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At least 667 records · Page 37

Processability and Material Behavior of NiTi Shape Memory Alloys Using Wire Laser-Directed Energy Deposition (WL-DED)

Utilizing additive manufacturing (AM) techniques with shape memory alloys (SMAs) like NiTi shows great promise for fabricating highly flexible and functionally superior 3D metallic structures. Compared to methods relying on powder feedstocks, wire-based additive manufacturing processes provide a viable alternative, addressing challenges such as chemical composition instability, material availability, higher feedstock costs, and limitations on part size while simplifying process development. This study presented a novel approach by thoroughly assessing the printability of Ni-rich Ni55.94Ti (Wt. %) SMA using the wire laser-directed energy deposition (WL-DED) technique, addressing the existing knowledge gap regarding the laser wire-feed metal additive manufacturing of NiTi alloys. For the first time, the impact of processing parameters—specifically laser power (400–1000 W) and transverse speed (300–900 mm/min)—on single-track fabrication using NiTi wires in the WL-DED process was examined. An optimal range of process parameters was determined to achieve high-quality prints with minimal defects, such as wire dripping, stubbing, and overfilling. Building upon these findings, we printed five distinct cubes, demonstrating the feasibility of producing nearly porosity-free specimens. Notably, this study investigated the effect of energy density on the printed part density, impurity pick-up, transformation temperature, and hardness of the manufactured NiTi cubes. The results from the cube study demonstrated that varying energy densities (46.66–70 J/mm3) significantly affected the quality of the deposits. Lower to intermediate energy densities achieved high relative densities (>99%) and favorable phase transformation temperatures. In contrast, higher energy densities led to instability in melt pool shape, increased porosity, and discrepancies in phase transformation temperatures. These findings highlighted the critical role of precise parameter control in achieving functional NiTi parts and offer valuable insights for advancing AM techniques in fabricating larger high-quality NiTi components. Additionally, our research highlighted important considerations for civil engineering applications, particularly in the development of seismic dampers for energy dissipation in structures, offering a promising solution for enhancing structural performance and energy management in critical infrastructure.

Dabbaghi, Hediyeh

Understanding grain refinement and intergranular gas bubble evolution in U-10Mo fuel using phase-field modeling

Monolithic U-10Mo fuel undergoes significant microstructural changes in the form of grain refinement and gas bubble formation during burnup, which degrades its mechanical properties. In this talk, I present a phase-field model for microstructure evolution in U-10Mo developed using the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework. Simulations demonstrate that grain refinement initiates at pre-existing grain boundaries (GBs) to eliminate the lattice distortion energy caused by the accumulation of self-interstitial loops. By employing an equation of state for xenon gas, we simulate the evolution of gas bubbles in the polycrystal microstructure. Large, interconnected bubbles are found to form along the triple junctions. The effects of defect production rate, diffusivities and GB mobility on the microstructure evolution are systematically studied. Homogenization is employed on the microstructures to obtain effective elastic constants and diffusivity as a function of fission density. The simulations provide critical insights on microstructure and property degradation in U-10Mo fuel.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS

Detecting rare earth elements via optically detected magnetic resonance (ODMR) and spin-relaxometry using nitrogen vacancy centers in nanodiamonds

Nanodiamonds embedded with nitrogen-vacancy (NV) centers are emerging as powerful tools in quantum sensing due to their remarkable sensitivity to local variations in electromagnetic fields, temperature, and pressure. These point defects in the diamond lattice can be probed using optically detected magnetic resonance (ODMR) and spin relaxometry techniques, allowing for the detection and characterization of magnetic nanoparticles and ions. The sensing mechanism relies on laser-induced excitation of the NV center's non-degenerate triplet ground state, which promotes electrons to an excited state. Subsequent photoluminescence (PL) emission, which is spin-state dependent, is then measured. These spin states are highly responsive to magnetic perturbations in the surrounding environment. By analyzing changes in the ODMR spectra and spin relaxation times, we can effectively monitor how magnetic species influence the NV center's spin dynamics, thus enabling sensitive and selective characterization of nanoscale magnetic materials. These techniques have been applied for the characterization of transition metals and rare earth elements which shows natural ferromagnetic properties.

