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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Etching-Chemistry-Driven Ruthenium Doping on Ti 3 C 2 T x MXene for Optimizing Electrochemical Performance

We demonstrate that the etching chemistry used during MXene synthesis from Ti 3 AlC 2 MAX phase significantly influences surface functionalization and structural vacancies, which in turn affect ruthenium (Ru) ion interactions. Using hydrofluoric acid (HF) and ammonium bifluoride (NH 4 HF 2 ) as etchants, we obtained MXene surfaces with distinct functional groups and Ti vacancies that impact Ru ion interactions and electrochemical performance. Both MXene variants (labeled MX(H) and MX(N), respectively) exhibited negative zeta potentials in their pristine state, but upon the addition of Ru the zeta potential for MX(H) reached 12.9 mV while that for MX(N) remained negative at −6.4 mV. This adsorption resulted in a 14.4-fold increase in the specific capacitance of MX(H)/Ru compared to pristine MX(H), whereas MX(N)/Ru exhibited only a 4.4-fold increase over its pristine counterpart. X-ray diffraction analysis identified the formation of ammonium titanium oxide fluoride, (NH 4 ) 3 TiOF 5 , on MX(N), which likely contributed to its reduced Ru adsorption. X-ray photoelectron spectroscopy suggested the presence of Ti vacancies in both MXene variants; however, their behavior toward Ru accommodation differed markedly, with MX(H) showing the most obvious shift in the Ti 2p peak in the XPS survey spectrum, while MX(N) showed the most obvious shift in the C 1s peak. Electron paramagnetic resonance spectroscopy further demonstrated a distinct alteration in the spectral signatures of MX(H) upon Ru addition, in contrast to the negligible changes in MX(N), indicating effective passivation of the Ti defect sites in MX(H) via vacancy-assisted Ru doping. Cyclic voltammetry showed that Ru-incorporated MX(H) nanocomposites exhibit more efficient redox-active sites, as reflected in their higher capacitance values. These findings highlight the pivotal role of MXene surface chemistry in controlling cation adsorption, providing valuable insights for the rational design of high-performance electrodes.

2D surface engineering↗
DOE OSTI2020

Evidence of a magnetic transition in atomically thin Cr 2 TiC 2 T x MXene

Two-dimensional (2D) transition metal carbides and nitrides known as MXenes have shown attractive functionalities such as high electronic conductivity, a wide range of optical properties, versatile transition metal and surface chemistry, and solution processability. Although extensively studied computationally, the magnetic properties of this large family of 2D materials await experimental exploration. 2D magnetic materials have recently attracted significant interest as model systems to understand low-dimensional magnetism and for potential spintronic applications. Here, we report on synthesis of Cr 2 TiC 2 T x MXene and a detailed study of its magnetic as well as electronic properties. Using a combination of magnetometry, synchrotron X-ray linear dichroism, and field- and angular-dependent magnetoresistance measurements, we find clear evidence of a magnetic transition in Cr 2 TiC 2 T x at approximately 30 K, which is not present in its bulk layered carbide counterpart (Cr 2 TiAlC 2 MAX phase). Overall, this work presents the first experimental evidence of a magnetic transition in a MXene material and provides an exciting opportunity to explore magnetism in this large family of 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Towards a mechanistic understanding of the sol–gel syntheses of ternary carbides

Sol–gel chemistry, while being extremely established, is to this day not fully understood, and much of the underlying chemistry and mechanisms are yet to be unraveled. Here, in this work, we elaborate on the sol–gel chemistry of Cr 2 GaC, the first layered ternary carbide belonging to the MAX phase family to ever be synthesized using this wet chemical approach. Leveraging a variety of both in- and ex situ characterization techniques, including X-ray and neutron powder diffraction, X-ray absorption fine structure analyses, total scattering analyses, and differential scanning calorimetry coupled with mass spectrometry, in-depth analyses of the local structures and reaction pathways are elucidated. While the metals first form tetrahedrally and octahedrally coordinated oxidic structures, that subsequently grow and crystallize into oxides, the carbon source citric acid sits on a separate reaction pathway, that does not merge with the metals until the very end. In fact, after decomposing it remains nanostructured and disordered graphite until the temperature allows for the reduction of the metal oxides into the layered carbide. Based on this, we hypothesize that the method is mostly applicable to systems where the needed metals are reducible by graphite around the formation temperature of the target phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Effect of Acid Etching Time in Ti 3 C 2 MXene’s Interlayer Spacing and Conductivity

Materials with sheet-like morphologies often form interconnected networks of layers or flakes, offering continuous channels for electron and ion transport in electrochemical energy storage applications. One such material is the recently discovered class of 2-D transition metal carbides/nitrides, called MXene, whose general formula is M n+1 X n T x (where M = transition metal; n = 1, 2, or 3; X = carbon or nitrogen; and T x = termination group such as –F, –OH, and/or =O). Ti 3 C 2 , one of the most studied MXene, can be synthesized by selectively etching the aluminum layer in Ti 3 AlC 2 (also called MAX phase). The most straightforward technique to exfoliate this layer is by wet-chemical etching with high-concentration hydrofluoric acid (HF). In this study, the effect of etching time on the morphology, interlayer spacing, and electrical conductivity of the resultant MXene was studied.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on MoC by Materials Project

