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At least 127 records · Page 7

A New Route Toward Atomically Flat and Defect-Free Ge/SiGe Planar Heterostructures

Germanium-based planar heterostructures are emerging as versatile platforms for realizing quantum devices. In particular, planar Ge/SiGe quantum wells (QWs) host hole states with exceptionally high mobility and strong, electrically tunable spin–orbit interactions, enabling full electrical control of quantum information. A key requirement for these systems is the growth of microscopic, defect-free, atomically flat Ge QW heterostructures on relaxed or reverse-graded SiGe buffer layers, as well as on commercial Ge substrates. While several physical deposition techniques have demonstrated high-quality planar Ge/SiGe QWs, a major challenge remains: minimizing defect density typically requires high growth temperatures, which are incompatible with standard CMOS process flows. Here, we present a convenient low-temperature process for realizing high-quality planar SiGe/Ge heterostructures using a combination of thermal and electron-beam evaporation. We systematically map the effects of ex-situ and in-situ substrate preparation protocols, growth temperature, and post-deposition annealing conditions, and correlate these parameters with surface roughness and defect density. We find that in-situ oxide desorption conditions and post-annealing parameters have the most pronounced impact on improving surface quality. Under optimized conditions, we achieve atomically smooth surfaces with root-mean-square roughness σrms​ ≤ 10 Å and negligible defect density. Interestingly, thermally evaporated Ge layers exhibit oriented triangular crystallites that elongate upon post-annealing in the presence of high Ge vapor pressure. These results demonstrate that this simple, low-temperature deposition approach is a viable and effective route for achieving high-quality Ge QW heterostructures, with strong potential for scalable quantum computing and sensing applications.

Tripathi, Malvika [Fermilab] (ORCID:00000001989251

Synergistic effects of Al, Ga, and In doping on ZnO nanorod arrays grown via citrate-assisted hydrothermal technique for highly efficient and fast scintillator screens

To be used as efficient alpha particle scintillator in the fields of nuclear security, nuclear nonproliferation and high-energy physics, scintillator screens must have high light output and fast decay properties. While there has been a great deal of progress in scintillation efficiency, achieving fast decay time properties are still a challenge. In this work, the near band edge (NBE) UV luminescence and alpha particle induced scintillation properties of vertically aligned densely packed ZnO nanorods (NRs) doped with Al, Ga, and In have been thoroughly investigated. The high crystalline hexagonal wurtzite structure with a strong orientation through the c -axis plane (002) and aspect ratios in the range 13–22 have been observed for all ZnO NRs. Electron paramagnetic resonance (EPR) analysis exhibited paramagnetic signals at g ≈ 1.96 for all ZnO NRs. A cost effective green hydrothermal synthesis technique was employed to grow well-aligned NRs. Using citrate as an additive acting as a strong reducing agent in the solution during the crystal growth, defects on the surface are significantly suppressed, thereby enhancing the NBE UV emission. Significantly higher NBE UV emission was observed from the top surface of ZnO NRs in cathodoluminescence (CL) microscopy. Results show that citrate assisted donor doping of ZnO NRs not only reduces the defect emission and NBE self-absorption, but also induces fast decay time (~ 600–700 ps), which makes ZnO NRs a good candidate for fast alpha particle scintillator screens used in associated particle imaging for time and direction tagging of individual neutrons generated in D–T and D–D neutron generators.

36 MATERIALS SCIENCE

Reactivity of Sulfur Vacancy-Rich MoS 2 to Water Dissociation

Exposed Mo atoms on the surface of MoS 2 can catalyze certain useful chemical reactions, including the dissociation of water to produce hydrogen. However, a comprehensive understanding of water reactivity on defective MoS 2 surfaces remains elusive. Here, we use in situ near ambient pressure X-ray photoelectron spectroscopy (NAP-XPS) to investigate water dissociation reactions on MoS 2 surfaces before and after Ar + ion beam bombardment. To make the surfaces reactive, we treated them with Ar + ion beam sputtering first, which created exposed Mo sites. Using ultraviolet photoelectron spectroscopy (UPS) and density of states calculations conducted using density functional theory (DFT), we verified that stripping the surface of sulfur atoms creates metallic surface states that can catalyze water dissociation. At elevated H 2 O pressures, XPS measurements combined with DFT calculations suggested the presence of four distinct surface species from dissociated water. Specifically, we found that oxides and hydroxides are prominent at the surface, while chemisorbed and physisorbed H 2 O molecules are also present. In conclusion, this study provides new insights that reveal the prospects of surface-engineered MoS 2 as a catalyst for water dissociation.