magnetic nanopartgicles and ions

Microstructure prediction for Ti-22Al-25Nb in laser powder bed fusion

This work presents a physics-informed framework for predicting solidification morphology and defect susceptibility in additively manufactured Ti–22Al–25Nb across a broad processing space. The framework integrates solidification microstructure selection (SMS) analysis with a single-track defect-based printability map to establish a unified methodology linking processing parameters to both interfacial morphology and manufacturability. Thermal gradients G and solidification rates R are first computed using the Thermo-Calc Additive Manufacturing (TC-AM) module, a finite-interface-dissipation (FID) phase-field (PF) model coupled with CALPHAD method is then employed to systematically distinguish planar and dendritic regimes as functions of $G$ and $R$. By superimposing the printability map onto the morphology projections, a comprehensive process–structure framework is obtained. Across most processing conditions, the predicted microstructure is predominantly dendritic, while planar growth emerges only under selected laser power $P$ and scan speed $v$ combinations. In addition to morphology classification, the framework quantifies the dendritic area fraction and introduces a width-based morphology descriptor to characterize the spatial extent of planar/dendritic regions within the melt pool. It provides mechanistic insight into the interplay between solidification physics and defect formation, offering practical guidance for parameter selection and microstructural control in Ti–22Al–25Nb additive manufacturing (AM).

36 MATERIALS SCIENCE

Towards dislocation-driven quantum interconnects

A central problem in the deployment of quantum technologies is the realization of robust architectures for quantum interconnects. We propose to engineer interconnects in semiconductors and insulators by patterning spin qubits at dislocations, thus forming quasi one-dimensional lines of entangled point defects. To gain insight into the feasibility and control of dislocation-driven interconnects, we investigate the optical cycle and coherence properties of nitrogen-vacancy (NV) centers in diamond, in proximity of dislocations, using a combination of advanced first-principles calculations. We show that one can engineer spin defects with properties similar to those of their bulk counterparts, including charge stability and a favorable optical cycle, and that NV centers close to dislocations have much improved coherence properties. Finally, we predict optically detected magnetic resonance spectra that may facilitate the experimental identification of specific defect configurations. Our results provide a theoretical foundation for the engineering of one-dimensional arrays of spin defects in the solid state.

Materials science

Growth of Low-Defect WSe 2 Film via High-Purity van der Waals Crystal Precursor

Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) exhibit exceptional electrical and optical properties, empowering their promising prospects for future nanoelectronics. Despite major advances in n-type 2D semiconductors, the field has yet to synthesize high-mobility p-type 2D TMDs, in particular WSe 2 , and systematically query the influence of defects. In this study, we unveil the pivotal role of substitutional impurity defects vis-à-vis the precursor used and growth method employed in defining the quality of 2D p-type WSe 2 . Density functional theory calculations suggest the adverse effect of Fe-, Co-, Ni- and Si-substituted W impurity defects on the mobility of WSe 2 , whereas defects such as O-, S-substituted Se and Mo-substituted W pose negligible impact. Guided by the theory, we pinpoint van der Waals (vdW) crystals, commonly used in mechanical exfoliation, as the optimal precursor, and develop a facile vdW crystal physical vapor deposition (PVD) method to grow high-purity monolayer 2D WSe 2 film (VPVD-WSe 2 ) that is continuous across a centimeter scale. A suite of spectroscopies confirms the markedly reduced defect density of the as-synthesized WSe 2 compared to those by typical chemical vapor deposition methods, and by PVD with commercial or hydrothermal precursors. Scanning tunneling microscopy further evidence the ultralow substitutional impurity defect density of VPVD-WSe 2 , greatly outperforming the control samples and approaching the mechanically exfoliated counterparts. The VPVD-WSe 2 based field-effect transistors exhibit notable electrical performance with record-high field-effect hole mobility up to 112 cm 2 V –1 s –1 at room temperature, exceeding the best-reported monolayer WSe 2 synthesized by chemical vapor deposition and rivaling the mechanically exfoliated 2D WSe 2 flakes.