MoC is Molybdenum Carbide MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.13 Å) and three longer (2.26 Å) Mo–C bond lengths. In the second Mo4+ site, Mo4+ is bonded to six equivalent C4- atoms to form a mixture of distorted edge and corner-sharing MoC6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. All Mo–C bond lengths are 2.19 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Mo4+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second C4- site, C4- is bonded to six Mo4+ atoms to form a mixture of face, edge, and corner-sharing CMo6 octahedra. The corner-sharing octahedra tilt angles range from 5–48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4AlC3 by Materials Project

Ta4AlC3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.89 Å. All Ta–C bond lengths are 2.17 Å. In the second Ta site, Ta is bonded to six C atoms to form a mixture of edge and corner-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.22 Å) and three longer (2.25 Å) Ta–C bond lengths. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C site, C is bonded to six equivalent Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsYb3Se4 by Materials Project

CsYb3Se4 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Cs–Se bond lengths are 3.63 Å. There are two inequivalent Yb+2.33+ sites. In the first Yb+2.33+ site, Yb+2.33+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.92 Å) and three longer (3.00 Å) Yb–Se bond lengths. In the second Yb+2.33+ site, Yb+2.33+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Yb–Se bond lengths are 2.96 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cs1+ and three equivalent Yb+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCs3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 2–39°. In the second Se2- site, Se2- is bonded to six Yb+2.33+ atoms to form a mixture of corner and edge-sharing SeYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4AlN3 by Materials Project

Ti4AlN3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six N atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.11 Å) and three longer (2.14 Å) Ti–N bond lengths. In the second Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ti–Al bond lengths are 2.83 Å. All Ti–N bond lengths are 2.07 Å. Al is bonded to six equivalent Ti and six equivalent Al atoms to form AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with six equivalent NTi6 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent NTi6 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 2.99 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Ti atoms to form NTi6 octahedra that share corners with three equivalent AlTi6Al6 cuboctahedra, corners with three equivalent NTi6 octahedra, edges with three equivalent AlTi6Al6 cuboctahedra, and edges with nine NTi6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second N site, N is bonded to six equivalent Ti atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlV4C3 by Materials Project

V4AlC3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two aluminum molecules and two V4C3 sheets oriented in the (0, 0, 1) direction. In each V4C3 sheet, there are two inequivalent V+2.25+ sites. In the first V+2.25+ site, V+2.25+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 2.00 Å. In the second V+2.25+ site, V+2.25+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing VC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.08 Å) and three longer (2.10 Å) V–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six V+2.25+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six equivalent V+2.25+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuF4 by Materials Project

Li3CuF4 is MAX Phase structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.04 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent CuF6 pentagonal pyramids, edges with nine LiF6 octahedra, and edges with three equivalent CuF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.02 Å) and three longer (2.04 Å) Li–F bond lengths. Cu1+ is bonded to six equivalent F1- atoms to form distorted CuF6 pentagonal pyramids that share corners with six equivalent LiF6 octahedra, edges with six equivalent LiF6 octahedra, and edges with six equivalent CuF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 9–10°. There are two shorter (2.30 Å) and four longer (2.31 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and three equivalent Cu1+ atoms to form a mixture of edge, face, and corner-sharing FLi3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–43°. In the second F1- site, F1- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4SiC3 by Materials Project

Nb4C3Si is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two silicon molecules and two Nb4C3 sheets oriented in the (0, 0, 1) direction. In each Nb4C3 sheet, there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.25 Å) and three longer (2.28 Å) Nb–C bond lengths. In the second Nb2+ site, Nb2+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.20 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Nb2+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six Nb2+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4AlN3 by Materials Project

Nb4AlN3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six N atoms to form a mixture of corner and edge-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.19 Å) and three longer (2.25 Å) Nb–N bond lengths. In the second Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Nb–Al bond lengths are 2.85 Å. All Nb–N bond lengths are 2.20 Å. Al is bonded to six equivalent Nb atoms to form distorted AlNb6 cuboctahedra that share corners with six equivalent NNb6 octahedra, edges with six equivalent AlNb6 cuboctahedra, and edges with six equivalent NNb6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Nb atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second N site, N is bonded to six Nb atoms to form NNb6 octahedra that share corners with three equivalent AlNb6 cuboctahedra, corners with three equivalent NNb6 octahedra, edges with three equivalent AlNb6 cuboctahedra, and edges with nine NNb6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4GaC3 by Materials Project

Ti4GaC3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two gallium molecules and two Ti4C3 sheets oriented in the (0, 0, 1) direction. In each Ti4C3 sheet, there are two inequivalent Ti+2.25+ sites. In the first Ti+2.25+ site, Ti+2.25+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.08 Å. In the second Ti+2.25+ site, Ti+2.25+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.15 Å) and three longer (2.23 Å) Ti–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Ti+2.25+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second C4- site, C4- is bonded to six Ti+2.25+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlV4N3 by Materials Project

