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All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Equilibrium properties of transition-metal ion-argon clusters via simulated annealing

The geometrical structures of M(+) (Ar)n ions, with n = 1-14, have been studied by the minimization of a many-body potential surface with a simulated annealing procedure. The minimization method is justified for finite systems through the use of an information theory approach. It is carried out for eight potential-energy surfaces constructed with two- and three-body terms parametrized from experimental data and ab initio results. The potentials should be representative of clusters of argon atoms with first-row transition-metal monocations of varying size. The calculated geometries for M(+) = Co(+) and V(+) possess radial shells with small (ca. 4-8) first-shell coordination number. The inclusion of an ion-induced-dipole-ion-induced-dipole interaction between argon atoms raises the energy and generally lowers the symmetry of the cluster by promoting incomplete shell closure. Rotational constants as well as electric dipole and quadrupole moments are quoted for the Co(+) (Ar)n and V(+) (Ar)n predicted structures.

Asher, Robert L.↗
NASA NTRS1981

Processing of silicon solar cells by ion implantation and laser annealing

Methods to improve the radiation tolerance of silicon cells for spacecraft use are described. The major emphasis of the program was to reduce the process-induced carbon and oxygen impurities in the junction and base regions of the solar cell, and to measure the effect of reduced impurity levels on the radiation tolerance of cells. Substrates of 0.1, 1.0 and 10.0 ohm-cm float-zone material were used as starting material in the process sequence. High-dose, low-energy ion implantation was used to form the junction in n+p structures. Implant annealing was performed by conventional furnace techniques and by pulsed laser and pulsed electron beam annealing. Cells were tested for radiation tolerance at Spire and NASA-LeRC. After irradiation by 1 MeV electrons to a fluence of 10 to the 16th power per sq cm, the cells tested at Spire showed no significant process induced variations in radiation tolerance. However, for cells tested at Lewis to a fluence of 10 to the 15th power per sq cm, ion-implanted cells annealed in vacuum by pulsed electron beam consistently showed the best radiation tolerance for all cell resistivities.

Minnucci, J. A.↗
DOE OSTI2022

Contrasting magnetic properties of polymorphic TbPt 3

Here, in this work, we report the contrasting magnetic behaviour of a bimorphic intermetallic compound TbPt 3 that undergoes a structural phase transformation from cubic AuBe 5 -type structure to the cubic AuCu 3 -type structure on annealing at high temperature for a very short time. The magnetic ground state configuration of TbPt 3 changes from ferromagnetic (FM) in AuBe 5 -type crystalline phase to antiferromagnetic (AFM) in AuCu 3 -type phase. However, the AFM ground state of the AuCu 3 -type compound is unstable, as a moderate magnetic field can induce the FM character through metamagnetic transformation. To understand the said crystallographic as well as magnetic transformations, structural and magnetic ab-initio calculations have been carried out for both phases. From theoretical calculations we have proposed that although the AuBe 5 -type structure of TbPt 3 irreversibly transforms to the AuCu 3 -type TbPt 3 by a very short heat treatment, the application of moderate magnetic field on AuCu 3 -type structure may result in recovering the magnetic properties of AuBe 5 -type structure of TbPt 3 . As the two different polymorphs exist simultaneously at ambient condition, TbPt 3 thus provides us a great opportunity to study directly the effect of crystal structure on its physical properties and vice versa.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Virtual Substrates for Wide Bandgap AlyX1-yN Growth

Lattice-matched substrates are critical for growth of high quality, compositionally-targeted ternary AlyX1-yN compounds with properties suitable for a wide variety of next-generation opto- and power electronic applications. [DOI:10.1149/2.0111702jss] We have identified the (111) plane of transition metal carbides and nitrides as lattice matched "virtual" substrate layers that have additional benefits of electrical conductivity and appropriate coefficients of thermal expansion for nitride layer at both growth and operating temperatures. [arXiv:2208.11769 2022] In this work, (111)-oriented TaC and ZrN are grown by RF sputtering and optimized as substrate layers for AlyGa1-yN and AlyGd1-yN, respectively. TaC is demonstrated as a full proof of concept. (111)-stabilized TaC layers with a rock-salt crystal structure are annealed to improve surface crystal quality and surface morphology and then used as a template for growth of an Al0.7Ga0.3N layer by molecular beam epitaxy. X-ray diffraction (XRD) demonstrates epitaxial registry of the grown layer to the substrate. High resolution transmission electron microscopy (TEM) is used to investigate interface behavior, showing regions of abrupt interface transitions and nitrogen polar termination of the Al0.7Ga0.3N. We also grew (111)-oriented ZrN on Ti-Zr-N graded buffer layers as a lattice-matched virtual substrate for AlyGd1-yN. Structure, morphology, and strain are analyzed using XRD and atomic force microscopy. Structure and quality of initial Al0.8Gd0.2N thin films are investigated for both in-situ and ex-situ growths.

