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DOE OSTI2025

Wide-ranging predictions of new stable compounds powered by recommendation engines

The computational search for new stable inorganic compounds is faster than ever, thanks to high-throughput density functional theory (DFT). However, stable compound searches remain highly expensive because of the enormous search space and the cost of DFT calculations. To aid these searches, recommendation engines have been developed. We conduct a systematic comparison of the performance of previously developed recommendation engines, specifically ones based on elemental substitution, data mining, and neural network prediction of formation enthalpy. After identifying ways to improve the recommendation engines, we find the neural network to be superior at recommending stable Heusler compounds. Armed with improved recommendation engines, we identify tens of thousands of compounds that are stable at zero temperature and pressure, now available in the Open Quantum Materials Database. We summarize this diverse pool of compounds, including the elusive mixed anion compounds, and two of their many applications: thermoelectricity and solar thermochemical fuel production.

Science & Technology - Other Topics↗

DOE OSTI2026

Design of monolithic piezoelectric bimorph mirrors made from lithium niobate

Recent advances in deformable mirrors based on monolithic piezoelectric substrates, such as lithium niobate, have the potential to improve the image quality of X-ray optical systems on synchrotron and free-electron laser beamlines and microscopes. However, the quantitative relationship between design parameters and the deformed shape has not been readily available in the literature. We present an analytical model, validated through finite element analysis, enabling calculation of tangential and sagittal curvatures based on mirror dimensions, crystallographic orientation, and applied voltage. We demonstrate that through the selection of material orientation, it is possible to achieve different deformed shapes (sphere, cylinder, or hyperbolic paraboloid). This methodology can be generalized to other piezoelectric materials and substrate-integrated actuator systems.

Marzari, Francesco [University of Trento (Italy); ↗

NASA NTRS2026

List of Commercial and Advanced Developmental Niobium-Based Alloys of the Space Age

This report compiles a list of commercial and developmental niobium-based alloys developed during the Space Age (late 1950s through mid-1970s) for extreme-temperature applications, including rocket engine thrust chambers, hypersonic re-entry thermal protection systems, and space fission reactor loops. Niobium (Nb) was widely pursued because it provided the lowest density (~8.6 g/cc) among the primary refractory metals, a high melting temperature (~2470°C), exceptional low-temperature ductility, good formability, and compatibility with liquid alkali metals. An evaluation of physical metallurgy mechanisms, focusing on solid-solution strengthening via heavy refractory solutes (W, Mo, Ta), dual-purpose reactive solutes (Hf, Zr, Ti), and dispersion strengthening using carbides, nitrides, and oxides is presented. Additionally, the report compares Western and Soviet Union metallurgical approaches, explaining how supply chain factors and manufacturing infrastructure influenced element selection, interstitial chemistry, and alloy identification/naming conventions. Cataloging these historical alloy chemical compositions serves as a foundational reference for modern alloy additive manufacturing, thermodynamic CALPHAD modeling, and machine-learning discovery pipelines for next-generation extreme-environment niobium-based alloys.

Physical Metallurgy↗

NASA NTRS1993

Overview 1993: Chemical propulsion at CSTAR

Chemical Propulsion at CSTAR continues to expand its activities and areas of interest. Several new initiatives are being developed which are extensions of, or replacements for, earlier projects. One current focus is on reassessing promising engine cycles and the enabling technologies for implementing them. These engine cycles which include advanced hybrids, and staged combustion cycles have the use of oxygen as a working fluid and coolant in common. Oxygen is used as a turbine drive gas, tank pressurant and as a cooling medium for combustion devices. CSTAR has interest in the propellant feed systems for advanced rocket engines, including propellant conditioning and tank pressurization, gas generators, and turbomachinery. CSTAR's interests also include propellant injection into the main chamber. These aspects of rocket propulsion embody a diverse range of technical disciplines and technologies, critical to the pursuit of low cost space access. The chemical propulsion program at CSTAR includes active projects investigating hybrid rocket engine oxygen feed systems, hybrid rocket injectors, gas fed hybrid rocket combustion, elements of main injectors for staged combustion devices. CSTAR is actively seeking industrial partners interested in joint participation in one or more phases of the analyses, design, development and application of propulsion technologies and related technical disciplines.

