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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Charge Density Wave and Ferromagnetism in Intercalated CrSBr

In materials with 1D electronic bands, electron–electron interactions can produce intriguing quantum phenomena, including spin-charge separation and charge density waves (CDW). Most of these systems, however, are non-magnetic, motivating a search for anisotropic materials where the coupling of charge and spin may affect emergent quantum states. Here, in this study, chemical intercalation of the van der Waals magnetic semiconductor CrSBr yields Li 0.17(2) (tetrahydrofuran) 0.26(3) CrSBr, which possesses an electronically driven quasi-1D CDW with an onset temperature above room temperature. Concurrently, electron doping increases the magnetic ordering temperature from 132 to 200 K and switches its interlayer magnetic coupling from antiferromagnetic to ferromagnetic. The spin-polarized nature of the anisotropic bands that give rise to this CDW enforces an intrinsic coupling of charge and spin. The coexistence and interplay of ferromagnetism and charge modulation in this exfoliatable material provide a promising platform for studying tunable quantum phenomena across a range of temperatures and thicknesses.

2D magnets↗
DOE OSTI2021

Polymer intercalation synthesis of glycoboehmite nanosheets

In this work, novel materials based on the aluminum oxyhydroxide boehmite phase were prepared using a glycothermal reaction in 1,4-butanediol. Under the synthesis conditions, the atomic structure of the boehmite phase is altered by the glycol solvent in place of the interlayer hydroxyl groups, creating glycoboehmite. The structure of glycoboehmite was examined in detail to determine that glycol molecules are intercalated in a bilayer structure, which would suggest that there is twice the expansion identified previously in the literature. This precursor phase enables synthesis of two new phases that incorporate either polyvinylpyrrolidone or hydroxylpropyl cellulose nonionic polymers. These new materials exhibit changes in morphology, thermal properties, and surface chemistry. All the intercalated phases were investigated using PXRD, HRSTEM, SEM, FT-IR, TGA/DSC, zeta potential titrations, and specific surface area measurement. These intercalation polymers are non-ionic and interact through wetting interactions and hydrogen bonding, rather than by chemisorption or chelation with the aluminum ions in the structure.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Revealing atomic-scale switching pathways in van der Waals ferroelectrics

Two-dimensional (2D) van der Waals (vdW) materials hold the potential for ultrascaled ferroelectric (FE) devices due to their silicon compatibility and robust polarization down to atomic scale. However, the inherently weak vdW interactions enable facile sliding between layers, introducing complexities beyond those encountered in conventional ferroelectric materials and presenting substantial challenges in uncovering intricate switching pathways. Here, we combine atomic-resolution imaging under in situ electrical biasing conditions with first-principles calculations to unravel the atomic-scale switching mechanisms in SnSe, a vdW group IV monochalcogenide. Our results uncover the coexistence of a consecutive 90° switching pathway and a direct 180° switching pathway from antiferroelectric (AFE) to FE order in this vdW system. Atomic-scale investigations and strain analysis reveal that the switching processes simultaneously induce interlayer sliding and compressive strain, while the lattice remains coherent despite the presence of multidomain structures. These findings elucidate vdW ferroelectric switching dynamics at atomic scale and lay the foundation for the rational design of 2D ferroelectric nanodevices.

Li, Xinyan [Rice University, Houston, TX (United S↗
DOE OSTI2022

Remote Epitaxy of III-V Solar Cells via Hydride Vapor Phase Epitaxy

The promise of remote epitaxy, in which epitaxial registry of a film can still be maintained through two-dimensional layers, has emerged from an advanced understanding of the interactions between two dimensional materials and bulk semiconductors. A promising application of this technology is to facilitate substrate reuse in epitaxial III-V systems, which could significantly reduce material cost and improve commercial viability of this high-efficiency photovoltaic technology. In this process the weak van der Waal bonds between the 2D layer and the III-V substrate make separation of epitaxially-grown layers simple and leaves a smooth substrate that can be reused for cost reduction. Here we present a study of growth parameters of GaAs on AlGaAs through a low dimensional carbon interlayer via hydride vapor phase epitaxy (HVPE). We Investigate the effect of various GaAs nucleation conditions such as V/III ratio, temperature and growth rate on film roughness, crystallinity, and degree of epitaxial alignment. We demonstrate growth of single crystal GaAs layer on top of the low dimensional carbon that follow the crystal orientation of the substrate. Surface roughness measured via AFM found that lower V/III ratios result in smoother III-V films grown on the low dimensional carbon, with a lowest RMS of ~60 nm obtained at a V/III ratio of 5. Growth temperatures are optimized at 650 C, as temperatures below 550 C show non-crystalline growth and higher temperature samples display very rough surfaces. Additionally, we investigate HVPE growth on various forms of low-dimensional carbon including transferred graphene, CVD-grown graphene, and MOCVD-growth amorphous carbon and find the latter to be most well suited for III-V growth as this method results in cleaner interface and potential for direct, large-area coverage. We also identify techniques to mitigate surface degradation in carbon layers as a function of both exposure time and growth environment by analyzing surface changes via x-ray reflectivity. We show growth of heteroepitaxial III-V solar cells on carbon interlayers and preliminary cell results, which are currently limited to 4% efficiency under one sun.