WSe2

Revealing the Crystallization Pathways of Mixed‐Halide Low‐Dimensional Perovskites: A First Step Toward Solar Cell Applications

Ruddlesden–Popper perovskites (RPPs) are promising materials for optoelectronic devices. While iodide‐based RPPs are well‐studied, the crystallization of mixed‐halide RPPs remains less explored. Understanding the factors affecting their formation and crystallization are vital for optimizing morphology, phase purity, and orientation, which directly impact device performance. Here, we investigate the crystallization and properties of mixed‐halide RPPs (PEA) 2 FA n−1 Pb n (Br 1/3 I 2/3 ) 3n + 1 (PEA = C 6 H 5 (CH 2 ) 2 NH 3 + and FA = CH(NH 2 ) 2 + ) (n = 1, 5, 10) using DMSO ((CH 3 ) 2 SO) or NMP (OC 4 H 6 NCH 3 ) as cosolvents and MACl (MA = CH 3 NH 3 + ) as an additive. For the first time, the presence of planar defects in RPPs is directly observed by in situ grazing‐incidence wide‐angle X‐ray scattering (GIWAXS) and confirmed through the simulation of the patterns that matched the experimental. GIWAXS data also reveals that DMSO promotes higher crystallinity and vertical orientation, while MACl enhances crystal quality but increases halide segregation, shown here by nano X‐ray fluorescence (nano‐XRF) experiments. For low‐n RPPs, orientation is crucial for solar cell efficiency, but its impact decreases with increasing n. Our findings provide insights into optimizing mixed‐halide RPPs, guiding strategies to improve crystallization, phase control, and orientation for better performance not only in solar cells but also in other potential optoelectronic devices.

Guaita, Maria G D

Grain Boundary Effects on Radiation Damage and Tritium Diffusion in Li–Al–O Ceramics from Molecular Dynamics and Experiments

Understanding irradiation damage and tritium transport in LiAlO2 ceramics is essential for their deployment in tritium-producing burnable absorber rods (TPBARs). Grain boundaries (GBs) play an important role in governing radiation response and tritium transport in LiAlO2 and its secondary phase LiAl5O8. Using molecular dynamics simulations, we investigated defect evolution and tritium diffusion during displacement cascades in single-crystal and bicrystal LiAlO2 and LiAl5O8 at 600 K. The results reveal that GBs suppress the damage in the LiAlO2 bicrystals as compared to single crystals, via interstitial emission. The effect is more pronounced for Li defects, than for Al and O. In LiAl5O8 the damage reduction due to introduction of GB is less pronounced overall. Tritium diffusion coefficients at GBs are higher by factors of 2–10 relative to diffusion inside grain bulk. The effect is particularly pronounced in LiAlO2, where S5, S17, and S25 GBs promote rapid tritium transport, whereas LiAl5O8 exhibits slower diffusion due to reduced free volume at its GBs. These findings evince a trade-off that while GBs mitigate radiation damage by absorbing interstitials, they simultaneously provide fast pathways for tritium migration which is not desirable for TPBAR application. The mechanistic insights gained here establish a foundation for microstructural design strategies to balance radiation tolerance and tritium retention in ceramic breeder materials.

Roy, Ankit

Effects of shielding gas and spot reduction on humping suppression in high-speed laser welding

High-speed laser welding is a crucial process to enhance the production rate of fuel cell fabrication. However, exceeding a critical welding speed leads to defect formation such as humps and root concavities, which degrade weld quality and mechanical performance. This study employed shielding gas and spot reduction approaches to suppress these defects. The relationships between individual defect types and their influence on weld strength were systematically examined. Moreover, in situ high-speed synchrotron X-ray imaging was employed to comprehend the mechanisms of humping mitigation by shielding gas through analysis of instantaneous keyhole and melt pool dynamics. The observations reveal that shielding gas mitigates humping by shortening the molten pool through enhanced surface heat convection and by altering surface tension to prevent melt flow collisions. The effects of shielding gas and spot reduction were further incorporated into the dimensionless humping index (π h ) that describes the humping formation tendency. These findings provide mechanistic insights and quantitative guidance for defect control strategies in high-speed laser welding.

