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Register a new userMolten salt synthesis of a nanolaminated Sc2SnC MAX Phase
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The MAX phases are a family of of ternary layered material with both metal and ceramic properties, and it is also precursor ma-terials for synthesis of two-dimensional MXenes. The theory predicted that there are more than 600 stable ternary layered MAX phases. At present, there are more than 80 kinds of ternary MAX phases synthesized through experiments, and few reports on MAX phases where M is a rare earth element. In this study, a new MAX phase Sc2SnC with rare earth element Sc at the M sites was synthesized through the reaction sintering of Sc, Sn, and C mixtures. Phase composition and microstructure of Sc2SnC were confirmed by X-ray diffraction, scanning electron microscopy and X-ray energy spectrum analysis. And structural stability, mechanical and electronic properties of Sc2SnC was investigated via density functional theory. This study open a door for ex-plore more unknown ternary layered rare earth compounds Ren+1SnCn (Re=Sc, Y, La-Nd, n=1) and corresponding rare earth MXenes.
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Nanolaminated materials are important because of their exceptional properties and wide range of applications. Here, we demonstrate a general approach to synthesize a series of Zn-based MAX phases and Cl-terminated MXenes originating from the replacement reaction between the MAX phase and the late transition metal halides. The approach is a top-down route that enables the late transitional element atom (Zn in the present case) to occupy the A site in the pre-existing MAX phase structure. Using this replacement reaction between Zn element from molten ZnCl2 and Al element in MAX phase precursors (Ti3AlC2, Ti2AlC, Ti2AlN, and V2AlC), novel MAX phases Ti3ZnC2, Ti2ZnC, Ti2ZnN, and V2ZnC were synthesized. When employing excess ZnCl2, Cl terminated MXenes (such as Ti3C2Cl2 and Ti2CCl2) were derived by a subsequent exfoliation of Ti3ZnC2 and Ti2ZnC due to the strong Lewis acidity of molten ZnCl2. These results indicate that A-site element replacement in traditional MAX phases by late transition metal halides opens the door to explore MAX phases that are not thermodynamically stable at high temperature and would be difficult to synthesize through the commonly employed powder metallurgy approach. In addition, this is the first time that exclusively Cl-terminated MXenes were obtained, and the etching effect of Lewis acid in molten salts provides a green and viable route to prepare MXenes through an HF-free chemical approach.
New MAX phases Ti2(AlxCu1-x)N and Nb2CuC were synthesized by A-site replacement by reacting Ti2AlN and Nb2AlC, respectively, with CuCl2 or CuI molten salt. X-ray diffraction, scanning electron microscopy, and atomically-resolved scanning transmission electron microscopy showed complete A-site replacement in Nb2AlC, which lead to formation of Nb2CuC. However, the replacement of Al in Ti2AlN phase was only close to complete at Ti2(Al0.1Cu0.9)N. Density-functional theory calculations corroborated the structural stability of Nb2CuC and Ti2CuN phases. Moreover, the calculated cleavage energy in these Cu-containing MAX phases are weaker than in their Al-containing counterparts, indicating that they are precursor candidates for MXene derivation.
Two dimensional (2D) ferromagnetic materials have attracted much attention in the fields of condensed matter physics and materials science, but their synthesis is still a challenge given their limitations on structural stability and susceptibility to oxidization. MAX phases nanolaminated ternary carbides or nitrides possess a unique crystal structure in which single-atom-thick A sublayers are interleaved by two dimensional MX slabs, providing nanostructured templates for designing 2D ferromagnetic materials if the non-magnetic A sublayers can be substituted replaced by magnetic elements. Here, we report three new ternary magnetic MAX phases (Ta2FeC, Ti2FeN and Nb2FeC) with A sublayers of single-atom-thick 2D iron through an isomorphous replacement reaction of MAX precursors (Ta2AlC, Ti2AlN and Nb2AlC) with a Lewis acid salts (FeCl2). All these MAX phases exhibit ferromagnetic (FM) behavior. The Curie temperature (Tc) of Ta2FeC and Nb2FeC MAX phase are 281 K and 291 K, respectively, i.e. close to room temperature. The saturation magnetization of these ternary magnetic MAX phases is almost two orders of magnitude higher than that of V2(Sn,Fe)C MAX phase whose A-site is partial substituted by Fe. Theoretical calculations on magnetic orderings of spin moments of Fe atoms in these nanolaminated magnetic MAX phases reveal that the magnetism can be mainly ascribed to intralayer exchange interaction of the 2D Fe atomic layers. Owning to the richness in composition of MAX phases, there is a large compositional space for constructing functional single-atom-thick 2D layers in materials using these nanolaminated templates.
The structure of the molten salt (LiF)$_{0.465}$(NaF)$_{0.115}$(KF)$_{0.42}$ (FLiNaK), a potential coolant for molten salt nuclear reactors, has been studied by ab initio molecular dynamics simulations and neutron total scattering experiments. We find that the salt retains well-defined short-range structural correlations out to approximately 9 Angstroms at typical reactor operating temperatures. The experimentally determined pair distribution function can be described with quantitative accuracy by the molecular dynamics simulations. These results indicate that the essential ionic interactions are properly captured by the simulations, providing a launching point for future studies of FLiNaK and other molten salts for nuclear reactor applications.
Environmental concerns are the chief drive for more innovative recycling techniques for end-of-life polymeric products. One attractive option is taking advantage of C and H content of polymeric waste in steelmaking industry. In this work, we examined the interaction of two high production polymers, i.e., polyurethane and polysulfide with molten iron using ab initio molecular dynamics simulation. We demonstrate that both polymers can be used as carburizers for molten iron. Additionally, we found that light weight H$_2$ and CH$_x$ molecules were released as by-products of the polymer-molten iron interaction. The outcomes of this study will have applications in the carburization of molten iron during ladle metallurgy and waste plastic injection in electric arc furnace.
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