plan provides the systematically integrated view that can be the basis for inspection of AM processes for the repeatability and qualification of AM parts for reproducibility. Research limitations/implications: A powder bed fusion process was used to validate the feasibility of this QA plan. Feasibility was demonstrated under many assumptions; real validation is not included in this study. Social implications: This study provides an innovative and transformative methodology that can lead to greater productivity and improved quality of AM parts across industries. Furthermore, the QA guidelines and functional design models provide the foundation for the development of a QA architecture and management system. Originality/value: This systematically integrated view and the corresponding QA plan can pose fundamental questions to the AM community and initiate new research efforts in the in-situ digital inspection of AM processes and parts.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Surface characterization and methane activation on SnO x /Cu 2 O/Cu(111) inverse oxide/metal catalysts

To activate methane at low or medium temperatures is a difficult task and a pre-requisite for the conversion of this light alkane into high value chemicals. In this work, we report the preparation and characterizations of novel SnO x /Cu 2 O/Cu(111) interfaces that enable low-temperature methane activation. Scanning tunneling microscopy identified small, well-dispersed SnO x nanoclusters on the Cu 2 O/Cu(111) substrate with an average size of 8 Å, and such morphology was sustained up to 450 K in UHV annealing. Ambient pressure X-ray photoelectron spectroscopy showed that hydrocarbon species (CH x groups), the product of methane activation, were formed on SnO x /Cu 2 O/Cu(111) at a temperature as low as 300 K. An essential role of the SnO x –Cu 2 O interface was evinced by the SnO x coverage dependence. Systems with a small amount of tin oxide, 0.1–0.2 ML coverage, produced the highest concentration of adsorbed CH x groups. Calculations based on density functional theory showed a drastic reduction in the activation barrier for C–H bond cleavage when going from Cu 2 O/Cu(111) to SnO x /Cu 2 O/Cu(111). On the supported SnO x , the dissociation of methane was highly exothermic (ΔE ~ –35 kcal mol –1 ) and the calculated barrier for activation (~20 kcal mol –1 ) could be overcome at 300–500 K, target temperatures for the conversion of methane to high value chemicals.

36 MATERIALS SCIENCE↗