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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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11 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Synthesis and Properties of Bulk Mg 3 WN 4 in a Wurtzite-Derived Structure

Experimental synthesis of theoretically predicted materials with controlled elemental coordination environments can lead to the realization of useful properties, such as facile ion transport or ferroelectric switching. Among such materials are ternary nitrides in the Mg−W−N composition space, where several stable and metastable compounds have been predicted and synthesized recently in bulk and film forms. Here, we report for the first time on the bulk synthesis of Mg 3 WN 4 in a wurtzite-derived crystal structure via a solid-state metathesis reaction. In situ synchrotron powder X-ray diffraction shows how the ion exchange proceeds from Li 6 WN 4 + MgCl 2 precursors to Mg 3 WN 4 + LiCl products, with the reaction starting slowly near 380 °C and completing by 600 °C, including the presence of a competing disordered rocksalt-derived phase (Mg,W)N above 440 °C. The follow-up ex situ powder synthesis at 400 °C for 0.5 h with 10% excess MgCl 2 reveals the cation-ordered nature of the wurtzite-derived Mg 3 WN 4 structure with polar symmetry confirmed by second-harmonic generation measurements. Optical absorption spectra, chemical composition analysis, and electron microscopy imaging suggest that bulk Mg 3 WN 4 obtained via metathesis reaction is prone to defect formation. Overall, this study shows that selective ex situ synthesis of the phase-pure ternary nitrides, informed by in situ measurements, is possible by carefully controlling the thermal budget of the reaction and paves the way toward property characterization of the Mg 3 WN 4 wurtzite-derived material.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(WN)2 by Materials Project

Zn(WN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zn(WN)2 sheet oriented in the (0, 0, 1) direction. W2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both W–N bond lengths are 1.93 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.07 Å. N3- is bonded to two equivalent W2+ and two equivalent Zn2+ atoms to form corner-sharing NZn2W2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WN by Materials Project

NW1 is Boron Nitride structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. W3+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. There are one shorter (2.00 Å) and three longer (2.08 Å) W–N bond lengths. N3- is bonded in a rectangular see-saw-like geometry to four equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WN by Materials Project

NW1 is Tungsten Carbide-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. W3+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing WN6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of W–N bond distances ranging from 2.16–2.33 Å. N3- is bonded to six equivalent W3+ atoms to form a mixture of distorted edge and corner-sharing NW6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Synthesis and Photodriven Hydrogenation of Tungsten Nitride Complexes Prepared from Dinitrogen Cleavage

Oxidation of the Chatt-type tungsten dinitrogen compound, trans-(depe) 2 W(N 2 ) 2 (depe = Et 2 PCH 2 CH 2 PEt 2 ), with [(η 5 -C 5 H 5 ) 2 Fe][BAr F 4 ] (BAr F 4 = B(3,5-(CF 3 ) 2 C 6 H 3 ) 4 ) resulted in isolation of [(depe) 2 WN][BAr F 4 ], a rare example of a tungsten(IV) nitride prepared from N 2 cleavage. A bimetallic μ-N 2 ditungsten intermediate supported by terminal N 2 ligands was identified, and irradiation with visible light promoted dinitrogen cleavage and formation of [(depe) 2 WN][BAr F 4 ]. Performing the analogous one-electron oxidation of the related tungsten dinitrogen compound, trans-(dppe) 2 W(N 2 ) 2 (dppe = Ph 2 PCH 2 CH 2 PPh 2 ), furnished the corresponding cationic, 17-electron tungsten dinitrogen complex, [(dppe) 2 W(N 2 ) 2 ][BAr F 4 ], that was characterized by X-ray diffraction and vibrational and EPR spectroscopies. The generation of [(dppe) 2 W(N)][BAr F 4 ] was observed in low yield from the in situ formed mixed N 2 -bridged compound, [(N 2 )(depe) 2 W(μ-N 2 )W(dppe) 2 (N 2 )][BAr F 4 ] 2 , and was confirmed by independent synthesis using 1-azidoadamantane. Addition of ammonia or water to [(depe) 2 WN][BAr F 4 ] resulted in formation of the cationic imide and hydroxide complexes, [(depe) 2 W(NH)(X)][BAr F 4 ] (X = NH 2 , OH). Irradiation of [(depe) 2 WN][BAr F 4 ] with 440 nm visible light in the presence of Ir(ppy) 3 (ppy = 2-phenylpyridine) under 4 atm of dihydrogen resulted in hydrogenation of the tungsten nitride to the cationic tungsten pentahydride, [(depe) 2 WH 5 ][BAr F 4 ], with the release of free ammonia in 21% yield, a rare example of ammonia generation from dinitrogen and dihydrogen from a well-defined tungsten nitride.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Ginzburg--Landau functionals in the large-graph limit

Ginzburg–Landau (GL) functionals on graphs, which are relaxations of graph-cut functionals on graphs, have yielded a variety of insights in image segmentation and graph clustering. In this paper, we study large-graph limits of GL functionals by taking a functional-analytic view of graphs as nonlocal kernels. For a graph Wn with n nodes, the corresponding graph GL functional GL W n ϵ is an energy for functions on Wn. We minimize GL functionals on sequences of growing graphs that converge to functions called graphons. For such sequences of graphs, we show that the graph GL functional Γ-converges to a continuous and nonlocal functional that we call the graphon GL functional. We investigate the sharp-interface limits of the graph GL and graphon GL functionals, and we relate these limits to a nonlocal total-variation (TV) functional. We express the limiting GL functional in terms of Young measures and thereby obtain a probabilistic interpretation of the minimization problem in the large-graph limit. Finally, to develop intuition about graphon GL functionals, we determine the GL minimizer for several example families of graphons.