William H. Knuth↗

NASA NTRS2026

Thermodynamic Properties of Uranium-Zirconium Carbide Solid Solutions with Oxygen

Uranium-zirconium carbide solid solutions are potential candidates for fuel in space nuclear reactors. To support development of advanced robust fuels for space applications, (U y Zr 1-y )C x O z solid solutions were synthesized via carbothermic reduction with uranium, carbon, and oxygen contents raging from y=0.05 – 0.3, x=0.95 – 0.98, and z = 0.02 – 0.07. These solid solutions were subsequently characterized by X-ray diffraction and elemental combustion analysis. High-temperature oxidative drop solution calorimetry in molten sodium molybdate solvent at 1073 K was employed to determine the formation, oxidation, and mixing enthalpies of (U y Zr 1-y )C x O z solid solutions, and thereby for evaluating their thermodynamic stability. The solid solutions are enthalpically less stable than the UC and ZrC end members. They also become less stable and more reactive towards oxidation with increasing uranium content. Incorporation of oxygen into solid solutions increases their solid solution-stability and improves their oxidation resistance.

Calorimetry↗

DOE OSTI2026

A Novel Low-Profile High-Efficiency Three-Phase Matrix Transformer

High step-down isolated DC-DC conversion from an 800 V DC bus to low-voltage, high-current outputs is required in automotive auxiliary converters and data center power supplies. In such applications, conventional transformer-based converters require large turns ratios, which increase winding resistance, leakage inductance, and magnetic height. This paper proposes a novel low-profile three-phase matrix transformer that realizes a large effective voltage ratio through flux division among multiple secondary legs, without increasing the physical turns count of each winding. As a result, the proposed structure reduces copper usage and transformer height while preserving the voltage conversion capability of a conventional three-phase transformer. Finite element analysis shows that the proposed design reduces magnetic height by 27%, ferrite volume by 34%, and copper volume by 28%. Circuit-level simulations of an 800 V/12 V,3 kW CLLLC dual-active-bridge converter further show that the lower winding resistance reduces total system loss by 91% and increases DC-DC efficiency from 82.6% to 97.6% at 3 kW output.

Inoue, Shuntaro [ORNL] (ORCID:0000000262637627)↗

DOE OSTI2026

Toward the Limits of Nuclear Existence: First Science with FRIB

The opportunity to explore the properties of short-lived atomic nuclei—or rare isotopes—in laboratories has enabled discoveries across the sciences related to the nature of the nuclear force and the limits of nuclear existence, the origin of the elements in the Universe, the cosmic matter–antimatter asymmetry, and the application of rare isotopes for society and the nation. The newest-generation Facility for Rare Isotope Beams (FRIB) on the campus of Michigan State University commenced operations in May 2022 as a user facility for the US Department of Energy, Office of Science, Office of Nuclear Physics. FRIB provides fast, stopped, and reaccelerated beams of rare isotopes for measurements, serving a 1,800-member-strong community of scientists from around the world. Here, this article reviews some of the first results from FRIB, showcasing the breadth of the science discoveries that have already occurred while the facility is ramping up to full capability.

FRIB↗

DOE OSTI2026

Commutative Algebra Modeling in Materials Science – A Case Study on Metal–Organic Frameworks (MOFs)

Metal-organic frameworks (MOFs) are a class of important crystalline and highly porous materials whose hierarchical geometry and chemistry hinder interpretable predictions in materials properties. Commutative algebra is a branch of abstract algebra that has been rarely applied in data and material sciences. We introduce the first ever commutative algebra modeling and prediction in materials science. Specifically, category-specific commutative algebra (CSCA) is proposed as a new framework for MOF representation and learning. It integrates element-based categorization with multiscale algebraic invariants to encode both local coordination motifs and global network organization of MOFs. These algebraically consistent, chemically aware representations enable compact, interpretable, and data efficient modeling of MOF properties such as Henry’s constants and uptake capacities for common gases. Compared to traditional geometric and graph-based approaches, CSCA achieves comparable or superior predictive accuracy while substantially improving interpretability and stability across data sets. By aligning commutative algebra with the chemical hierarchy, the CSCA establishes a rigorous and generalizable paradigm for understanding structure and property relationships in porous materials and provides a nonlinear algebra-based framework for data-driven material discovery.