AlyX1-yN↗
DOE OSTI2022

Hierarchical, Self-Assembled Metasurfaces via Exposure-Controlled Reflow of Block Copolymer-Derived Nanopatterns

Here, nanopatterning for the fabrication of optical metasurfaces entails a need for high-resolution approaches like electron beam lithography that cannot be readily scaled beyond prototyping demonstrations. Block copolymer thin film self-assembly offers an attractive alternative for producing periodic nanopatterns across large areas, yet the pattern feature sizes are fixed by the polymer molecular weight and composition. Here, a general strategy is reported that overcomes the limitation of fixed feature size by treating the copolymer thin film as a hierarchical resist, in which the nanoscale pattern motif is defined by self-assembly. Feature sizes can then be tuned by thermal reflow controlled locally by irradiative crosslinking or chemical alteration using lithographic ultraviolet light or electron beam exposure. Using blends of polystyrene-block-poly(methylmethacrylate) (PS-b-PMMA) with PS and PMMA homopolymer, we demonstrate both self-assembled PS grating and hexagonal hole patterns; exposure-controlled reflow is then used to reduce hole diameter by as much as 50% or increase PS grating linewidth by more than 180%. Transferring these nanopatterns, or their inverse obtained by a lift-off approach, into silicon yields structural colors that may be prescriptively controlled based on nanoscale feature size. Furthermore, patterned exposure enables area-selective feature size control, yielding uniform structural color patterns across centimeter square areas. Electron beam lithography is also used to show that the lithographic resolution of this selective-area control can be extended to the nanoscale dimensions of the self-assembled features. The exposure-controlled reflow approach demonstrated here takes a pivotal step towards fabricating complex, hierarchical optical metasurfaces using scalable self-assembly methods.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1994

A New Class of Single Event Hard Errors

This paper reports on hard errors induced by single ions in dynamic memories. For ions with atomic number below 80, hard errors in DRAMs appear to be similar to the hard errors reported in previous work on SRAMs. One feature of these hard errors is that they tend to recover gradually with time, because of annealing, and are thus partially recoverable. However, for gold ions, a second type of hard error was discovered which is not recoverable, and appears to be due to catastrophic internal shorting rather than small changes in leakage current. Thus, nonrecoverable errors will likely occur even in devices which eliminate the extreme sensitivity to leakage current that is inherent in 4-T SRAMs and DRAMs. It is important to understand the mechanism that is responsible for nonrecoverable errors, and investigate the effect of device scaling.

single event hard errors DRAM SRAM ions gold ions ↗
DOE OSTI2022

Influence of Annealing and Composition on the Crystal Structure of Mixed-Halide, Ruddlesden–Popper Perovskites

Mixed-halide two-dimensional (2D) hybrid organic–inorganic perovskites offer an important opportunity to control the band gap for applications in optoelectronic devices. In this study, we focus on phenethylammonium lead halide [(PEA) 2 Pb(I 1– x Br x ) 4 ] films, the pure iodide form of which is one of the most widely studied optically active 2D perovskite systems. Resonant infrared, matrix-assisted pulsed laser evaporation is used to grow films to explore the effects of post-growth annealing and mixed-halide composition. The composition, crystal structure, and optical properties are studied for as-grown and annealed films of (PEA) 2 Pb(I 1– x Br x ) 4 for x = 0, 0.25, 0.5, 0.75, and 1. First-principles calculations are used in conjunction with the experimental data to explain the mixed-halide behavior that does not trend monotonically with the bromide content. Important results of this work are as follows: (i) X-ray diffraction reveals evidence for halide phase separation around x = 0.25, consistent with first-principles calculations, whereas no phase separation is observed for x = 0.5 and above and (ii) a unique photoluminescence (PL) peak splitting is observed for x = 0.75, a composition for which no compositional phase separation is observed. The PL splitting is tentatively explained by the coexistence of two distinct types of halide short-range ordering at x = 0.75. Overall, this study demonstrates that mixed-halide n = 1 Ruddlesden–Popper perovskites are not simple random alloys but that instead, they display distinct sites and ordering preferences of the different halide anions. These preferences are critical to understand and rationally tune the properties of the materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Decoupling the effects of texture and composition on magnetic properties of Fe-Si sheet processed by shear deformation