AlGaAs↗
DOE OSTI2023

K 2 Co 2 TeO 6 : A layered magnet with a S = 1 2 Co 2 + honeycomb lattice

Recent observations of Kitaev interactions in d 7 electron configurations have generated research interest in Co 2+ based honeycomb magnets. Here, we report the synthesis of a K 2 Co 2 TeO 6 single crystal. X-ray diffraction and electron microscopy experiments show that K 2 Co 2 TeO 6 crystallizes in a $P$6 3 /$mcm$ space group with undistorted honeycomb layers of Co 2+ ions. Anisotropic magnetic and thermodynamic characterizations demonstrate an effective S = $\frac{1}{2}$ state of Co 2+ at low temperature, competing magnetic phases, and weak magnetic transitions that can be suppressed by applying fields. Moreover, the interlayer K disorder level is tunable by thermal treatments, and it affects the magnetic features obviously. In conclusion, our findings provide a new and promising platform for studying Kitaev physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Room-temperature multiferroicity in sliding van der Waals semiconductors with sub-0.3 V switching

The search for van der Waals (vdW) multiferroic materials has been challenging but also holds great potential for the next-generation multifunctional nanoelectronics. The group-IV monochalcogenide, with an anisotropic puckered structure and an intrinsic in-plane polarization at room temperature, manifests itself as a promising candidate with coupled ferroelectric and ferroelastic order as the basis for multiferroic behavior. Unlike the intrinsic centrosymmetric AB stacking, we demonstrate a multiferroic phase of tin selenide (SnSe), where the inversion symmetry breaking is maintained in AA-stacked multilayers over a wide range of thicknesses. We observe that an interlayer-sliding-induced out-of-plane (OOP) ferroelectric polarization couples with the in-plane (IP) one, making it possible to control out-of-plane polarization via in-plane electric field and vice versa. Notably, thickness scaling yields a sub-0.3 V ferroelectric switching, which promises future low-power-consumption applications. Furthermore, coexisting armchair- and zigzag-like structural domains are imaged under electron microscopy, providing experimental evidence for the degenerate ferroelastic ground states theoretically predicted. Non-centrosymmetric SnSe, as the first layered multiferroic at room temperature, provides a novel platform not only to explore the interactions between elementary excitations with controlled symmetries, but also to efficiently tune the device performance via external electric and mechanical stress.

Chen, Rui [University of California, Berkeley, CA ↗
DOE OSTI2023

Quasi-one-dimensional Pb 5 Re 3 O 15 : A 5 d realization of the Heisenberg antiferromagnetic spin-1/2 chain