Khaemba, Caleb S.↗

DOE OSTI2026

Toward Fully Soft and Multifunctional Shape Sensing via Optical Waveguide Arrays

For soft bodies, surface deformation and pressure provide proprioceptive and exteroceptive information, including body configuration, body compliance, and external forces. We develop a sheet sensor with a fully soft sensing surface that provides surface shape reconstruction using optical waveguide arrays. The waveguides are fabricated to achieve a tunable linear response to bi‐directional bending curvature, and the waveguide arrays are configured to differentiate between ambiguous shapes. We characterize the waveguide performance, relating curvature sensitivity to the core's surface roughness. Synergy of waveguide responses reduces the number of sensing elements required and achieves damage resilience. Using waveguide sensitivity to pressure, we also demonstrate feasibility for exteroception. We demonstrate the multifunctional sensing capability by wrapping the sheet around an upper arm, showcasing joint motion and external force sensing. Integrated into or applied onto surfaces of robotic or living systems, this design can be implemented in applications such as virtual reality, teleoperation, physical therapy, and soft robotics.

Yu, Qifan [Department of Mechanical Engineering Ma↗

NASA NTRS1993

Micromechanics of crenulated fibers in carbon/carbon composites

The influence of crenulated noncircular fibers on the micromechanical stress states due to a transverse strain and to a temperature change in carbon/carbon composites is examined using the finite element method. Stresses at the interface of both fully bonded and fully disbonded fibers having two crenulation amplitudes and with two fiber volume fractions are presented. In each case, these interface stresses are compared to stresses at the interface of circular fibers which have the same degree of disbond and fiber volume fraction and are under the same loading conditions. For the disbonded cases, deformed meshes showing locations of fiber/matrix contact are also included. In addition to the interface stress states, selected composite properties are also computed and compared in each case examined. Interest in studying noncircular fibers stems from a desire to increase the transverse properties of carbon/carbon by introducing a mechanical interlocking between the fiber and the matrix. Results presented here indicate that this interlocking does in fact occur. Evidence from the interface stress data suggests, however, that any possible advantage of this interlocking may be outweighed by the disadvantage of stress concentrations which arise at the interface due to the crenulated geometry of the fibers.

E. E. Carapella↗

DOE OSTI2023

Predicting microstructurally sensitive fatigue‐crack path in WE43 magnesium using high‐fidelity numerical modeling and three‐dimensional experimental characterization

Abstract Microstructurally small fatigue‐crack growth in polycrystalline materials is highly three‐dimensional due to sensitivity to local microstructural features (e.g., grains). One requirement for modeling microstructurally sensitive crack propagation is establishing the criteria that govern crack evolution, including crack deflection. Here, a high‐fidelity finite‐element modeling framework is used to assess the performance and validity of various crack‐growth criteria, including slip‐based metrics (e.g., fatigue‐indicator parameters), as potential criteria for predicting three‐dimensional crack paths in polycrystalline materials. The modeling framework represents cracks as geometrically explicit discontinuities and involves voxel‐based remeshing, mesh‐gradation control, and a crystal‐plasticity constitutive model. The predictions are compared to experimental measurements of WE43 magnesium samples subject to fatigue loading, for which three‐dimensional grain structures and fatigue‐crack surfaces were measured post‐mortem using near‐field high‐energy x‐ray diffraction microscopy and x‐ray computed tomography. Findings from this work are expected to improve the predictive capabilities of simulations involving microstructurally small fatigue‐crack growth in polycrystalline materials.

Engineering↗

DOE OSTI2026

Effectively Considering the Distribution System in Integrated Resource Plans

While electricity planning practices vary by state and utility based on utility type and market structure, integrated resource planning (IRP) remains a prominent vehicle — even in states with centrally-organized wholesale electricity markets. IRP focuses on meeting forecasted long-term electricity needs. Typically, utilities have not considered impacts of design and operation of the low-voltage distribution network in IRP. With advanced capabilities of grid-edge technologies to generate and store electricity and provide load flexibility, and large utility investments in distribution systems, it's increasingly important to consider at least some distribution planning elements in IRP. This report considers the value proposition for doing so, such as reducing utility costs through resource co-optimization and strategic siting of grid-edge resources, and idenfities the most important touchpoints between planning for bulk power and distribution systems and provide a range of tactics for integrating these two processes.

