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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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65 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Crystal growth and magnetic structure of ternary silicide Eu Pd 3 Si 2

The hexagonal CaCu 5 –type structure (P6/mmm) is the prototype for more than 100 ternary borides, gallides, and silicides, with general stoichiometry of RTM 3 X 2 (R=lanthanide/alkaline earth; TM=transition metal; X=B, Ga, Si, Ge). Here we report the synthesis, crystal structure, and bulk magnetic properties of polycrystalline and single crystal samples of EuPd 3 Si 2 and its nonmagnetic analog SrPd 3 Si 2 . Both compounds crystallize in the orthorhombic space group symmetry Imma (no. 74, Z = 2, oI12) displaying pseudohexagonal symmetry. Ferromagnetic (FM) order of Eu 2+ at T C1 =78K and a spin-reorientation transition at T C2 =5K appear as distinctive features in bulk magnetization, specific heat, and resistivity/resistance measurements. Neutron powder diffraction measurements on EuPd 3 Si 2 confirm FM order of the Eu 2+ spins below T C1 , with the spins aligned along the a axis below T C2 . Electronic band structure calculations corroborate the crystal structure and the FM state for EuPd 3 Si 2 , with a Pd d–band polarization in the same direction as the Eu 4f polarization, enhancing the observed spin moment.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Off-Equilibrium Reactivity of Boron-Enriched Metal Diboride Surfaces in Electroreduction Conditions

Boron-based materials, featuring B-dependent reactivity and diverse phases, are emerging as promising catalyst systems. However, the catalytic mechanism on many borides remains poorly understood due to complex surface reconstructions under reaction conditions. Here, we investigate the MoB 2 surface in conditions of hydrogen evolution reaction in acidic media, using grand canonical global optimization, grand canonical density functional theory, ab initio molecular dynamics, free energy surface sampling, and an analytical model for electrochemical barrier evaluation. We propose a boron-enrichment strategy to tune the surface reactivity of the hexagonal face of MoB 2 . We reveal the dynamic nature of the B-enriched surface under H coverage and kinetic trapping of the system in the metastable regime with an extensive examination of the deactivation pathways. The metastable center B site on B-enriched surfaces, featuring buckled-up configuration and a usual relaxation effect, is found to be highly active toward HER via the Volmer–Heyrovsky mechanism. In conclusion, this work demonstrates how off-equilibrium behaviors can arise from the interplay between adsorbate coverage and surface reconstruction on a seemingly simple surface, and we present a theoretical framework and computational workflows to address these behaviors, along with other realistic complexities, in kinetics simulations.

Adsorption↗
DOE OSTI2026

Boride-based Ceramic Super-high Temperature Thermocouples in Harsh Environments (Final Scientific/Technical Report)

An electromotive force (emf) can be generated along a temperature gradient between the cold end and hot end of a thermoelectric material, termed the Seebeck effect. Based on the Seebeck effect, metallic alloys have been extensively employed to detect temperatures for centuries, named thermocouples. However, commercially available thermocouple alloys suffer from limitations, such as oxidation, chemical degradation, and poor long-term stability under high-temperature harsh environments. This DOE-funded project aimed to develop high-temperature, chemically tolerant thermocouples suitable for operation in extreme environments relevant to semiconducting thermoelectric materials. The research focused on boride-based semiconducting thermoelectric compounds as candidates for next-generation thermocouples with enhanced oxidation resistance, chemical stability, and thermal robustness under conditions representative of charcoal-fired electricity facilities. During the funded years, boride materials were synthesized using an arc-plasma technique under ambient air and argon atmospheres, enabling scalable and cost-effective production compared with conventional boride fabrication methods. The synthesized borides were processed into nanostructured powders, followed by consolidation into dense bulk materials using a spark plasma sintering (SPS) bottom-up approach. Comprehensive characterization was performed, including microstructural analysis, electrical transport measurements, and optical and thermal property evaluation. Both p-type and n-type boride electric legs were fabricated and integrated into boride-based thermocouples. The thermal and irradiation stabilities of the boride nanomaterials and bulk thermoelectric materials were systematically evaluated to assess suitability for long-term operation in harsh environments. Additionally, 12 students were broadly hands-on trained spanning the full research workflow, including word processing and technical editing (e.g., LATEX for manuscript and poster preparation), data collection and analysis (using Python and related libraries and hardware interfaces), sample preparation (including arc-plasma synthesis and spark plasma sintering), and advanced characterization techniques (such as X-ray diffraction, UV–vis spectroscopy, electron microscopy, differential thermal analysis (DTA), and Seebeck coefficient measurements, etc). Overall, this project demonstrated the feasibility of boride-based thermoelectric materials as durable high-temperature thermocouples, providing a promising pathway toward robust temperature sensing technologies aligned with DOE energy infrastructure and extreme-environment monitoring needs.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