Zhang, Edith↗
DOE OSTI2024

High‐Pressure Synthesis of Ultra‐Incompressible, Hard and Superconducting Tungsten Nitrides

Abstract Transition metal nitrides, particularly those of 5 d metals, are known for their outstanding properties, often relevant for industrial applications. Among these metal elements, tungsten is especially attractive given its low cost. In this high‐pressure investigation of the W–N system, two novel ultra‐incompressible tungsten nitride superconductors, namely W 2 N 3 and W 3 N 5 , are successfully synthesized at 35 and 56 GPa, respectively, through a direct reaction between N 2 and W in laser‐heated diamond anvil cells. Their crystal structure is determined using synchrotron single‐crystal X‐ray diffraction. While the W 2 N 3 solid's sole constituting nitrogen species are N 3‐ units, W 3 N 5 features both discrete N 3‐ as well as N 2 4‐ pernitride anions. The bulk modulus of W 2 N 3 and W 3 N 5 is experimentally determined to be 380(3) and 406(7) GPa, and their ultra‐incompressible behavior is rationalized by their constituting WN 7 polyhedra and their linkages. Importantly, both W 2 N 3 and W 3 N 5 are recoverable to ambient conditions and stable in air. Density functional theory calculations reveal W 2 N 3 and W 3 N 5 to have a Vickers hardness of 30 and 34 GPa, and superconducting transition temperatures at ambient pressure (50 GPa) of 11.6 K (9.8 K) and 9.4 K (7.2 K), respectively. Additionally, transport measurements performed at 50 GPa on W 2 N 3 corroborate with the calculations.

Chemistry↗
DOE OSTI2022

Electronegative metal dopants improve switching variability in Al 2 ⁢O 3 resistive switching devices

Resistive random-access memories are promising for nonvolatile memory and brain-inspired computing applications. High variability and low yield of these devices are key drawbacks hindering reliable training of physical neural networks. In this paper, we show that doping an oxide electrolyte, Al 2 ⁢O 3 , with electronegative metals makes resistive switching significantly more reproducible, surpassing the reproducibility requirements for obtaining reliable hardware neuromorphic circuits. Based on density functional theory calculations, the underlying mechanism is hypothesized to be the ease of creating oxygen vacancies in the vicinity of electronegative dopants due to the capture of the associated electrons by dopant midgap states and the weakening of Al-O bonds. These oxygen vacancies and vacancy clusters also bind significantly to the dopant, thereby serving as preferential sites and building blocks in the formation of conducting paths. Throughout this work, we validate this theory experimentally by implanting different dopants over a range of electronegativities in devices made of multiple alternating layers of Al 2 ⁢O 3 and WN and find superior repeatability and yield with highly electronegative metals, Au, Pt, and Pd. These devices also exhibit a gradual SET transition, enabling multibit switching that is desirable for analog computing.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Massive Stars in Molecular Clouds Rich in High-energy Sources: The Bridge of G332.809–0.132 and CS 78 in NGC 6334

Detections of massive stars in the direction of the H ii region CS 78 in NGC 6334 and of G332.809−0.132 are here presented. The region covered by the G332.809−0.132 complex coincides with the RCW 103 stellar association. In its core (40′ in radius), approximately 110 OB candidate stars (K {sub s} < 10 mag and 0.4 < A{sub K{sub s}} < 1.6 mag) were identified using 2MASS, DENIS, and GLIMPSE data. This number of OB stars accounts for more than 50% of the observed number of Lyman continuum photons from this region. Medium-resolution K-band spectra were obtained for seven early types, including one WN 8 star and one Ofpe/WN 9 star; the latter is located near the RCW 103 remnant and its luminosity is consistent with a distance of ≈3 kpc. The area analyzed encloses 9 of the 34 OB stars previously known in RCW 103, as well as IRAS 16115−5044, which we reclassify as a candidate luminous blue variable. The line of sight is particularly interesting, crossing three spiral arms; a molecular cloud at −50 (with RCW 103 in the Scutum-Crux arm) and another at −90 km s{sup −1} (in the Norma arm) are detected, both rich in massive stars and supernova remnants. We also report the detection of a B supergiant as the main ionizing source of CS 78, 2MASS J17213513−3532415. Medium-resolution H- and K-band spectra display H i and He i lines, as well as Fe ii lines. By assuming a distance of 1.35 kpc, we estimate a bolometric magnitude of −6.16, which is typical of supergiants.

79 ASTRONOMY AND ASTROPHYSICS↗