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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Machine-learning guided search for phonon-mediated superconductivity in boron and carbon compounds

We present a workflow that iteratively combines ab-initio calculations with a machine-learning (ML) guided search for superconducting compounds with both dynamical stability and instability from imaginary phonon modes, the latter of which have been largely overlooked in previous studies. Electron-phonon coupling (EPC) properties and critical temperature (T c ) of 417 boron, carbon, and borocarbide compounds have been calculated with density functional perturbation theory (DFPT) and isotropic Eliashberg approximation. Our study addresses T c convergence of Brillouin zone sampling with an ansatz test, stabilizing imaginary phonon modes for significant EPC contributions, and comparing the performance of two ML models, especially when including compounds of dynamical instability. We predict a few promising superconducting compounds with formation energy just above the ground state convex hull, such as Ca 5 B 3 N 6 (35 K), TaNbC 2 (28.4 K), Nb 3 B 3 C (16.4 K), Y 2 B 3 C 2 (4.0 K), Pd 3 CaB (7.0 K), MoRuB 2 (15.6 K), RuVB 2 (15.0 K), RuSc 3 C 4 (6.6 K) among others.

Nepal, Niraj K. [Ames Laboratory (AMES), Ames, IA ↗
DOE OSTI2025

First-principles elucidation of defect-mediated Li transport in hexagonal boron nitride

Hexagonal boron nitride (hBN) is a promising candidate as a protective membrane or separator in Li-ion and Li–S batteries, given its excellent chemical stability, mechanical robustness, and high thermal conductivity. In addition, hBN can be functionalized by introducing defects and dopants, or be directly integrated into other active components of batteries, which further augments its appeal to the field. Here, we use first-principles simulations to evaluate the role of atomic defects in hBN in regulating the Li-ion diffusion mechanism and associated kinetics. Specifically, the following four distinct types of vacancy defects are considered: isolated single B and N vacancies, a B–N vacancy pair, and a B 3 N vacancy cluster. It is found that these defect sites generally favor Li intercalation and out-of-plane diffusion but slow down in-plane Li-ion diffusion due to a strong Li trapping effect at the defect sites. Such a trapping effect is, however, highly local such that it does not necessarily affect the overall Li-ion conductivity in defected hBN layers. The present systematic evaluation of the impact of atomic defects on Li ion migration and accompanied charge analysis of hBN lattice in response to Li-ion diffusion provide a mechanistic understanding of Li-ion transport behavior in defected hBN and highlight the potential of defect engineering to achieve optimal material performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Synthesis of a series of rare-earth-based multi-anion chalcogenide iodides RE 3 Si 2 Se x S 8− x I (RE = La, Ce, Pr, and Nd) using the flux-assisted boron–chalcogen mixture method

Single crystals and polycrystalline powders of rare earth mixed chalcogenide iodides La 3 Si 2 Se 1.21 S 6.79 I, Ce 3 Si 2 Se 1.39 S 6.61 I, Pr 3 Si 2 Se 1.22 S 6.78 I, and Nd 3 Si 2 Se 1.18 S 6.82 I were prepared using the reactive flux-assisted boron–chalcogen mixture (BCM) method at 850 °C. All compounds crystallized in the monoclinic crystal system, space group C2/c (space group number 15). The series adopts the La 3 Si 2 O 8 Cl structure type, containing isolated SiQ 4 tetrahedra connected by REQ 8 (RE = La, Ce, Pr and Nd) polyhedra; this arrangement creates tunnels that are filled by I atoms. The partial substitution of S by Se was carried out to modulate the optical properties. Phase pure samples and uniform solid solutions were obtained for all compositions as determined using powder X-ray diffraction patterns. Polycrystalline powders were used for physical property measurements, including magnetic susceptibility and UV-Vis diffuse reflectance. The solid-state UV-Vis data for the polycrystalline La 3 Si 2 Se 1.21 S 6.79 I, Ce 3 Si 2 Se 1.39 S 6.61 I, and Pr 3 Si 2 Se 1.22 S 6.78 I samples revealed band gaps of E g = 2.5(1), 2.2(1), and 2.3(1) eV, typical of semiconductors. Magnetic measurements indicated that Ce 3 Si 2 Se 1.39 S 6.61 I and Nd 3 Si 2 Se 1.18 S 6.82 I exhibit paramagnetic behavior with slightly negative Weiss constants θ = −25 and −38. The photoluminescence spectrum of Ce 3 Si 2 Se 1.39 S 6.61 I exhibits a broad emission band around ∼493 nm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Boron monoxide is a one-dimensional polymer

It was recently reported that boron monoxide (BO) is formed through the cross-linking of B 4 O 2 structural building units. Multiple theoretical phases agree with this description. Using pycnometry, multidimensional 17 O NMR spectroscopy, and plane-wave DFT calculations we determined the likely polymorph to be a one-dimensional polymer initially proposed in 1955.