08 HYDROGEN

Damage progression and failure of SiC/SiC composite tubes under hard-contact radial expansion

The response of silicon carbide (SiC) fiber-reinforced SiC matrix (SiC/SiC) composite cladding to mechanical interaction with fissile fuel is a knowledge gap that must be overcome to design and assess SiC-based cladding systems for advanced nuclear applications. This study developed the relevant mechanical testing capability and identified the failure behavior and the critical microstructural features and processing defects. Sections of SiC composite tube were subjected to a modified expansion-due-to-compression (EDC) test in an X-ray computed tomography microscope: a polyurethane plug pressed surrogate Al 2 O 3 into the inner walls of the SiC/SiC composite tubes to achieve hard contact. A pure EDC test with just a polyurethane plug was also performed as a reference. Through the use of displacement fields, digital volume correlation revealed inhomogeneous deformation fields in the tubes, even for pure EDC, which was related to the inherent defects in the structure. Deep learning–aided segmentation and systematic data analysis revealed that the presence of inhomogeneous deformation applied by the hard contact was exaggerated by the presence of inner surface imperfections left behind from the matrix densification process. In conclusion, the findings provide insights into the applications, highlighting the necessity for improvements in inner surface roughness and the incorporation of localized contacts in pellet–cladding mechanical interaction computational models.

Composites

First-Principles insights into group-V impurities and their impact on germanium detector performance

The outstanding properties of high-purity germanium (HPGe) detectors, such as excellent energy resolution, high energy sensitivity, and a low background-to-signal ratio, make them essential and ideal candidates for detecting particle signatures in nuclear processes such as neutrino-less double beta decay (0νββ). However, the presence of defects and impurities in HPGe crystals can lead to charge trapping, which affects carrier mobility and results in significant energy resolution degradation. In this work, we employ density functional theory with a hybrid functional to study the energetics of possible point defects in Ge. Our findings indicate that group-V impurities form more readily in Ge compared to vacancy and interstitial of Ge. Unlike N dopants, which yield deep trap states, P, As, and Sb create shallow traps close to the conduction band edge of Ge. Furthermore, we predict that group-V defects can condense into defect complexes with Ge vacancies. These vacancy-impurity complexes form deep traps in Ge, similar to Ge vacancies, suggesting that both vacancies and vacancy-impurity complexes contribute to charge trapping in these detectors, thereby diminishing their performance.

36 MATERIALS SCIENCE

Room-temperature high-purity single-photon emission from carbon-doped boron nitride thin films

Hexagonal boron nitride (h-BN) has emerged as a promising platform for generating room temperature single photons exhibiting high brightness and spin-photon entanglement. However, improving emitter purity, stability, and scalability remains a challenge for quantum technologies. Here, we demonstrate highly pure and stable single-photon emitters (SPEs) in h-BN by directly growing carbon-doped, centimeter-scale h-BN thin films using the pulsed laser deposition (PLD) method. These SPEs exhibit room temperature operation with polarized emission, achieving a g (2) (0) value of 0.015, which is among the lowest reported for room temperature SPEs and the lowest achieved for h-BN SPEs. It also exhibits high brightness (~0.5 million counts per second), remarkable stability during continuous operation (>15 min), and a Debye-Waller factor of 45%. First-principles calculations reveal unique carbon defects responsible for these properties, enabled by PLD’s low-temperature synthesis and in situ doping. Our results demonstrate an effective method for large-scale production of high-purity, stable SPEs in h-BN, enabling robust quantum optical sources for various quantum applications.

36 MATERIALS SCIENCE

High-Entropy Alloys for Accelerator Beam Window Applications

Development of novel high-entropy alloys (HEAs) is currently underway for potential use as beam windows in future multi-megawatt target systems at Fermilab. HEAs encompass a new class of materials with a vast design space allowing for material properties to be tailored for particular applications and to potentially offer improved resistance to beam-induced radiation damage and thermal shock effects. The alloy systems being studied consist of several compositions of AlCoCrMnTiV with 4 6 component elements. These alloys are all predicted by CALPHAD simulation to have a single-phase BCC crystal structure and low density, with some compositions displaying ordered, nanoscale precipitates. This presentation will briefly discuss alloy design and synthesis before giving a detailed description of the characterization studies of these HEAs in both the pristine state and post-irradiation by low-energy heavy ions to high damage levels. Electron microscopy techniques to quantify elemental homogeneity and composition, determine grain size, shape, and orientation, and quantify lattice parameters, defect structures and precipitate phases are all being used to study alloy microstructures. Mechanical properties of the alloys at the microscale will be reported. The evolution of these properties as a function of radiation damage will also be described. Bulk thermal characteristics of these HEAs have been tested to measure specific heat capacity and coefficient of thermal expansion as a function of temperature. To determine bulk tensile properties a miniature tensile testing apparatus is under development; it s commissioning will be covered briefly. The talk will conclude with our plans for alloy down-selection.