08 HYDROGEN

Strain-rate hardening enhances fatigue resistance of AlSi10Mg alloy at 350°C

The high cycle fatigue behavior of laser powder bed fusion processed AlSi10Mg has been investigated at 350 °C (T/T m ∼ 0.7). The alloy exhibited a fatigue strength of 30 MPa defined by runout after 10 7 cycles at a conventional loading frequency of 20 Hz, corresponding to a notable fatigue strength to ultimate tensile strength ratio of 0.73. The surprising fatigue resistance was attributed to the strain-rate hardening effect at high fatigue loading frequency relative to tensile loading rates at 350 °C. The strain-rate hardening effect was validated by performing ultrasonic fatigue tests (20 kHz loading frequency) with three orders of magnitude higher strain-rates than those at conventional loading frequency. The higher strain-rates in ultrasonic fatigue increased the magnitude of strain-rate hardening resulting in longer AlSi10Mg fatigue lives compared to fatigue at conventional frequency, thus confirming the strain-rate hardening effect. The fatigue crack initiation mechanism was strain-rate dependent. Post-mortem microstructural examination revealed intergranular cavitation inside clusters of fine equiaxed grains. The cavities interlinked with each other to initiate near-surface fatigue cracks at conventional frequency. Cavitation occurred to a lesser extent at the ultrasonic frequency. As a result, fatigue cracks initiated at pre-existing processing defects near the surface in ultrasonic fatigue samples. Finally, this investigation underscores the role of fine grain clusters in promoting high-temperature fatigue crack initiation and indicates a possible trade-off between printability via grain refinement and high-temperature fatigue resistance of additively manufactured alloys.

Additive manufacturing

Anisotropic Response of Defect Bound States to the Magnetic Field in Epitaxial FeSn Films

Crystal defects, whether intrinsic or engineered, drive many fundamental phenomena and novel functionalities of quantum materials. Here, we report symmetry-breaking phenomena induced by Sn vacancy defects on the surface of epitaxial Kagome antiferromagnetic FeSn films using low-temperature scanning tunneling microscopy and spectroscopy. Near the single Sn vacancy, anisotropic quasiparticle interference patterns are observed in the differential conductance dI/dV maps, breaking the 6-fold rotational symmetry of the Kagome layer. Furthermore, the Sn vacancy defects induce bound states that exhibit anomalous Zeeman shift under an out-of-plane magnetic field, where the energy of the bound states moves linearly toward higher energy independent of the direction of the magnetic field. Under an in-plane magnetic field, the shift of the bound state energy also shows a 2-fold oscillating behavior as a function of the azimuth angle. These findings demonstrate defectenabled new functionalities in Kagome antiferromagnets for potential applications in nanoscale spintronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC

Surface and sub-surface porosity effects on the initial free surface expansion in shocked single crystal aluminum

Defects and roughness at a material’s surface can allow for the formation of a material jet when a shockwave reaches a surface. The formation of a jet can lead to significant material damage of the shocked material, as well as the downstream material that the jet impacts. Here, we utilize planar shocks in single crystal aluminum to assess initial jetting formation for surface notches and sub-surface porosity. In the case of surface notches, we find that changing the width of the notch can cause the shock breakout response to transition from a standard jetting mechanism to an atomic atomization at high velocities. This transition occurs due to the mechanisms associated with lateral relaxations within the notch and how this interacts with the shock focusing event that induces jetting. For sub-surface pores, the pore collapse induces a re-shock, localized near the pore, that is stronger than the initial shock, but unsupported. Changing the pore dimensions and location relative to the surface influences the strength of the shock that emanates from its collapse when it reaches the surface, leading to a variety of different breakout conditions including jetting and localized material failure.