Thuma, Joseph F. [Iowa State Univ., Ames, IA (Unit↗
DOE OSTI2026

Multiscale analysis of large twist ferroelectricity and swirling dislocations in bilayer hexagonal boron nitride

With its atomically thin structure and intrinsic ferroelectric properties, heterodeformed bilayer hexagonal boron nitride (hBN) has gained prominence in next-generation non-volatile memory applications. However, studies to date have focused almost exclusively on small-twist bilayer hBN, leaving the question of whether ferroelectricity can persist under small heterostrain and large heterodeformation entirely unexplored. In this work, we establish the crystallographic origin of ferroelectricity in bilayer hBN configurations heterodeformed relative to high-symmetry configurations such as AA-stacking and 21.786789° twisted configurations (Σ7), using Smith normal form bicrystallography. We then demonstrate out-of-plane ferroelectricity in bilayer hBN across configurations vicinal to both the AA and Σ7 stackings. Atomistic simulations reveal that AA-vicinal systems support ferroelectricity under both small twist and small strain, with polarization switching in the latter governed by the deformation of swirling dislocations rather than the straight interface dislocations seen in the former. For Σ7-vicinal systems, where existing interatomic potentials underperform particularly under extreme out-of-plane compression, we develop a density-functional-theory-informed continuum framework—the bicrystallography-informed frame-invariant multiscale (BFIM) model, which captures out-of-plane ferroelectricity in heterodeformed configurations vicinal to Σ7 stacking. Interface dislocations in these large heterodeformed bilayer configurations exhibit markedly smaller Burgers vectors compared to interface dislocations in small-twist and small-strain bilayer hBN. The BFIM model reproduces experimental results and provides a powerful, computationally efficient framework for predicting ferroelectricity in large-unit-cell heterostructures where atomistic simulations are prohibitively expensive.

Ahmed, Md Tusher [Univ. of Illinois at Urbana-Cham↗
DOE OSTI2024

Modulation of dielectric properties of hexagonal/cubic boron nitride composites

In this work, we synthesized mixed-phase hexagonal-boron nitride (h-BN)/cubic-BN (c-BN) composites with varying ratios and investigated their frequency and temperature-dependent dielectric properties. As the ratio of c-BN increased, we observed a corresponding increase in the dielectric constant of the composites. Furthermore, we used spark-plasma sintering (SPS) to treat the mixed-phase composite, which resulted in a phase transformation from mixed phase to pure h-BN phase. Remarkably, the composite exhibited an increase in dielectric constant after the SPS process, which can be attributed to the densification of the composite and the enhancement in grain size. Our approach presents a promising strategy for effectively modulating the dielectric properties of BN, which is crucial for advanced electronics.

Physics↗
DOE OSTI2025

Preventing ash from poisoning proton–boron 11 fusion plasmas

Proton–boron 11 (pB11) fusion is safe and clean, but also difficult to harness for breakeven power production. Particularly deleterious are fusion-born alpha particles, which massively increase both plasma pressure and bremsstrahlung losses unless they are pulled promptly from the plasma. We show that even if one cannot extract the alphas quickly, one can still achieve net power production, by separating the plasma into two regions: a fusion region, accessible to all species, and an alpha storage region, accessible only to alphas and electrons. This new demixing strategy could make pB11 fusion much easier to achieve.