Quasi-one-dimensional (1D) magnetic compounds connect the exact solutions of low-dimensional magnetic geometries, which promise quantum spin liquid behavior and exotic quasiparticles, with real-world materials, in which competing magnetic interactions affect their implementation in quantum information science. Here, the structural determination and quasi-1D magnetic behavior of a previously unreported compound, Pb 5 ⁢Re 3 ⁡O 15 , is presented. Like the anisotropic triangular A 3 ⁢ReO 5 ⁢Cl 2 (A = Ba, Sr, Ca) materials, Pb 5 ⁢Re 3 ⁡O 15 contains [ReO 5 ] square pyramids inserted into anion-centered quasi-two-dimensional layers and hosts spin-1/2 moments on the Re 6+ ions. Pb 5 ⁢Re 3 ⁡O 15 , however, has a more ideal quasi-1D geometry than the A 3 ⁢ReO 5 ⁢Cl 2 materials, with larger interchain distances and interlayer spacing. Quasi-1D magnetic behavior in Pb 5 ⁢Re 3 ⁡O 15 is confirmed by fitting the temperature-dependent magnetic susceptibility with the Bonner-Fisher model for a spin-1/2 antiferromagnetically coupled chain, yielding an intrachain coupling constant of |J|/k B =54.5K. Pb 5 ⁢Re 3 ⁡O 15 is highly insulating at room temperature, and heat capacity data below 10 K reveal a linear-T contribution that suggests the presence of low-temperature spinon excitations. Finally, with a lack of three-dimensional ordering down to at least 0.6 K, Pb 5 ⁢Re 3 ⁡O 15 is proposed as a model system for studying the quantum magnetism of quasi-1D Heisenberg chains in a real-world 5d 1 antiferromagnetic material.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Observation of stacking engineered magnetic phase transitions within moiré supercells of twisted van der Waals magnets

Abstract Recent demonstrations of moiré magnetism, featuring exotic phases with noncollinear spin order in the twisted van der Waals (vdW) magnet chromium triiodide CrI 3 , have highlighted the potential of twist engineering of magnetic (vdW) materials. However, the local magnetic interactions, spin dynamics, and magnetic phase transitions within and across individual moiré supercells remain elusive. Taking advantage of a scanning single-spin magnetometry platform, here we report observation of two distinct magnetic phase transitions with separate critical temperatures within a moiré supercell of small-angle twisted double trilayer CrI 3 . By measuring temperature-dependent spin fluctuations at the coexisting ferromagnetic and antiferromagnetic regions in twisted CrI 3 , we explicitly show that the Curie temperature of the ferromagnetic state is higher than the Néel temperature of the antiferromagnetic one by ~10 K. Our mean-field calculations attribute such a spatial and thermodynamic phase separation to the stacking order modulated interlayer exchange coupling at the twisted interface of moiré superlattices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Toggling Stereochemical Activity through Interstitial Positioning of Cations between 2D V 2 O 5 Double Layers

The 5/6s 2 lone-pair electrons of p-block cations in their lower oxidation states are a versatile electronic and geometric structure motif that can underpin lattice anharmonicity and often engender electronic and structural instabilities that underpin the function of active elements in nonlinear optics, thermochromics, thermoelectrics, neuromorphic computing, and photocatalysis. In contrast to periodic solids where lone-pair-bearing cations are part of the structural framework, installing lone-pair-bearing cations in the interstitial sites of intercalation hosts provides a means of a systematically modulating electronic structure through the choice of the group and the period of the inserted cation while preserving the overall framework connectivity. The extent of stereochemical activity and the energy positioning of lone-pair-derived mid-gap states depend on the cation identity, stoichiometry, and strength of anion hybridization. V 2 O 5 polymorphs are versatile insertion hosts that can accommodate a broad range of s-, p-, and d-block cations. However, the insertion of lone-pair-bearing cations remains largely underexplored. In this article, we examine the implications of varying the 6s 2 cations situated in interlayer sites between condensed [V 4 O 10 ] n double layers. Systematic modulations of lattice distortions, electronic structure, and magnetic ordering are observed with increasing strength of stereochemical activity from group 12 to group 14 cations. We compare and contrast p-block-layered M x V 2 O 5 (M = Hg, Tl, and Pb) compounds and map the significance of local off-centering arising from the stereochemical activity of lone-pair cations to the emergence of filled antibonding lone-pair 6s 2 –O 2p-hybridized mid-gap states mediated by second-order Jahn–Teller distortions. Crystallographic studies of cation coordination environments and the resulting modulation of V–V interactions have been used in conjunction with variable-energy hard X-ray photoelectron spectroscopy measurements, first-principles electronic structure calculations, and crystal orbital Hamilton population analyses to decipher the origins of stereochemical activity. Magnetic susceptibility measurements reveal antiferromagnetic signatures for all the three compounds. However, the differences in V–V interactions significantly affect the energy balance of the superexchange interactions, resulting in an ordering temperature of 160 and 260 K for Hg 0.5 V 2 O 5 and δ-Tl 0.5 V 2 O 5 , respectively, as compared to 7 K for δ-Pb 0.5 V 2 O 5 . In δ-Pb 0.5 V 2 O 5 , the strong stereochemical activity of electron lone pairs and the resulting electrostatic repulsions enforce superlattice ordering, which strongly modifies the electronic localization patterns along the [V 4 O 10 ] slabs, resulting in disrupted magnetic ordering and an anomalously low ordering temperature. The results demonstrate a versatile strategy for toggling the stereochemical activity of electron lone pairs to modify the electronic structure near the Fermi level and to mediate superexchange interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Radiation-Induced Solid-State Transformations of Uranyl Peroxides