36 MATERIALS SCIENCE

Dehydration Pathway Study of Ultrathin Ni (OH) 2 Probed via In Situ X-Ray Photoelectron Spectromicroscopy

In this work, the conversion of ultrathin 2D-Ni (OH) 2 to NiO is studied using in situ X-ray absorption near edge spectroscopy at the Ni L 3 and O K edges and using variable photon energy X-ray photoelectron spectroscopy at the Ni 2p 3/2 and O 1s edges. The Ni L 3 X-ray absorption spectroscopy and corresponding 2p 3/2 X-ray photoelectron spectroscopy show the oxidation state of the Ni atom to be Ni 2+ in the course of the reaction; however, the film surface and oxygen defect structure show the presence of a large metallic Ni component before the complete disappearance of the hydroxide phase indicating oxygen vacancy formation before the completion of water desorption. O 1s spectral changes during heat treatment under ultrahigh vacuum, O 2 dosing, and H 2 O dosing suggest the spectral features are due to water desorption and adsorption. Furthermore, by comparing the relative probe depths of X-ray photoelectron spectroscopy and X-ray absorption spectroscopy, it is determined that the surface, at each step in the dehydration process, consists of a combination of Ni, NiO, and Ni (OH) 2 phases, which each contain a mixture of adsorbed hydroxyl groups. Repeated dosing with H 2 O, studied with O 1s X-ray photoelectron spectroscopy, suggests that the dissociation of water facilitates the formation of oxygen vacancies.

36 MATERIALS SCIENCE

Three-dimensional hard X-ray ptychographic reflectometry imaging on extended mesoscopic surface structures

Many nanodevices and quantum devices, with their sizes often spanning from millimeters down to sub-nanometer, have intricate low-dimensional, non-uniform, or hierarchical structures on surfaces and interfaces. Since their functionalities are dependent on these structures, high-resolution surface-sensitive characterization becomes imperative to gain a comprehensive understanding of the function–structure relationship. We thus developed hard x-ray ptychographic reflectometry imaging, a new technique that merges the high-resolution two-dimensional imaging capabilities of hard x-ray ptychography for extended objects, with the high-resolution depth profiling capabilities of x-ray reflectivity for layered structures. The synergy of these two methods fully leverages both amplitude and phase information from ptychography reconstruction to not only reveal surface topography and localized structures, such as shapes and electron densities, but also yields statistical details, such as interfacial roughness that is not readily accessible through coherent imaging solely. The hard x-ray ptychographic reflectometry imaging is well-suited for three-dimensional imaging of mesoscopic samples, particularly those comprising planar or layered nanostructures on opaque supports, and could also offer a high-resolution surface metrology and defect analysis on semiconductor devices, such as integrated nanocircuits and lithographic photomasks for microchip fabrications.

47 OTHER INSTRUMENTATION

Modeling powder spreadability in powder-based processes using the discrete element method

Powder-bed fusion (PBF) processes refer to a subset of Additive Manufacturing (AM) techniques where powder is spread on the build-plate before melting (by a laser or electron beam). While PBF processes are attractive due to their ability for realizing complex structures that are either difficult or impossible to create through conventional means, the parts fabricated with these techniques can exhibit defects such as pores, inclusions, and excessive surface roughness. To minimize these defects, much research has been dedicated towards process maturation by optimizing laser or electron beam parameters. However, these developmental efforts typically do not address the recoating process where achieving dense and uniform layers of powder is a necessity for ensuring process repeatability and part quality. While the recoating process can be studied through experimentation, the dynamics of particle movement are difficult to analyze experimentally. Therefore, here, in this study, powder spreading in PBF was simulated through the Discrete Element Method (DEM) to elucidate the mechanisms that control powder-bed quality. Utilizing the Buckingham Pi theorem, a dimensionless metric referred to as the spreading index is developed that combines powder-bed density, roughness, and particle size to assess the quality of powder layers. The formulated spreading index is then related to several dimensionless quantities that provide insight into the mechanisms dominating powder spreading in PBF. The DEM simulations conducted in this work focused on the scenario where powder is spread onto an existing powder bed and revealed that a reduction in the recoating velocity causes an increase in the spreading index while little to no impact on the spreading index was observed when varying layer thickness from 30 μm to 75 μm.Particle size effects on the powder-bed quality were also investigated.