XPS post-mortem analysis of plasma-facing units extracted from WEST after the C3 (2018) and C4 (2019) campaigns

Four monoblocks coming from one ITER-like plasma-facing unit from the Q3B sector of the lower divertor, named as monoblock (MB)3, MB9, MB20, and MB30, were exposed to the deuterium and helium plasma mixture during the C3 (2018) and C4 (2019) campaigns of the Tungsten Environment in Steady-state Tokamak (WEST), followed by a detailed ex-situ X-ray photoelectron spectroscopy investigation. The surface and in-depth chemistry of the tungsten monoblocks indicated the formation of a re-deposited mixture in the deposition-dominated area of the divertor, thicker than 218 and 172 nm for MB3 and MB9, respectively. The redeposition layer was dominated by a mixture of boron carbides accompanied by tungsten carbides in MB3, while in MB9, the redeposition layer was dominated by tungsten borides. The remaining two monoblocks, MB20 and MB30, were collected from the erosion region and showed similar chemical behavior with a blended mixture of oxidized and metallic tungsten followed by boron carbides within a 50 nm depth range. Boron fixation in the layers is an expected consequence of the boronizations used during the operation, but the chemical status of redeposited elements was characterized for the first time in this work.

Marin, Alexandru [Pennsylvania State University]↗
DOE OSTI2025

Higher Dimensionality in the Mg–Co–B System: Synthesis and Structure of Incommensurate Composite Mg 1+ε Co 4 B 4

Guided by high-temperature in situ X-ray diffraction, the discovery and synthesis of Mg 1+ε Co 4 B 4 (ε ≈ 0.272) using a MgH 2 hydride precursor is reported, along with a detailed crystal structure description and measurement of magnetic properties. The mismatch in lattice periodicities between Mg and Co–B substructures places Mg 1+ε Co 4 B 4 in the family of incommensurate composite crystals and prompted structural refinement in a (3 + 1)-dimensional model. The structure of Mg 1+ε Co 4 B 4 (P4 2 /ncm(00γ)s00s, a = 6.75847(7) Å, c = 3.94007(8) Å, q = (0, 0, 1.2721(3))) was refined from neutron powder diffraction and high-resolution powder X-ray diffraction data and confirmed by scanning transmission electron microscopy and electron diffraction. Mg 1+ε Co 4 B 4 is isostructural to Nd 1+ε Fe 4 B 4 and several related ternary borides with 0.07 ≤ ε ≤ 0.17, with Mg occupying the rare-earth site. Satellite reflections in the electron diffraction patterns hinted at positional modulation of the transition metal–boron substructure by Mg atoms, but this could not be refined from the neutron or X-ray diffraction data. Low-temperature magnetic measurements show no indications of long-range magnetic ordering or superconductivity down to 5 K. DFT calculations confirmed the absence of a magnetically ordered ground state and the stability of a 5:4 supercell (ε = 0.25) relative to the fully commensurate structure. Neutron diffraction and synthesis from elemental Mg demonstrated that Mg 1+ε Co 4 B 4 is not a hydrogen-stabilized phase. Mg 1+ε Co 4 B 4 represents the second compound reported in the Mg–Co–B system and the first superspace symmetry model of a Nd 1+ε Fe 4 B 4 -type incommensurate composite compound refined from powder diffraction data.

chemical structure↗
DOE OSTI2023

Sub-stoichiometric metal nitrides

A non-stoichiometric nanocomposite coating and method of making and using the coating. The non-stoichiometric nanocomposite coating is disposed on a base material, such as a metal or ceramic; and the nanocomposite consists essentially of a matrix of an alloy selected from the group of Cu, Ni, Pd, Pt and Re which are catalytically active for cracking of carbon bonds in oils and greases and a grain structure selected from the group of borides, carbides and nitrides.