Relf, Grace [Lawrence Berkeley National Laboratory↗

NASA NTRS1992

Materials And Processes Technical Information System (MAPTIS) LDEF materials database

The Materials and Processes Technical Information System (MAPTIS) is a collection of materials data which was computerized and is available to engineers in the aerospace community involved in the design and development of spacecraft and related hardware. Consisting of various database segments, MAPTIS provides the user with information such as material properties, test data derived from tests specifically conducted for qualification of materials for use in space, verification and control, project management, material information, and various administrative requirements. A recent addition to the project management segment consists of materials data derived from the LDEF flight. This tremendous quantity of data consists of both pre-flight and post-flight data in such diverse areas as optical/thermal, mechanical and electrical properties, atomic concentration surface analysis data, as well as general data such as sample placement on the satellite, A-O flux, equivalent sun hours, etc. Each data point is referenced to the primary investigator(s) and the published paper from which the data was taken. The MAPTIS system is envisioned to become the central location for all LDEF materials data. This paper consists of multiple parts, comprising a general overview of the MAPTIS System and the types of data contained within, and the specific LDEF data element and the data contained in that segment.

John M. Davis↗

NASA NTRSDate not supplied

Lunar Nuclear Reactor Neutron Fluence and Gamma Dose Estimates

NASA aims to deploy a fission reactor on the lunar surface by 2030 to generate 100 kWe of power for at least 10 years without maintenance or refueling. To assess system and subsystem survivability according to those requirements, a model of the reactor pallet was created in the radiation transport code MCNP to determine the neutron fluences and gamma doses that the materials and systems would be exposed to. The model was based on the 2025 government design. The model indicated that the control drum motors, Brayton cycle engines, and pipes and valves would be exposed to neutron fluences of 1×10 15 – 1×10 16 n/cm 2 per year and gamma doses ranging from 10 to 500 Mrad per year. The electronics box housing the instrumentation and control elements is expected to receive 1×10 14 – 1×10 15 n/cm 2 per year and gamma doses in the range of 1–5 Mrad per year. These doses necessitate that the control drum motors, Brayton cycle engines, valve components, control electronics, and other components be radiation-hardened (>10 16 n/cm 2 and >10 Mrad gamma dose) or additionally shielded to survive the 10-year lunar mission.

Radiation-Hardened Materials↗

NASA NTRSDate not supplied

Modular Assembled Radiators for Nuclear Electric Propulsion (NEP) VehicLes (MARVL) Project Thermal Technology Development

Nuclear Electric Propulsion (NEP) has been considered for crew and cargo class missions to Mars for more than six decades. The Primary Heat Rejection Subsystem (PHRS) of an NEP vehicle expels the megawatts of waste heat generated by the Power Conversion Subsystem (PCS). In previous studies, integrating the majority of the NEP vehicle within a single launch fairing required the use of complex deployable elements and resulted in reduced PCS efficiency. To achieve the necessary radiating area, past design studies have utilized massive multi-wing folding radiators resulting in conceptual PHRS designs that have been widely acknowledged as non-optimal. The Modular Assembled Radiators for NEP VehicLes (MARVL) project is incorporating in-Space Assembly (iSA) into the design process to realize lightweight, modular, and more capable PHRS radiators. Since the project’s Authority to Proceed (ATP) date of October 2024, the project team has been developing a modular design for the PHRS radiators that will be suitable for both the Mars mission environments and iSA commissioning operations. This document captures the current progress of the incremental technology development for the thermal components of the MARVL System of Interest (SOI).

Modular Radiator↗

NASA NTRS2026

Moon Base Transportation - Deliveries to the Lunar Surface

Development of the Moon Base will enable a home away from home for astronauts who will live and work at humanity’s first lunar outpost. In this effort, NASA’s Moon Transportation Office is responsible for enabling the transformational missions required to deliver habitats, supplies, science payloads, and all other elements needed to cultivate a permanent presence on the Lunar Surface. The Mission Concept (MC) is characterized through evaluation of an end-to-end architecture that can successfully deliver a generalized heavy large-volume payload, in excess of 4000 kg, to a precision landing and touchdown on the lunar surface. The mission architecture utilizes a single launch configuration of a Lunar Lander (LL) with a unique propellant system. The LL has an integral orbital transfer capability and features jettisonable elements. The design circumvents the need for prop transfer on orbit and multiple launch configurations. The launch vehicle (LV) for this work will assume the capability to deliver a payload in excess of 40,000 kg to orbit, affording multiple LV solutions. Considerations for the LL and payload deployment from the fairing are assumed to be handled through compliance with a launch providers’ Interface Requirements Document (IRD). The MC will span from launch at Kennedy Space Center (KSC) to terminal descent and touchdown on the lunar surface, requiring a total ΔV on the order of 6 km/s beyond what is required to get the vehicle stack to a 200 km circular Low Earth Orbit (LEO). Major mission phases include: launch and launch vehicle separation, transfer operations, pre-landing navigation, and lunar descent and touchdown. A Concept of Operations (ConOps) is used as the primary design driver for defining architecture of the vehicles necessary to achieve final payload delivery. Numerous ground rules and assumptions will be provided for each phase of the mission. Concept designs for the LL is presented. An emphasis of the design maximizes a feasible path for maturation, manufacturing, and operation. A self-imposed practical consideration for this effort is the incorporation of legacy designed hardware to minimize expensive, time-intensive, and high-risk hardware development cycles. The propulsion system of the LL adopts a conventional storable bipropellant configuration of monomethyl hydrazine (MMH) and mixed oxides of nitrogen (MON3). This effort will showcase a unique propellant delivery system to minimize the reliance on propellant management devices (PMDs) during descent. Numerous key constraints have been considered, across the multiple segments of the mission. These include the unique aspects of center of gravity (CG) management, thruster plume effects including self-impingement, propulsion system hardware limitations, navigation during multiple mission phases, and landing gear geometry for uneven terrain. These constraints shape the trades necessary for precision landing of heavy cargo and ensure compatibility with broader Moon Base Transportation concepts. The resulting insights inform future transportation strategies for the Moon and beyond; directly contributing to the development of cargo‑delivery standards that will support the long‑term buildup of a sustainable, continuously inhabited Moon Base.