36 MATERIALS SCIENCE

Simulated effect of defect volume and location on very high cycle fatigue of laser beam powder bed fused AlSi10Mg

This study quantifies the interaction between volumetric defect location and size on the very high cycle fatigue (VHCF) of laser beam powder bed fused (LB-PBF) AlSi10Mg. Crystal plasticity finite element method (CPFEM) simulations were used to investigate the effects of defect location and size on the driving force for crack initiation. The CPFEM model was calibrated against uniaxial and cyclic experimental data of LB-PBF AlSi10Mg. Defect characteristics were informed by experimental data from the specimens produced in various geometries to create realistic representative volume elements (RVEs) with equivalent volume fractions of defects. By embedding defects of varying sizes and locations within the RVEs, fatigue indicator parameters (FIPs) were calculated to analyze the impact of defects’ characteristics on fatigue performance. Different combinations of defect volume and locations were generated for various microstructure instantiations, providing insight into extreme value fatigue responses. Larger defect volumes located on free surfaces consistently generated the highest FIPs, suggesting defect size and boundary proximity intensify stress concentration effects. RVEs with multiple smaller defects produced lower FIPs than those with single large critical defects. These findings underscore the critical role of defect characteristics on fatigue life, providing a foundation for future predictive modeling in fatigue-sensitive AM applications.

AlSi10Mg

GRCop-42: Comparison between laser powder bed fusion and laser powder direct energy deposition

This study involves a comparative analysis of additively manufactured GRCop-42 specimens produced using two processes: laser-powder bed fusion (L-PBF) and laser powder direct energy deposition (LP-DED). The investigation characterizes a range of material attributes, including surface topography, internal defects, microstructural features, quasi-static mechanical properties, and fractographic characteristics. The findings demonstrate that, despite the specimens being fabricated with the same base material, the resulting material properties vary significantly between the two additive manufacturing processes. As such, material properties cannot be presumed to be uniform across different manufacturing methods. Consequently, material characterization must be conducted for individual manufacturing processes based on specific parameters.

36 MATERIALS SCIENCE

Electrostatic‐Attraction‐Driven Self‐Assembled Graphene‐Disordered Rocksalt Composite Cathode for Lithium‐Ion Batteries

Disordered rocksalt cathodes hold promise for achieving high-capacity lithium-ion batteries while using low-cost, earth-abundant elements. However, their electrochemical performance remains critically limited by their poor electronic conductivity. Conventional strategies such as high-energy ball milling with excess carbon additives can improve conductivity but remain challenging to scale and often produce defects and increase surface area, thereby accelerating capacity degradation. Herein, we report an alternative approach of electrostatic-attraction-driven self-assembly to fabricate Li 1.2 Mn 0.6 Ti 0.2 O 1.8 F 0.2 (LMTOF) particles uniformly wrapped with electronically conductive graphene sheets without associated materials degradation. The graphene-wrapped LMTOF demonstrates significantly improved cycling stability (89% capacity retention after 100 cycles) and superior rate capability compared with an LMTOF-carbon composite electrode fabricated using the conventional high-energy ball-milling process. Post-cycling analysis reveals reduced oxygen evolution, suppressed unwanted side reactions, and improved structural integrity for the graphene-LMTOF composite. This work highlights the advantages of solution-based carbon wrapping and offers a scalable strategy to prepare high-performance DRX cathodes for lithium-ion batteries.

carbon composite

Halide perovskite-polymer composite film for bright and stable light-emitting devices