Eryilmaz, Osman Levent↗
DOE OSTI2021

Enhanced oxidation resistance of (Mo 95 W 5 ) 85 Ta 10 (TiZr) 5 refractory multi-principal element alloy up to 1300°C

Refractory-metal-based alloys are a potential replacement of current nickel-based superalloys due to their excellent mechanical strength at extremely high temperatures. However, severe oxidation in a high-temperature working environment limits their application. To address this challenge, a two-step coating process (including a Mo precoat and a Si-B pack cementation) was applied to an innovative refractory multi-principal element alloy (RMPEA) (Mo 95 W 5 ) 85 Ta 10 (TiZr) 5 . The coating is composed of an aluminoborosilica glass layer on top of a RMPEA-Si-B multilayered structure. Here, the coating effectively protects the RMPEA from oxidation in high-temperature environments, as demonstrated by phase-stable operation at 10–20% higher temperatures over state-of-the-art systems without any forced-cooling system. Following an isothermal exposure at 1300 °C, the weight change of the coated sample follows a paralinear kinetics with a minor weight loss of 4.2 mg/cm 2 after 50 h. Thermal cycling tests between 1300 °C and room temperature in air resulted in the total weight gain of only 2.6 mg/cm 2 after 450 cycles. The coating shows an excellent adherence to the substrate with a boride layer acting as a barrier that maintains the coating integrity. This two-step Mo-Si-B coating method can be adapted to provide environmental resistance to a wide range of RMPEA.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Fabrication, oxidation, and combustion of nanoscale magnesium diboride and tetraboride

The difficult ignition and low combustion efficiency of boron particles decrease the performance of boron-loaded, fuel-rich propellants for solid fuel ramjets and ducted rockets. One approach to solving this problem involves the use of magnesium diboride (MgB 2 ), which ignites easier than boron. Magnesium tetraboride (MgB 4 ) offers greater energy density owing to its higher boron content. However, the effect of B/Mg ratio on the ignition and combustion is unknown. Additionally, while nanoscale MgB₂ particles and quasi-2D structures are promising energetic additives, the oxidation and combustion properties of nanoscale MgB₄ have not been explored. To address these knowledge gaps, the present work included synthesis and high-energy ball milling of MgB 2 and MgB 4 powders, thermogravimetric analysis (TGA) of their oxidation, and combustion experiments with thin layers of the obtained powders. Comparison of two synthesis routes (a solid-state reaction in a tube furnace and combustion synthesis) has shown that the former is the superior method for producing magnesium borides. TGA has revealed that oxidation of both MgB 2 and MgB 4 results in a high conversion into the oxides (88–91 %), far exceeding the low conversion of boron (62.5 %). MgB 4 begins to oxidize rapidly at a much lower temperature (∼900 °C) than MgB 2 (∼1200 °C). The burning rates of milled MgB 2 and MgB 4 are about eight and five times, respectively, faster than that of submicron boron. Magnesium borides exhibit a stable, sustained boron flame, needed for high combustion efficiency, whereas physical Mg/B mixtures undergo Mg-driven "flash" combustion.

Boron↗
DOE OSTI2023

Two-dimensional ruthenium boride: a Dirac nodal loop quantum electrocatalyst for efficient hydrogen evolution reaction

Catalysts with high carrier mobility, high activity, and an active basal plane have been highly sought for the hydrogen evolution reaction (HER). However, combining these advantages into one single material is a grand challenge. Herein, using first principles computations, we predicted that a two-dimensional (2D) Dirac nodal loop semimetal, namely the RuB 4 monolayer, is promising as a superior catalyst for the HER. Our systematic computations showed that the single layer RuB 4 is thermodynamically, dynamically, mechanically, and thermally stable and presents multiple Ru and B sites for the HER on the basal plane. The estimated Gibbs free energy for hydrogen adsorption at a Ru site is approaching zero (–8.8 meV), suggesting its excellent HER performance. The RuB 4 monolayer is a Dirac nodal loop semimetal with high Fermi velocities, which can accelerate charge transfer between catalysts and reaction intermediates. The RuB 4 monolayer is an auxetic material with an out-of-plane negative Poisson's ratio, implying its novel mechanical properties. Finally, this work provides an example of using a Dirac nodal loop semimetal for high-performance HER catalysts, which is a promising alternative to the known catalysts with trivial metallic properties.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Fabrication and characterization of nanoscale magnesium diboride and tetraboride for propulsion and hydrogen storage applications