Soft magnetic Fe-Si alloys (electrical steels) possess exceptional functional properties such as high permeability, low coercivity, and low core loss, which generally improve with increasing Si content in the alloy. However, Fe-Si alloys containing > 3.5 wt% Si are also characterized by prohibitively low workability and poor ductility that have prevented their efficient commercial production in sheet form by rolling. This has limited their use for improving efficiency of motors and transformers. In this study, hybrid cutting-extrusion (HCE) is used as a single-step thermomechanical processing method to produce continuous Fe-Si alloy sheet with high Si compositions of 4 wt% to 6.5 wt%. HCE sheet is shown to have a homogeneous annealed grain structure and simple-shear crystallographic textures. By controlling the HCE deformation path, varied crystallographic shear textures are created in the sheet. Quasi-static magnetic properties of the HCE sheet are evaluated to decouple the effects of sheet texture and Si composition on resultant permeability and coercivity properties. The results suggest that HCE, with suitable process scaling, is a viable route for production of high-Si content electrical steel sheet for next-generation motors and transformers.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Probing Thermal Stability of Li-Ion Battery Ni-Rich Layered Oxide Cathodes by means of Operando Gas Analysis and Neutron Diffraction

Thermal stability is a crucial parameter that must be considered within the overall performance metrics of Ni-rich layered oxide cathodes. While the intrinsic structural stability of the cathode materials under thermal conditions is important, it is also critical to consider their reaction with electrolytes. In this study, operando gas analysis, ex situ neutron diffraction, and differential scanning calorimetry were combined to give a broader picture of the thermal stability of Ni-rich NMC cathodes. Li 1– x Ni 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) composite materials with four different states of charge were investigated with and without the presence of an electrolyte. It has been found that electrolyte can greatly accelerate both the structural and thermal decomposition of the cathode materials. A higher state of charge will also make cathode materials more susceptible to thermal shock. Without an electrolyte, O 2 release inducing a structural change from layered to rock salt was the major observation during thermal runaway. However, all samples retained some levels of layered structure after annealing up to 300 °C without the electrolyte. In comparison, almost all the O3-type layered phase transformed to the rock-salt phase for the cathode materials heated with the electrolyte at the same experimental conditions. Moreover, the amount of CO 2 increased by nearly two orders of magnitude when annealing cathode materials with electrolyte in operando gas analysis experiments. More delithiated NMC811 samples released larger amounts of CO 2 at earlier onset temperatures, resonating well with the differential scanning calorimetry (DSC) results showing that more delithiated samples release more heat during thermal shock.

25 ENERGY STORAGE↗
DOE OSTI2024

A nonlinear journey from structural phase transitions to quantum annealing

Motivated by an exact mapping between equilibrium properties of a one-dimensional chain of quantum Ising spins in a transverse field (the transverse field Ising (TFI) model) and a two-dimensional classical array of particles in double-well potentials (the “$\phi$ 4 model”) with weak inter-chain coupling, we explore connections between the driven variants of the two systems. Here, we argue that coupling between the fundamental topological solitary waves in the form of kinks between neighboring chains in the classical $\phi$ 4 system is the analog of the competing effect of the transverse field on spin flips in the quantum TFI model. As an example application, we mimic simplified measurement protocols in a closed quantum model system by studying the classical $\phi$ 4 model subjected to periodic perturbations. This reveals memory/loss of memory and coherence/decoherence regimes, whose quantum analogs are essential in annealing phenomena. In particular, we examine regimes where the topological excitations control the thermal equilibration following perturbations. This paves the way for further explorations of the analogy between lower-dimensional linear quantum and higher-dimensional classical nonlinear systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

High-pressure synthesis and neutron scattering study of tantalum hydride TaH 1.23(5) and a tantalum polymorph with A15-type structure