Stability is the primary hindrance for the application of halide perovskite material in light-emitting devices, solar cells, and other devices. In this work, halide perovskite and polymer composite film have been prepared for stable and bright light-emitting devices. Pure-phase Cs4PbBr6 crystals have been synthesized, and their photoluminescence (PL) properties and fluorescence lifetimes have been investigated. The Cs 4 PbBr 6 crystals exhibited high uniformity but underwent rapid photodegradation under light irradiation. To address this issue, we prepared bright light-emitting devices using composite of Cs 4 PbBr 6 crystals and polyethylene oxide (PEO) as the emission layer. The aim was to improve the optical and physical properties of halide perovskites, such as photodegradation and stability. PEO, with its excellent film-forming ability, created a uniform and dense film on the halide perovskite surface, filling microscopic defects and providing a protective barrier. FTIR, morphology, and PL analyses confirmed the protective role of the halide perovskite and polymer composite film. The composite film light-emitting devices demonstrated improved stability and higher PL brightness, with a peak brightness approaching 3 × 10 8 cd/m 2 , which was approximately 75% higher than the pure halide perovskite devices.

Composite film

Uncovering multiscale structure-property correlations via active learning in scanning tunneling microscopy

Atomic arrangements and local sub-structures fundamentally influence emergent material functionalities. These structures are conventionally probed using spatially resolved studies and the property correlations are deciphered by a researcher based on sequential explorations, thereby limiting the efficiency and scope. Here we demonstrate a multi-scale Bayesian deep-learning based framework that automatically correlates material structure with its electronic properties using scanning tunneling microscopy (STM) measurements in real-time. Its predictions are used to autonomously direct exploration toward regions of the sample that optimize a given material property. This method is deployed on a low-temperature ultra-high vacuum STM to understand the structure-property relationship in a europium-based semimetal, EuZn 2 As 2 , a promising candidate relevant to magnetism-driven topological phenomena. The framework employs a sparse-sampling approach to efficiently construct the scalar-property space using minimal measurements, about 1–10% of the data required in standard hyperspectral methods. Moreover, we formulate the problem hierarchically across length scales, implementing autonomous workflow to locate mesoscopic and atomic structures that correspond to a target material property. This framework offers the choice to design scalar-property from the spectroscopic data to steer sample exploration. Our findings reveal correlations of the electronic properties unique to surface terminations, local defect density, and point defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND

Morphology-driven oxygen evolution performance of NiO x nanostructures and implications for hole transport in perovskite solar cells

Morphology-controlled nanostructures provide an effective strategy to modulate both oxygen evolution reaction (OER) activity and photovoltaic performance in perovskite solar cells (PSCs). However, achieving low OER overpotentials and high power conversion efficiency (PCE) simultaneously through morphology engineering remains challenging. In this work, nickel oxide (NiO x ) nanostructures with spindle-like (NiO x -NS) and plate-like (NiO x -NP) morphologies were synthesized and evaluated as bi-functional OER catalysts and hole transport layers (HTLs) in inverted PSCs. Structural and thermal analyses reveal that NiO x -NS crystallizes into a cubic phase at a lower temperature (300 °C), whereas NiO x -NP requires higher calcination temperatures, reflecting differences in precursor microstructure. Electrochemical measurements indicate that NiO x -NS calcined at 300 °C delivers the lowest OER overpotential (395 mV at 10 mA cm −2 ), outperforming NiO x -NP calcined at 400 °C (565 mV) and 500 °C (474 mV). This enhanced activity is ascribed to favorable surface strain, increased defect density, and advantageous facet exposure. When used as HTLs, NiO x -NS also delivers the highest PCE (13.25%) among all tested devices, exceeding those based on NiO x -NP and commercial NiO x , owing to improved hole extraction and interfacial contact. Overall, this study highlights the importance of morphology control and thermal processing in tailoring NiO x for multifunctional nanomaterials in electrocatalytic and photovoltaic applications.

36 MATERIALS SCIENCE

Unsupervised learning-enabled pulsed infrared thermographic microscopy of subsurface defects in stainless steel