Burleigh, A. [Fermilab]

Spin squeezing in an ensemble of nitrogen–vacancy centres in diamond

Spin-squeezed states provide a seminal example of how the structure of quantum mechanical correlations can be controlled to produce metrologically useful entanglement. These squeezed states have been demonstrated in a wide variety of quantum systems ranging from atoms in optical cavities to trapped ion crystals. By contrast, despite their numerous advantages as practical sensors, spin ensembles in solid-state materials have yet to be controlled with sufficient precision to generate targeted entanglement such as spin squeezing. Here we report the experimental demonstration of spin squeezing in a solid-state spin system. Our experiments are performed on a strongly interacting ensemble of nitrogen–vacancy colour centres in diamond at room temperature, and squeezing (−0.50 ± 0.13 dB) below the noise of uncorrelated spins is generated by the native magnetic dipole–dipole interaction between nitrogen–vacancy centres. To generate and detect squeezing in a solid-state spin system, we overcome several challenges. First, we develop an approach, using interaction-enabled noise spectroscopy, to characterize the quantum projection noise in our system without directly resolving the spin probability distribution. Second, noting that the random positioning of spin defects severely limits the generation of spin squeezing, we implement a pair of strategies aimed at isolating the dynamics of a relatively ordered sub-ensemble of nitrogen–vacancy centres. Furthermore, our results open the door to entanglement-enhanced metrology using macroscopic ensembles of optically active spins in solids.

Atomic and molecular physics

Atomic Structure, Dynamics, Changes in Chemical Bonding and Semiconductor-Metal Transition in Sb 2 Se 3 : A Remarkable Material for Quantum Networks and Energy Applications

Antimony sesquiselenide has become an outstanding functional material for photovoltaics, energy storage and transformation, memory and photonic applications. Sb 2 Se 3 is one of the most successful emerging solar light absorbers and has also been identified as a highly promising ultralow-loss phase-change material (PCM) for next-generation coherent nanophotonic processors, photonic tensor cores, quantum and neuromorphic networks. Unlike benchmark telluride PCMs, Sb 2 Se 3 features a quasi-one-dimensional (1D) crystalline structure consisting of (Sb 4 Se 6 ) ∞ ribbons, lacks the typical PCM chemical bonding, and undergoes an extended semiconductor-metal transition above the melting point. Consequently, the origin of high optical contrast between crystalline (SET) and amorphous (RESET) logic states remains elusive and presents a significant challenge. Using high-energy X-ray diffraction and Raman spectroscopy over a wide temperature range, supported by first-principles simulations and complemented by thermal, optical and electrical measurements, as well as by 121 Sb-Mossbauer spectroscopy, the quasi-1D network of orthorhombic antimony sesquiselenide was found to undergo significant evolution in amorphous and supercooled Sb 2 Se 3 , leading to lower coordination, shorter interatomic distances and a higher p-electron density on antimony, indicating changes in chemical bonding. The observed novel Sb 2 Se 3 nanocrystalline polymorph, characterized by trigonal antimony coordination and more isolated Sb-Se ribbons, could help reduce multiple trapping defect states in the bandgap, which are typical of orthorhombic Sb 2 Se 3 , thereby enhancing the power-conversion efficiency of photovoltaic devices. Semimetallic and metallic liquid Sb 2 Se 3 exhibit a gradual transformation into a denser 2D and/or 3D network with higher antimony coordination. Localized electron states in the pseudogap are becoming extended, leading to an increase in electronic conductivity σ following the relationship σ ∝ N(E F ) 2 . Liquid Sb 2 Se 3 also appears to be strongly fragile, with a nonmonotonic change in viscosity and higher atomic mobility in the metallic liquid. Furthermore, these results explain extraordinary functionalities of Sb 2 Se 3 for photonic and energy applications.