A unique type of tantalum hydride was synthesized by exposing tantalum dihydride to the high hydrogen pressure of 9 GPa and a temperature of using toroid-type high-pressure chambers. The samples of this hydride were cooled down to 100 K, recovered to ambient pressure, and studied in a metastable state by hot extraction, powder x-ray and neutron diffraction, and inelastic neutron scattering. X-ray diffraction demonstrated that this hydride had an A15-type crystal structure of metal lattice (space group , Ta atoms at the 2a and 6c Wyckoff positions) and a lattice parameter of a = 5.150(5) Å at T = 85 K. The hydrogen content determined by hot extraction was H/Ta - 1.23(5). Hydrogen desorption during heating the sample in vacuum proceeded in two steps—first, Δ⁢H⁡/Ta=0.2 was desorbed at around -70 °⁢C, and then the rest of the hydrogen was desorbed between 100 ⁢°C and 390 ⁢°⁢C. The A⁢15-type metal lattice was preserved upon hydrogen removal, leaving a unique polymorph of tantalum. Neutron diffraction of A⁢15-TaH 1.23⁢(5) demonstrated that hydrogen atoms occupy the 24⁢k and 16⁢i Wyckoff sites in the crystal structure, and annealing at 250 K resulted in a decrease of the 24⁢k and an increase of the 16⁢i site occupancies. Inelastic neutron scattering revealed four vibrational modes in the fundamental band of A⁢15-TaH 1.23⁢(5) at 72, 135, 145, and 166 meV, the first three and the last one of which were tentatively assigned to the vibrations of H atoms at the 24⁢k and 16⁢i sites, respectively. No superconductivity was found in A⁢15-TaH 1.1 and hydrogen-free A15-Ta at temperatures down to 1.5 K.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Aluminum Oxide Passivating Tunneling Interlayers for Molybdenum Oxide Hole-Selective Contacts

Aluminum oxide thin films fabricated via atomic layer deposition are introduced as passivating tunneling interlayers between hole-selective molybdenum oxide contacts and silicon absorbers. Surface recombination velocity and specific contact resistivity are reported as a function of Al 2 O 3 thickness. The effects of substrate chemical pretreatment, the thermal history of the Al 2 O 3 layers prior to MoOx deposition, and the thermal history of the completed Al 2 O 3 /MoO x stacks were also investigated. When an SiO x /Al 2 O 3 passivating stack was incorporated and the completed test structure was annealed at 200 °C, the observed recombination velocities were reduced from ~10 000 cm/s for an unpassivated (initially hydrogen-terminated) Si/MoO x direct contact to ~500 cm/s, while maintaining a contact resistivity at or below 0.1 Ω·cm 2 . Finally, the data demonstrate the capability of ultrathin Al 2 O 3 to improve Si/MoO x contact properties and may be of interest in the design of future Si heterojunctions.

14 SOLAR ENERGY↗
DOE OSTI2022

Identification of driver genes for critical forms of COVID-19 in a deeply phenotyped young patient cohort

The drivers of critical coronavirus disease 2019 (COVID-19) remain unknown. Given major confounding factors such as age and comorbidities, true mediators of this condition have remained elusive. We used a multi-omics analysis combined with artificial intelligence in a young patient cohort where major comorbidities were excluded at the onset. The cohort included 47 “critical” (in the intensive care unit under mechanical ventilation) and 25 “non-critical” (in a non-critical care ward) patients with COVID-19 and 22 healthy individuals. The analyses included whole-genome sequencing, whole-blood RNA sequencing, plasma and blood mononuclear cell proteomics, cytokine profiling, and high-throughput immunophenotyping. An ensemble of machine learning, deep learning, quantum annealing, and structural causal modeling were used. Patients with critical COVID-19 were characterized by exacerbated inflammation, perturbed lymphoid and myeloid compartments, increased coagulation, and viral cell biology. Among differentially expressed genes, we observed up-regulation of the metalloprotease ADAM9. This gene signature was validated in a second independent cohort of 81 critical and 73 recovered patients with COVID-19 and was further confirmed at the transcriptional and protein level and by proteolytic activity. Ex vivo ADAM9 inhibition decreased severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) uptake and replication in human lung epithelial cells. In conclusion, within a young, otherwise healthy, cohort of individuals with COVID-19, we provide the landscape of biological perturbations in vivo where a unique gene signature differentiated critical from non-critical patients. We further identified ADAM9 as a driver of disease severity and a candidate therapeutic target.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2003

Crystalline Li(sub 3)PO(sub 4)/SiO(sub 4) solid solutions as an electrolyte for film batteries using sputtered cathode layers

Crystalline solid solutions of 1:1 Li3PO4/SiO4 were synthesized and tested electrochemically using thin film, physical vapor deposited electrodes. After cathode deposition, the electrolyte/cathode structures were annealed at 700 degrees Celsius for 2 hours, a process that resulted in cathode crystallization without encouraging deleterious interfacial reactions. Results indicate that the electrolyte functioned well in this configuration.

film battery↗
NASA NTRS2007

Analysis of Cometary Dust Impact Residues in the Aluminum Foil Craters of Stardust