Single-crystal X-ray diffraction studies of pristine and γ-irradiated Ca 2 [UO 2 (O 2 ) 3 ]·9H 2 O reveal site-specific atomic-scale changes during the solid-state progression from a crystalline to X-ray amorphous state with increasing dose. Following γ-irradiation to 1, 1.5, and 2 MGy, the peroxide group not bonded to Ca 2+ is progressively replaced by two hydroxyl groups separated by 2.7 Å (with minor changes in the unit cell), whereas the peroxide groups bonded to Ca 2+ cations are largely unaffected by irradiation prior to amorphization, which occurs by a dose of 3 MGy. The conversion of peroxide to hydroxyl occurs through interaction of neighboring lattice H 2 O molecules and ionization of the peroxide O–O bond, which produces two hydroxyls, and allows isolation of the important monomer building block, UO 2 (O 2 ) 2 (OH) 2 4– , that is ubiquitous in uranyl capsule polyoxometalates. Steric crowding in the equatorial plane of the uranyl ion develops and promotes transformation to an amorphous phase. In contrast, γ-irradiation of solid Li 4 [(UO 2 )(O 2 ) 3 ]·10H 2 O results in a solid-state transformation to a well-crystallized peroxide-free uranyl oxyhydrate containing sheets of equatorial edge and vertex-sharing uranyl pentagonal bipyramids with likely Li and H 2 O in interlayer positions. The irradiation products of these two uranyl triperoxide monomers are compared via X-ray diffraction (single-crystal and powder) and Raman spectroscopy, with a focus on the influence of the Li + and Ca 2+ countercations. Highly hydratable and mobile Li+ yields to uranyl hydrolysis reactions, while Ca 2+ provides lattice rigidity, allowing observation of the first steps of radiation-promoted transformation of uranyl triperoxide.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Pressure-Dependent Magnetic Properties of Quasi-2D Cr 2 Si 2 Te 6 and Mn 3 Si 2 Te 6

Recently, pressure has been used to induce structural and magnetic phase transitions in many layered quantum materials whose layers are linked by van der Waals forces. Materials with such weakly held layers allow for relatively easy manipulation of the superexchange mechanism, which can give rise to novel magnetic behavior. Here, using hydrostatic pressure as a disorderless means to manipulate the interlayer coupling, we applied pressure on two quasi-2D sister compounds, namely, Cr 2 Si 2 Te 6 (CST) and Mn 3 Si 2 Te 6 (MST), up to ~1 GPa. Magnetic property measurements with the application of pressure revealed that the ferromagnetic transition temperature decreases in CST, while the opposite occurs for the ferrimagnetic MST. In MST, magnetization decreases with the increase in pressure, and such a trend is not clearly observed within the pressure range studied for CST. The overall pressure effect on magnetic characteristics such as exchange couplings and magnetic anisotropy energies is also examined theoretically using density functional theory. Exchange coupling in MST is strongly frustrated, and the first nearest neighbor interaction is the most dominant of the components with the strongest pressure dependence. In CST, the exchange coupling parameters exhibit very little dependence on pressure. This combined experimental and theoretical work has the potential to expand to other relevant quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

GrAMME: Semisupervised Learning Using Multilayered Graph Attention Models

Modern data analysis pipelines are becoming increasingly complex due to the presence of multiview information sources. While graphs are effective in modeling complex relationships, in many scenarios, a single graph is rarely sufficient to succinctly represent all interactions, and hence, multilayered graphs have become popular. Though this leads to richer representations, extending solutions from the single-graph case is not straightforward. Consequently, there is a strong need for novel solutions to solve classical problems, such as node classification, in the multilayered case. In this article, we consider the problem of semisupervised learning with multilayered graphs. Though deep network embeddings, e.g., DeepWalk, are widely adopted for community discovery, we argue that feature learning with random node attributes, using graph neural networks, can be more effective. To this end, we propose to use attention models for effective feature learning and develop two novel architectures, GrAMME-SG and GrAMME-Fusion, that exploit the interlayer dependences for building multilayered graph embeddings. Using empirical studies on several benchmark data sets, we evaluate the proposed approaches and demonstrate significant performance improvements in comparison with the state-of-the-art network embedding strategies. The results also show that using simple random features is an effective choice, even in cases where explicit node attributes are not available.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials

Ab initio calculations of electron-phonon interactions including the polar Fröhlich coupling have advanced considerably in recent years. The Fröhlich electron-phonon matrix element is by now well understood in the case of bulk three-dimensional (3D) materials. In the case of two-dimensional (2D) materials, the standard procedure to include Fröhlich coupling is to employ Coulomb truncation, so as to eliminate artificial interactions between periodic images of the 2D layer. While these techniques are well established, the transition of the Fröhlich coupling from three to two dimensions has not been investigated. Furthermore, it remains unclear what error one makes when describing 2D systems using the standard bulk formalism in a periodic supercell geometry. In this work, we generalize previous work on the ab initio Fröhlich electron-phonon matrix element in bulk materials by investigating the electrostatic potential of atomic dipoles in a periodic supercell consisting of a 2D material and a continuum dielectric slab. We obtain a unified expression for the matrix element, which reduces to the existing formulas for three-dimensional and 2D systems when the interlayer separation tends to zero or infinity, respectively. This expression enables an accurate description of the Fröhlich matrix element in 2D systems without resorting to Coulomb truncation. We validate our approach by direct ab initio density-functional perturbation theory calculations for monolayer BN and MoS 2 , and we provide a simple expression for the 2D Fröhlich matrix element that can be used in model Hamiltonian approaches. The formalism outlined in this work may find applications in calculations of polarons, quasiparticle renormalization, transport coefficients, and superconductivity, in 2D and quasi-2D materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Constraining the Hydration of Clay Minerals and Abundances of Amorphous Phases in Gale Crater, Mars

Both water and organic matter are required for the development and persistence of life. Phyllosilicates (clay minerals) have high surface areas that easily sorb water and organic matter. The Curiosity rover has investigated several hundred meters of stratigraphy in Gale crater, including where clays were detected from orbit. Previous results have suggested that subsurface hydration is greatest in units with the most abundant clays, suggesting that these minerals may be hydrated. Organics have also been found throughout Gale crater. Smectites are the most common and abundant phyllosilicates in Gale crater samples and can expand and sorb water and organics in interlayer sites. The most common organic sorption processes on Earth typically involve water or hydroxyl, so hydrated phyllosilicates are good candidates for organic preservation. Using newly derived subsurface hydration results with previously published mineralogy and geochemistry, we derived modeled constraints on the abundances of hydrated amorphous phases, “excess” water, and “excess” cations. These “excess” phases are not accounted for by published crystalline phase abundances or by amorphous phases constrained here. We found correlations between smectites and both “excess” water and “excess” cation abundances, indicating that smectites in Gale crater are hydrated and that cation bridging could be a mechanism for sorption of organics. Our results also show the persistence of amorphous sulfates, opal-A, and volcanic or impact glass, which indicate low water-rock interactions. Increased abundances of sulfates and glass in stratigraphically higher samples may indicate lower water availability and environmental aridification during the time these units were being deposited.

58 GEOSCIENCES↗
DOE OSTI2022

The Critical Stack Pressure to Alter Void Generation at Li/Solid-Electrolyte Interfaces during Stripping

The lithium stripping process generates vacancies, which may accumulate as voids and lead to uneven current distribution and dendrite growth in the following plating cycles. A stack pressure is typically required during stripping, but how to optimize the stack pressure is not clear. In this work, extremely lithiophilic Li/Li 2 O and lithiophobic Li/LiF interfaces were used to reveal the combining effect of interface interaction and stack pressure induced lithium creep on the stripping critical current density (CCD). A multiscale simulation scheme with Density Functional Theory (DFT), kinetic Monte Carlo (KMC) simulations, and an analytical model was developed. The analytical model predicted lithiophobic interfaces require a higher stack pressure than lithiophilic interfaces to reach the same CCD. The KMC simulations also showed higher stack pressure is needed at lithiophobic interfaces to accelerate Li vacancy diffusion into the bulk and maintain a flat surface. This stack pressure needs to be high enough to alter the Li forward-and-backward hopping barriers at the interface. This multiscale simulation scheme illustrates the importance to include the chemical-mechanical effects during Li stripping morphology evolution. It can be used to design ideal interlayer coating materials to maintain a flat Li surface during cycling.