antimony

Unequal {110} Facets: The Potential Role of Intraparticle Heterogeneity and Facet Termination in Photoelectrochemical Activity of Single BiVO 4 Particles

BiVO 4 photoanodes are promising for solar water splitting, with photogenerated electrons and holes preferentially reacting at top {010} and lateral {110} facets, respectively. However, the mechanisms driving this facet-dependent reactivity remain unclear. Here, in this study, we investigate facet-dependent photocurrent and material heterogeneity using correlative scanning photoelectrochemical microscopy (SPCM), electron beam induced current (EBIC) mapping, and mid-IR scattering scanning near-field optical microscopy (s-SNOM). SPCM measurements of 62 BiVO 4 particles confirmed higher photocurrents at lateral {110} facets compared to top {010} facets, but unexpectedly revealed variations in photocurrent among lateral facets within the same particle. Variations in lateral facet surface termination could explain the intraparticle-level reactivity heterogeneity, consistent with theoretical predictions. Nano-FTIR spectroscopy and Raman microspectroscopy indicated significant materials chemistry heterogeneity within individual particles and facets that could be attributed to variations in lattice vibration distortions that enhance the overlap between Bi 6s and O 2p orbitals. The increased orbital overlap is significant as it potentially increases hole mobility in the valence band and potentially explains the lateral facet-dependent charge separation efficiency observed in photocurrent maps. Facet-dependent electrical and EBIC measurements showed no space charge regions at interfacet junctions or metal-BiVO 4 contacts under vacuum, suggesting that photogenerated holes beneath top {010} facets are unlikely to transport to lateral {110} facets to drive water/sulfite oxidation. These findings indicate the potential influence of distinct bulk properties and surface termination chemistries across different particles and facets, highlighting the importance of carefully controlling defects and surface chemistry during sample growth to optimize photocatalytic performance.

BiVO4

Entropy-Driven Structural Evolution in Ceramic Oxides

High-entropy ceramics, with five or more elements randomly occupying the same cation crystallographic sites, offer vast compositional diversity and unique properties for material design and applications. However, for many dissimilar elements, entropic stabilization cannot overcome the enthalpic barrier to cation substitution. As a result, most high-entropy ceramics incorporate only a few similar elements, limiting the in-depth exploration of the effect of entropy on ceramic properties. Here, we first use density functional theory to model fluorite crystal structures composed of 1-10 elements and then experimentally present practical fluorite oxide nanostructures containing 1, 3, 8, and 15 metals, as well as a record-breaking 25-element high-entropy ceramic incorporating a diverse palette of rare-earth, transition, alkaline, p-block, and noble metals. As entropy increases, structural and configurational disorder in the solid solution rises, altering structural features such as lattice distortion, crystallinity, homogeneity, defect density, and thermal stability. This research provides new insights and understanding of the role of entropy in stabilizing compositionally complex ceramics.

Liu, Shuo

Modulating charge transport via 2 MeV He + irradiation in VO 2

Vanadium dioxide (VO 2 ) is of interest for adaptive electronic applications such as neuromorphic neuristor devices and variable emissivity or tunable thermal control materials, thanks to its key property—a metal–insulator transition (MIT) at 68 °C that is accompanied by a dramatic change in electrical and optical properties. To improve performance in these roles, it is critical to develop approaches to engineer transport properties and the MIT behavior. While many documented techniques exist to modulate the MIT and film resistivities via lattice strain and chemical doping, less is known about the effects of ion irradiation on the intrinsic properties of VO 2 , despite the ability to control the spatial distribution of irradiation beams and the prevalence of high energy ion implantation in the semiconductor industry. The impact of irradiation of different acceleration energies on the responses of VO 2 is of specific interest, as charged particle energy generally impacts both the resulting defect profile and corresponding transport behavior. Here, we demonstrate that 2 MeV He ions at equivalent calculated displacements per atom, in two different types of films, can create remarkable changes to the nature of charge transport in VO 2 , especially in the low-temperature insulating phase. Simulation of resulting changes in electrical conductivity reveals that He ion irradiation offers a strategy to increase both oscillation frequency and the signal transmission. These results provide insights into the intentional design of defect populations to modulate transport for neuromorphic VO 2 devices.

Gurrola, Rebeca M. [Texas A & M Univ., College Sta