In January 2006, the sample return capsule from NASA s Stardust spacecraft successfully returned to Earth after its seven year mission to comet Wild-2. While the principal capture medium for comet dust was low-density graded silica aerogel, the 1100 series aluminum foil (approximately 100 m thick) which wrapped around the T6064 aluminum frame of the sample tray assembly (STA) contains micro-craters that constitute an additional repository for Wild-2 dust. Previous studies of similar craters on spacecraft surfaces, e.g. the Long Duration Exposure Facility (LDEF), have shown that impactor material can be preserved for elemental and mineralogical characterization, although the quantity of impact residue in Stardust craters far exceeds previous missions. The degree of shock-induced alteration experienced by the Wild-2 particles impacting on foil will generally be greater than for those captured in the low-density aerogel. However, even some of the residues found in LDEF craters showed not only survival of crystalline silicates but even their solar flare tracks, which are extremely fragile structures and anneal at around 600 C. Laboratory hypervelocity experiments, using analogues of Wild-2 particles accelerated into flight-grade foils under conditions close to those of the actual encounter, showed retention of abundant projectile residues at the Stardust encounter velocity of 6.1 km/s. During the preliminary examination (PE) of the returned foils, using optical and electron microscopy studies, a diverse range in size and morphologies of micro-craters was identified. In this abstract we consider the state of residue preservation in a diverse range of craters with respect to their elemental composition and inferred mineralogy of the original projectiles.

Graham, G. A.↗
DOE OSTI2020

Atomic structure and grain shape evolution of nanodiamond during annealing in oxidizing atmosphere from neutron diffraction and MD simulations

In this work, real space pair-distribution function (PDF) analysis in conjunction with molecular dynamics (MD) simulations was applied to characterize crystal structure, shape and surface structure of diamond nanoparticles annealed in air up to 880 °C. MD simulated models of individual nanodiamond particles of various shapes and sizes were used to calculate theoretical radial distribution functions G(r) for powders with different grain size distributions. The calculated curves, showing distinct differences for the explored parameter space, were compared to the experimental G(r) functions obtained from neutron scattering for annealed detonated nanodiamond samples in a search for a model best describing the actual powders. It was found that as-synthesized nanodiamond grains are terminated by equally abundant (100), (110) and (111) crystallographic faces and their structure does not change upon annealing in air up to 280 °C. The shape and size of grains annealed above 480 °C changes due to surface etching. The etching rate differs between crystals faces and depends on temperature, resulting in the observed differences in grain shape. Below 680 °C the share of the (110) facets gradually increases and at 680 °C the grains become rhombic dodecahedra terminated solely by (110) surfaces. Further increase of the annealing temperature promotes formation of (111) surfaces and at 880 °C the preferred grain shape becomes an octahedron terminated by a variant of (111) surfaces possessing three dangling sp3 bonds per atom. At lower temperatures all grains become smaller and the size distribution moves towards the lower values. Furthermore, as the annealing temperature increases, the smallest grains disappear entirely and the average grain size grows back.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Direct Optical Lithography of Colloidal Metal Oxide Nanomaterials for Diffractive Optical Elements with 2π Phase Control

Spatially patterned dielectric materials are ubiquitous in electronic, photonic, and optoelectronic devices. These patterns are typically made by subtractive or additive approaches utilizing vapor-phase reagents. On the other hand, recent advances in solution-phase synthesis of oxide nanomaterials have unlocked a materials library with greater compositional, microstructural, and interfacial tunability. However, methods to pattern and integrate these nanomaterials in real-world devices are less established. In this work, we directly optically pattern oxide nanoparticles (NPs) by mixing them with photosensitive diazo-2-naphthol-4-sulfonic acid and irradiating with widely available 405 nm light. We demonstrate the direct optical lithography of ZrO 2 , TiO 2 , HfO 2 , and ITO NPs and investigate the chemical and physical changes responsible for this photoinduced decrease in solubility. Micron-thick layers of amorphous ZrO 2 NPs were patterned with micron resolution and shown to allow 2 pi phase control of visible light. We also show multilayer patterning and use it to fabricate features with different thicknesses and distinct structural colors. Upon annealing at 400 degrees C, the deposited ZrO 2 structures have excellent optical transparency across a wide wavelength range (0.3-10 mu m), a high refractive index (n = 1.84 at 633 nm), and are optically smooth. We then fabricate diffractive optical elements, such as binary phase diffraction gratings, that show efficient diffractive behavior and good thermal stability. Different oxide NPs can also be mixed prior to patterning, providing a high level of material tunability. This work demonstrates a general patterning approach that harnesses the processability and diversity of colloidal oxide nanomaterials for use in photonic applications.

2𝜋 phase shift↗