25 ENERGY STORAGE↗
DOE OSTI2021

Li interaction-induced phase transition from black to blue phosphorene

A comprehensive first-principle calculation has been carried out and revealed that at sufficiently high Li concentration and certain well-defined configurations a phase transition from black to blue phosphorene can take place. Blue phosphorene, a newly predicted allotrope of phosphorus, possesses unique crystalline and electronic structure and is a promising candidate, not only for fundamental research but also for electronic and optoelectronic applications. Methods to growth high quality blue phosphorene layers are highly desirable but challenging. Here, a novel kinetic pathway to grow blue phosphorene layers from black phosphorene layers via Li intercalation is proposed based on first principle study. This study pointed out that Li atoms intercalated in black phosphorene could act as ‘catalyst’ in the ‘reactive region’ of the lone pair of P atoms, leading to a P-P bond breaking and subsequently, a local structural transformation from orthorhombic lattice to an assembly of parallel narrow nanoribbons with rhombohedra-like symmetry. During Li deintercalation, these nanoribbons are self-mended and form blue phosphorene layers. The interlayer distance was found 4.60 Å for double layer with AA stacking and 4.13 Å for multilayer with ABC stacking, respectively, indicating a monolayer blue phosphorene can be mechanically exfoliated. Furthermore, this study also points out the possibility of new phases in other systems, where intercalation can lead to an unexpected structural phase transition and even a discovery of novel materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Magnetic multilayer edges in Bernal-stacked hexagonal boron nitride

Single-layer h-BN is known to have edges with unique magnetism; however, in the commonly fabricated multilayer AA'-h-BN, edge relaxations occur that create interlayer bonds and eliminate the unpaired electrons at the edge. Recently, a robust method of growing the unconventional Bernal-stacked h-BN (AB-h-BN) has been reported. Here, we use theoretical approaches to investigate the nitrogen-terminated zigzag edges in AB-h-BN that can be formed in a controlled fashion using a high-energy electron beam. We find that these "open"edges remain intact in bilayer and multilayer AB-h-BN, enabling researchers potentially to investigate these edge states experimentally. We also investigate the thermodynamics of the spin configurations at the edge by constructing a lattice model that is based on parameters extracted from a set of first-principles calculations. We find that the edge spins in neighboring layers interact very weakly, resulting in a sequence of independent spin chains in multilayer samples. By solving this model using Monte Carlo simulations, we can determine nm-scale correlation lengths at liquid-N 2 temperatures and lower. At low temperatures, these edges may be utilized in magnetoresistance and spintronics applications.

1-dimensional spin chains↗
DOE OSTI2023

Irradiation-enhanced Interactions at UO 2 /Al 2 O 3 /Al Interfaces

Combustion synthesis is used to prepare thin UO 2 films on aluminum alloy substrates. This simple preparation method involves electrospraying uranyl nitrate + acetylacetone + 2-methoxyethanol solution on the substrate, followed by a short annealing at 350 or 550 °C. The irradiation of films with a 40 Ar 2+ ion beam (energy of 1.7 MeV and fluences of 7.7 × 10 16 and 1.3 × 10 17 ions/cm 2 ) is conducted to investigate irradiation-induced restructuring processes. High-resolution transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS) investigations show that the annealing temperature significantly influences the crystallinity and stability of materials during irradiation. A small amount of Mg in the alloy substrate diffuses into the amorphous Al 2 O 3 interfacial layer between the film and the substrate. Local thermal spikes from the incoming ions facilitate the irradiation-induced mixing of immiscible Al 2 O 3 and UO 2 for the materials prepared at 350 °C. This mass diffusion produces relatively large cavities at the interface. Selective diffusion of a more significant amount of Mg for the materials prepared at 550 °C suppresses the mixing of the Al 2 O 3 interlayer with the film but forms Mg y U 1–y O 2±x solid solutions during irradiation. Local thermal heating triggers the precipitation of a discontinuous crystalline MgO layer close to the film surface. As a result, the enhanced and selective diffusion of Mg into the film makes the materials prepared at 550 °C more robust and mechanically stable than those prepared at 350 °C.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