Ochs, Ian E. (ORCID:0000000260029169)↗
DOE OSTI2025

Ion dynamics in hexagonal boron nitride ionogel electrolytes

Ionogel electrolytes incorporating exfoliated hexagonal boron nitride (hBN) nanoplatelets are promising materials for next-generation energy storage systems. However, detailed understanding of their ion transport properties at the molecular level remains limited. This study employs diffusion and relaxation nuclear magnetic resonance (NMR) techniques, including fast-field cycling (FFC) NMR, to investigate the dynamics of ionic species in hBN-ionogels. By spanning a broad frequency range from 30 kHz using FFC NMR to high-field NMR (500–800 MHz), we reveal distinct relaxation mechanisms governing ion dynamics in ionogels with and without lithium salts. Our results highlight the role of hBN in modulating molecular rotation and translational motion, significantly affecting 1 H and 19 F relaxation profiles. The presence of Li + alters the dynamic behavior in ionogels, enhancing anion mobility at the interface. Notably, 7 Li relaxation reveals strong interactions with the hBN surface that cannot be detected by diffusion NMR. Furthermore, these findings underscore the importance of spanning a broad frequency range in NMR studies of ionogels and provide critical insights into optimizing their design as novel electrolytes.

Electrolytes↗
DOE OSTI2025

High-rate magnetron sputter deposition of low-stress boron carbide films on tilted substrates

Boron carbide is attractive for several applications, including nuclear fuel capsules for inertial confinement fusion (ICF). The fabrication of ICF capsules involves the deposition of ultrathick coatings with density and thickness uniformity on submicron length scales on non-planar (spherical) substrates. Such a deposition requires control of the deposition rate, residual stress, and film microstructure. Here, we systematically study the direct-current magnetron sputter deposition of B 4 C coatings with a full-face-erosion magnetron source as a function of substrate tilt and Ar working gas pressure. Film properties are correlated with results of plasma diagnostics and predictions of Monte Carlo simulations of ballistic sputtering and gas-phase transport. The fabrication of low-stress amorphous B 4 C films with deposition rates of 7μm/h is demonstrated.

Kawasaki, K. [Lawrence Livermore National Laborato↗
DOE OSTI2026

Bremsstrahlung constraints on proton-boron 11 inertial fusion

Proton-boron 11 (pB11) fusion is relatively safe and clean, but difficult to use for net power production, since bremsstrahlung radiation tends to radiate away power more quickly than it can be generated by fusion power, particularly once poisoning by alpha particles is taken into account. While in magnetic confinement fusion, this problem can be addressed by deconfining the alphas, in inertial confinement fusion (ICF), the alphas that heat the plasma linger for the duration of the reaction. Thus, it becomes essential to trap the bremsstrahlung radiation in the hotspot. Through burn simulations incorporating bremsstrahlung emission and reabsorption, we infer the necessary conditions to capture enough radiation to produce scientific breakeven in a pB11 ICF plasma. We find that breakeven requires a stagnation areal density roughly two orders of magnitude higher than the current state-of-the-art, at pressures three orders of magnitude higher.

Alpha particles↗
DOE OSTI2025

High-Power Impulse Magnetron Sputter Deposition of Boron Carbide with Full-Face Erosion Magnetron and Mixed Ar-Ne Plasma

Boron carbide (B 4 C) is an attractive inertial confinement fusion ablator material. The fabrication of B4C ablators by magnetron sputtering requires process optimization. To increase process flexibility, here we explore high-power impulse magnetron sputter (HiPIMS) deposition of B 4 C in pure Ar and mixed Ar-Ne plasmas. Here, the results show that higher plasma discharge currents can be reached with a mixed Ar-Ne plasma in the entire working pressure range studied (5 𝑡𝑜 50 mTorr). At 45 mTorr with 10% of Ne in the Ar-Ne mix, high peak target current densities of ~1 A cm −2 were demonstrated. Films deposited with such a mixed Ar-Ne plasma with a full-face erosion magnetron source on substrates biased at −25 V exhibited higher density and improved mechanical properties, albeit with higher compressive residual stresses compared to the case of HiPIMS deposition in a pure Ar plasma. This work demonstrates additional process flexibility of the HiPIMS discharge mode for the deposition of B 4 C coatings.

Ablator capsule↗
DOE OSTI2025

Catalytic reduction of carbon dioxide to methanol over defect-laden hexagonal boron nitride: insights into reaction mechanisms

Abstract We present a density functional theory-based mechanistic understanding of CO 2 hydrogenation to value-added products on a nitrogen-vacancy (V N ) defect in hexagonal boron nitride ( dh -BN). Activation occurs through back-donation to the π * orbitals of CO 2 from the frontier orbitals (defect state) of the h- BN sheet that are localized near a nitrogen-vacancy. Subsequent hydrogenation to methanol (CH 3 OH) and formic acid (HCOOH) proceed through vacancy-facilitated co-adsorption of hydrogen and CO 2 . More importantly, our reaction pathway analyses complimented by microkinetic modeling indicate that dh -BN is potentially a low-temperature, selective catalyst for CO 2 reduction to methanol. Our findings are in agreement with experiments conducted in a mechanical reactor that show high selectivity towards methanol formation for CO 2 hydrogenation on defect induced h- BN.