V4AlN3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to six N atoms to form a mixture of edge and corner-sharing VN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.06 Å) and three longer (2.10 Å) V–N bond lengths. In the second V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All V–Al bond lengths are 2.79 Å. All V–N bond lengths are 1.96 Å. Al is bonded to six equivalent V and six equivalent Al atoms to form AlAl6V6 cuboctahedra that share corners with six equivalent AlAl6V6 cuboctahedra, corners with six equivalent NV6 octahedra, edges with six equivalent AlAl6V6 cuboctahedra, edges with six equivalent NV6 octahedra, and faces with six equivalent AlAl6V6 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. All Al–Al bond lengths are 2.94 Å. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent V atoms to form a mixture of edge and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second N site, N is bonded to six V atoms to form NV6 octahedra that share corners with three equivalent AlAl6V6 cuboctahedra, corners with three equivalent NV6 octahedra, edges with three equivalent AlAl6V6 cuboctahedra, and edges with nine NV6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4AlN3 by Materials Project

Ta4AlN3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six N atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.18 Å) and three longer (2.23 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ta–Al bond lengths are 2.83 Å. All Ta–N bond lengths are 2.20 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Ta atoms to form a mixture of edge and corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second N site, N is bonded to six Ta atoms to form a mixture of edge and corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Current-Activated Reactive Ultrafast Joining (CARUJ)

We have demonstrated Current Activated Reactive Ultrafast Joining (CARUJ) as a novel approach for rapid fabrication of similar and dissimilar materials, such as ceramic-ceramic and ceramic-metal joint assemblies. The CARUJ technology utilizes resistive heating of carbon-based materials to apply localized heat at, (through or around) joint zones at rates of 10 1 -10 2 ˚C/min, enabling joining at time scales considerably shorter (several minutes as opposed to hours) than conventional approaches for similar systems. Herein, we present our findings while evaluating the CARUJ concept. Three methods of heat application were evaluated: (i) using carbon joule heating elements to apply heat directly through the joint interface; (ii) using flexible joule heating elements to locally apply heat around the assembly interface; and (iii) non-contact heating of the joint assembly using inductive power. Schemes (ii) and (iii) proved to be the most effective in producing mechanically sound reliable joints. We demonstrated single-step fabrication of dense SiC-SiC joints with a Si- SiC interface using minimal pressure (1–2 MPa) in under 30 minutes. Measured average joint strengths of about 15 MPa are initially achieved for joined bodies when tested in single lap offset (SLO) compressive shear, while tuning of the interfacial composition along with a reduction in interlayer thickness, results in improved joint strengths of approximately 43 MPa. We further demonstrated SiC-SiC joining using Active Brazing Alloys (ABAs) proof of concept joining of tubular geometries. The versatility of CARUJ is demonstrated by utilizing non-contact heating via induction, to join dissimilar materials systems of SiC, SS316 and MAX phase ceramics with ABA interlayers. The localized and rapid heat application realizes a versatile material joining technique that can be extended for joining components at the plant site.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Multiscale Modeling of Silicon Carbide Cladding for Nuclear Applications: Thermal Performance Modeling

The complex multiscale and anisotropic nature of silicon carbide (SiC) ceramic matrix composite (CMC) makes it difficult to accurately model its performance in nuclear applications. The existing models for nuclear grade composite SiC do not account for the microstructural features and how these features can affect the thermal and structural behavior of the cladding and its anisotropic properties. In addition to the microstructural features, the properties of individual constituents of the composites and fiber tow architecture determine the bulk properties. Models for determining the relationship between the individual constituents’ properties and the bulk properties of SiC composites for nuclear applications are absent, although empirical relationships exist in the literature. Here, a hierarchical multiscale modeling approach was presented to address this challenge. This modular approach addressed this difficulty by dividing the various aspects of the composite material into separate models at different length scales, with the evaluated property from the lower-length-scale model serving as an input to the higher-length-scale model. The multiscale model considered the properties of various individual constituents of the composite material (fiber, matrix, and interphase), the porosity in the matrix, the fiber volume fraction, the composite architecture, the tow thickness, etc. By considering inhomogeneous and anisotropic contributions intrinsically, our bottom-up multiscale modeling strategy is naturally physics-informed, bridging constitutive law from micromechanics to meso-mechanics and structural mechanics. The effects that these various physical attributes and thermo-physical properties have on the composite’s bulk thermal properties were easily evaluated and demonstrated through the various analyses presented herein. Since silicon carbide fiber-reinforced SiC CMCs are also promising thermal–structural materials with a broad range of high-end technology applications beyond nuclear applications, we envision that the multiscale modeling method we present here may prove helpful in future efforts to develop and construct reinforced CMCs and other advanced composite nuclear materials, such as MAX phase materials, that can service under harsh environments of ultrahigh temperatures, oxidation, corrosion, and/or irradiation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