Metallic structures produced with laser powder bed fusion (LPBF) additive manufacturing method (AM) frequently contain microscopic porosity defects, with typical approximate size distribution from one to 100 microns. Presence of such defects could lead to premature failure of the structure. In principle, structural integrity assessment of LPBF metals can be accomplished with nondestructive evaluation (NDE). Pulsed infrared thermography (PIT) is a non-contact, one-sided NDE method that allows for imaging of internal defects in arbitrary size and shape metallic structures using heat transfer. PIT imaging is performed using compact instrumentation consisting of a flash lamp for deposition of a heat pulse, and a fast frame infrared (IR) camera for measuring surface temperature transients. However, limitations of imaging resolution with PIT include blurring due to heat diffusion, sensitivity limit of the IR camera. We demonstrate enhancement of PIT imaging capability with unsupervised learning (UL), which enables PIT microscopy of subsurface defects in high strength corrosion resistant stainless steel 316 alloy. PIT images were processed with UL spatial–temporal separation-based clustering segmentation (STSCS) algorithm, refined by morphology image processing methods to enhance visibility of defects. The STSCS algorithm starts with wavelet decomposition to spatially de-noise thermograms, followed by UL principal component analysis (PCA), fine-tuning optimization, and neural learning-based independent component analysis (ICA) algorithms to temporally compress de-noised thermograms. The compressed thermograms were further processed with UL-based graph thresholding K-means clustering algorithm for defects segmentation. The STSCS algorithm also includes online learning feature for efficient re-training of the model with new data. For this study, metallic specimens with calibrated microscopic flat bottom hole defects, with diameters in the range from 203 to 76 µm, were produced using electro discharge machining (EDM) drilling. While the raw thermograms do not show any material defects, using STSCS algorithm to process PIT images reveals defects as small as 101 µm in diameter. To the best of our knowledge, this is the smallest reported size of a sub-surface defect in a metal imaged with PIT, which demonstrates the PIT capability of detecting defects in the size range relevant to quality control requirements of LPBF-printed high-strength metals.

36 MATERIALS SCIENCE

Effect of metal encapsulation on bulk superconducting properties of niobium thin films used in qubits

Niobium metal occupies nearly 100% of the volume of a typical 2D transmon device. While the aluminum Josephson junction is of utmost importance, maintaining quantum coherence across the entire device means that pair-breaking in Nb leads, capacitive pads, and readout resonators can be a major source of decoherence. The established contributors are surface oxides and hydroxides, as well as absorbed hydrogen and oxygen. Metal encapsulation of freshly grown surfaces with non-oxidizing metals, preferably without breaking the vacuum, is a successful strategy to mitigate these issues. While the positive effects of encapsulation are undeniable, it is important to understand its impact on the macroscopic behavior of niobium films. We present a comprehensive study of the bulk superconducting properties of Nb thin films encapsulated with gold and palladium/gold, and compare them to those of bare Nb films. Magneto-optical imaging, magnetization, resistivity, and London and Campbell penetration depth measurements reveal significant differences in encapsulated samples. Both sputtered, and epitaxial Au-capped films exhibit the highest residual resistivity ratio and superconducting transition temperature, as well as the lowest upper critical field, London penetration depth, and critical current. These results are in good agreement with the microscopic theory of anisotropic normal and superconducting states of Nb. We conclude that pair-breaking in the bulk of niobium films, driven by disorder throughout the film rather than just at the surface, is a significant source of quantum decoherence in transmons. We also conclude that gold capping not only passivates the surface but also affects the properties of the entire film, significantly reducing the scattering rate due to defects likely induced by surface diffusion if the film is not protected immediately after fabrication.

Datta, Amlan [Ames Lab; Iowa State U.]

Bubble explosion induced melt pool instabilities in electron beam melting of aluminum alloy

Electron beam melting (EBM) is an additive manufacturing technology that can process materials and manufacture components otherwise impossible or uneconomical. However, defects, including porosity and surface irregularities, are widely reported in EBM-built components, and their formation mechanisms are not fully understood. Here, using in-situ high-speed synchrotron X-ray imaging, we reveal that bubble explosions in Al6061 during EBM induce melt pool instabilities contributing to defect formation. The melt pool and keyhole evolve through three stages: (1) initial formation of a melt pool, (2) subsurface bubble formation and explosion, and (3) periodic keyhole oscillation. During scanning, periodic bubble explosions can eject molten liquid as spatters and disturb the vapor depression and melt pool, contributing to surface humping, that may trigger lack-of-fusion defects in subsequent layers. The physical insights we report could provide guidance for EBM machine development, process innovation, alloy design and model development.

36 MATERIALS SCIENCE