Jiang, Tao (ORCID:0000000304197288)↗
DOE OSTI2024

Impact of hydrogenation on the stability and mechanical properties of amorphous boron nitride

Abstract Interconnect materials with ultralow dielectric constant, and good thermal and mechanical properties are crucial for the further miniaturization of electronic devices. Recently, it has been demonstrated that ultrathin amorphous boron nitride (aBN) films have a very low dielectric constant, high density (above 2.1 g cm −3 ), high thermal stability, and mechanical properties. The excellent properties of aBN derive from the nature and degree of disorder, which can be controlled at fabrication, allowing tuning of the physical properties for desired applications. Here, we report an improvement in the stability and mechanical properties of aBN upon hydrogen doping. With the introduction of a Gaussian approximation potential for atomistic simulations, we investigate the changing morphology of aBN with varying H doping concentrations. We found that for 8 at% of H doping, the concentration ofsp 3 -hybridized atoms reaches to a maximum which leads to an improvement of thermal stability and mechanical properties by 20%. These results will be a guideline for experimentalists and process engineers to tune the growth conditions of aBN films for numerous applications.

Materials Science↗
DOE OSTI2024

Exploring dielectric properties in atomistic models of amorphous boron nitride

Abstract We report a theoretical study of dielectric properties of models of amorphous Boron Nitride, using interatomic potentials generated by machine learning. We first perform first-principles simulations on small (about 100 atoms in the periodic cell) sample sizes to explore the emergence of mid-gap states and its correlation with structural features. Next, by using a simplified tight-binding electronic model, we analyse the dielectric functions for complex three dimensional models (containing about 10.000 atoms) embedding varying concentrations of sp 1 , sp 2 and sp 3 bonds between B and N atoms. Within the limits of these methodologies, the resulting value of the zero-frequency dielectric constant is shown to be influenced by the population density of such mid-gap states and their localization characteristics. We observe nontrivial correlations between the structure-induced electronic fluctuations and the resulting dielectric constant values. Our findings are however just a first step in the quest of accessing fully accurate dielectric properties of as-grown amorphous BN of relevance for interconnect technologies and beyond.

Materials Science↗
DOE OSTI2024

Boron carbide films with reduced nodular defect density deposited by full-face erosion radio-frequency magnetron sputtering

Boron carbide coatings deposited by sputtering with conventional planar magnetrons exhibit nodular growth defects. Here, we demonstrate that the density of nodular defects in B 4 C films can be greatly reduced by using a full-face-erosion magnetron source that achieves a more uniform target erosion by sweeping the confining magnetic field over the target surface. Here, we systematically study properties of B 4 C films deposited on substrates with different tilt angles and demonstrate deposition of ultrathick films with compressive residual stress below 200MPa.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ion transport and ultra-efficient osmotic power generation in boron nitride nanotube porins

Nanotube porins form transmembrane nanomaterial-derived scaffolds that mimic the geometry and functionality of biological membrane channels. We report synthesis, transport properties, and osmotic energy harvesting performance of another member of the nanotube porin family: boron nitride nanotube porins (BNNTPs). Cryo–transmission electron microscopy imaging, liposome transport assays, and DNA translocation experiments show that BNNTPs reconstitute into lipid membranes to form functional channels of ~2-nm diameter. Ion transport studies reveal ion conductance characteristics of individual BNNTPs, which show an unusual C 1/4 scaling with ion concentration and pronounced pH sensitivity. Reversal potential measurements indicate that BNNTPs have strong cation selectivity at neutral pH, attributable to the high negative charge on the channel. BNNTPs also deliver very large power density up to 12 kW/m 2 in the osmotic gradient transport experiments at neutral pH, surpassing that of other BNNT-based devices by two orders of magnitude under similar conditions. Our results suggest that BNNTPs are a promising platform for mass transport and osmotic power generation.

36 MATERIALS SCIENCE↗