Lunar Habitat↗

DOE OSTI2026

Electronegativity-Guided Site Differentiation in High-Entropy Alloy for pH-universal Hydrogen Evolution Reactions

Enhancing the intrinsic activity of transition metal catalysts for the hydrogen evolution reaction (HER) remains a critical challenge in sustainable energy conversion. Herein, we report an electronegativity-guided site differentiation strategy in a single-phase CoNiCuMoW high-entropy alloy (HEA) via electrodeposition by incorporating high-electronegativity 4d/5d orbital transition metals (Mo, W) into the face-centered cubic (fcc) matrix (CoNiCu). The as-synthesized HEA demonstrates exceptional HER performance in all pH conditions, delivering an outstanding overpotential of 65 mV (alkaline), 28 mV (acidic), and 155 mV (neutral) at a current density of 100 mA cm−2, showing performance comparable to commercial Pt/C and has excellent long-term stability at high current density (1 A cm−2, 1000 h). X-Ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations reveal that the incorporation of Mo/W simultaneously alters the local coordination environment and induces element-dependent charge redistribution, accompanied by a system-level d-band center downshift, thereby optimizing the hydrogen binding strength across multimetallic sites. Meanwhile, oxophilic Mo/W sites lower the water dissociation energy barrier. These synergistic effects collectively enable efficient and durable pH-universal HER performance.

Wu, Yutong↗

DOE OSTI2026

Formation of Bimetallic Nanoparticles via Exsolution Using a Reducible Metal Oxide Capping Layer

Bimetallic nanoparticles are promising catalysts that can improve performance in heterogeneous catalysis and solid-state electrochemistry. Exsolution is a useful method for forming such nanoparticles; however, it is limited by the elements present within the host oxide lattice. Here, in this work, we develop and demonstrate a strategy to form bimetallic particles from La 0.5 Sr 0.5 Ti 0.94 Ni 0.06 O 3 (LSTN) exsolution and using a reducible SnO 2 capping layer, expanding the range of elements available for bimetallic nanoparticle formation. Using this capping layer strategy, we formed nickel–tin (Ni 0 –Sn 0 ) bimetallic nanoparticles via exsolution. We used in situ near-ambient pressure X-ray photoelectron spectroscopy to monitor surface chemical changes during exsolution, showing that first, SnO 2 volatilized. This SnO 2 loss exposed the perovskite surface of LSTN to reducing conditions, which induced Ni exsolution, and compounded with SnO 2 reduction led to the formation of bimetallic Ni 0 –Sn 0 particles. To evaluate the associated microstructural evolution, we measured grazing incidence small-angle X-ray scattering (GISAXS), which confirmed the loss of the SnO 2 capping layer, and scattering simulations suggested the formation of bimetallic particles. We confirmed the bimetallic nanoparticle composition and morphology by Auger spectroscopy and scanning transmission electron microscopy. The resulting bimetallic nanoparticles were smaller and more thermally stable than the monometallic Ni counterparts on LSTN. This capping layer and exsolution approach allow synthesizing multimetallic nanoparticles and can be applied to other reducible metal oxides and perovskite hosts, broadening the compositional space for advanced catalytic materials.

36 MATERIALS SCIENCE↗