Abstract: Boron-loaded propellants have the potential to dramatically increase the performance of solid fuel ramjets, ducted rockets, and hybrid rocket engines. However, difficult ignition of boron decreases the combustion efficiency of these propellants. One approach to solving this problem involves the use of magnesium diboride, MgB2, which ignites easier than boron. Magnesium tetraboride, MgB4, potentially offers greater energetic performance as B has a higher energy density than Mg. However, the effect of the higher boron/metal ratio on the ignition and combustion is unclear. Nanoscale MgB2 particles and quasi 2D structures are promising propellant ingredients, but the oxidation and combustion properties of nanoscale MgB4 remain unknown. Nanoscale magnesium borides are also of interest as precursors for the synthesis of magnesium borohydride, Mg(BH4)2, a promising hydrogen storage material, but hydrogenation of MgB4 has not been studied yet. The objectives of the present work included synthesis, purification, and high-energy ball milling of MgB2 and MgB4 powders as well as investigation of their hydrogen uptake, thermal decomposition, oxidation, and combustion. The powders were fabricated by combustion synthesis and by heating in a tube furnace. The latter method was superior in the synthesis of MgB4. Oxide impurities in the synthesized powders were removed by acid leaching. Nanoscale powders were obtained by ball-mill exfoliation. The hydrogen intake of the obtained magnesium borides was examined at 700 bar and 300 ℃ and did not reveal any advantage of MgB4 over MgB2. Their thermal decomposition and oxidation were investigated with thermogravimetric analysis (TGA), while their combustion was studied using laser ignition and high-speed video recording. TGA has confirmed prior observations of multistep decomposition of magnesium borides, where each step involves formation of a boride with a higher B/Mg ratio and evaporation of formed magnesium. The oxidation rates of the borides are much higher than that of boron at temperatures over 1200 °C for MgB2 and over 900 °C for MgB4. The burning rates of non-milled MgB₂ and MgB₄ powders were much higher than for the used submicron boron. Milling the MgB₂ and MgB₄ powders further increased their burning rates. The milled MgB4 burned 7.5 times faster than submicron boron.

Combustion of metals, Solid fuels, Propellants, Hy↗
DOE OSTI2025

Investigation of magnetic and electrical transport properties of YMB 4 (M = Cr, Fe, and Co) compounds

We have studied the structural, magnetic, and electrical transport properties of the YMB 4 series of compounds (M= Cr, Fe, and Co). These materials exhibit high stability and possess notable refractory and thermoelectric properties. Furthermore, recent theoretical predictions suggest that some of these compounds may display quantum magnetism and dimer formation among the magnetic ions. We have synthesized almost single phase YMB 4 compounds in the orthorhombic crystal structure (space group Pbam) using arc-melting and annealing. The Rietveld analysis of the room-temperature X-ray diffraction patterns reveals a clear change in the lattice parameter c, which correlates with the atomic radii of Cr, Fe, and Co. The temperature variation of resistivity measured between 2 K and 300 K reveals a metallic electron transport in all three YMB 4 compounds. However, no abrupt change in resistivity due to structural or magnetic phase transitions is observed. Additionally, a weak positive magnetoresistance of 1%–2% has been measured at 2.5 K, the contribution from the metallic impurity cannot be ruled out. The carrier concentration, on the order of 10 21 cm −3 , has been determined using conventional Hall measurements. The thermomagnetic curves recorded between 2 K and 350 K reveal the non-magnetic behavior of all these compounds. However, a small magnetic moment from paramagnetic/ferromagnetic impurity phases is detected at low temperatures. Above room temperature, no magnetic transition associated with the breaking of a dimer is observed.

borides↗