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DOE OSTI2024

Observing Chemical and Morphological Changes in a Cu@TiO x Core@Shell Catalyst: Impact of Reversible Metal-Oxide Interactions on CO 2 Activation and Hydrogenation

A combination of several in-situ techniques (XRD, XAS, AP-XPS, E-TEM) was used to explore links between the structural and chemical properties of a Cu@TiO x catalyst under CO 2 hydrogenation conditions. The active phase of the catalyst involved an inverse oxide/metal configuration, but the initial core@shell motif was disrupted during the pre-treatment in H 2 . As a consequence of strong metal-support interactions, the titania shell cracked and Cu particles migrated from the core to on top of the oxide with the simultaneous formation of a Cu-Ti-O x phase. The generated Cu particles had a diameter of 20-40 nm and were decorated by small clusters of TiO x (< 5 nm in size). Results of in-situ XAS and XRD and images of E-TEM showed a very dynamic system, where the inverse oxide/metal configuration promoted the reactivity of the system towards CO 2 and H 2 . At room temperature, CO 2 oxidized the Cu nanoparticles (CO 2,gas → CO gas + O oxide ) inducing a redistribution of the TiO x clusters and big modifications in catalyst surface morphology. The generated oxide overlayer disappeared at elevated temperatures (> 180 °C) upon exposure to H 2 , producing a transient surface that was very active for the reverse water-gas shift reaction (CO 2 + H 2 → CO + H 2 O) but was not stable at 250 °C. When oxidation and reduction occurred at the same time, under a mixture of CO 2 and H 2 , the surface structure evolved toward a dynamic equilibrium that strongly depended on the temperature. Neither CO 2 nor H 2 can be considered as passive reactants. In the Cu@TiO x system, morphological changes were linked to variations in the composition of metal-oxide interfaces which were reversible with temperature or chemical environment and affected the catalytic activity of the system. Finally, the present study illustrates the dynamic nature of phenomena associated with the trapping and conversion of CO 2 .

36 MATERIALS SCIENCE↗

DOE OSTI2022

Controlled site coverage of strong metal–support interaction (SMSI) on Pd NP catalysts

Here, strong metal–support interaction catalysts have been shown to improve desired product selectivity at the cost of fractional rates due to active site coverage. The goal of this study was to determine if the active site coverage of metallic nanoparticles could be controlled to lower levels than have been previously reported in SMSI catalysts with the aim of improving the rate while maintaining high selectivity. 2Pd–XTi/SiO 2 (2 wt% Pd, X wt% Ti) strong metal–support interaction (SMSI) catalysts with Ti loadings between 0–1.0 wt% were synthesized to control Pd nanoparticle coverage. Calcination at 450 °C and reduction at 550 °C were sufficient for forming ~2 nm sized Pd particles in all catalysts. Increasing the Ti loading from 0.1 to 1.0 wt% increased the surface coverage from 40 to 85% at a fixed reduction temperature of 550 °C. The IR spectra of the SMSI catalysts were similar with a high fraction of linear bonded CO which was much higher than that of Pd nanoparticles of similar size. The SMSI overlayer could be removed by oxidation at 350 °C and re-reduction at 200 °C. EXAFS of the oxidized catalysts indicates that nearly full oxidation of the metallic nanoparticle was required to remove the SMSI overlayer. Oxidation temperatures from 30 to 300 °C partially oxidized the Pd nanoparticles and subsequent re-reduction at 200 °C partially decreases the SMSI coverage. The fractional surface coverage was determined by measuring the rate of propylene hydrogenation with and without the SMSI overlayer. Increasing the reduction temperature from 200 to 550 °C increased the SMSI coverage from 0 to 85% depending on the Ti loading and temperature. In conclusion, after reduction at 550 °C and oxidation at 350 °C, the range of coverages varied between ~10% with 0.1 wt% Ti after re-reduction at 300 °C and ~85% with 1 wt% Ti after reduction at 550 °C.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

First-principles insights into chromium-induced oxide phases in NiO

The high-temperature oxidation of Ni–Cr alloys leads to complex oxide scales comprising Ni(Cr)O solid solutions, NiCr 2 O 4 spinel, and Cr 2 O 3 corundum within the NiO matrix. Understanding the atomic-scale mechanisms of Cr segregation and precipitate formation is crucial for enhancing oxidation resistance. Here, we employ density functional theory calculations to investigate Cr behavior on NiO(100), (110), and (111) surfaces and in the bulk. Our results reveal that isolated Cr atoms preferentially segregate to the surfaces, stabilizing Ni(Cr)O solid solutions via strong Cr–O bonding, whereas Cr pairs and clusters favor subsurface migration and bulk aggregation, promoting nucleation of NiCr 2 O 4 and Cr 2 O 3 phases. These findings elucidate a size-dependent segregation mechanism linking Cr coordination environments to oxide phase evolution. This atomic-scale insight informs strategies to tailor oxide microstructures and enhance the high-temperature oxidation resistance of Ni–Cr alloys.

Chromium Segregation↗

DOE OSTI2020

Specific features of fluorescence transfer in multiply scattering randomly inhomogeneous layers under intense laser pumping

Based on the analysis of experimental data on the effect of the pulsed laser pump intensity on the spectral properties and the size of the fluorescent response zone in randomly inhomogeneous fluorescent layers, we found that the amplification of spontaneous and stimulated emission significantly affects the statistical properties of the propagation lengths of the fluorescent field partial components in the layers. The experiments are performed with layers of SiO{sub 2} and TiO{sub 2} nanoparticles saturated with rhodamine 6G, pumped by 532-nm laser radiation in the intensity range corresponding to the transient regime from excitation of spontaneous fluorescence to random lasing in the layer. The experimental data are compared with the results of statistical modelling of fluorescence transfer. It is shown that, even at a pump intensity below the random lasing threshold, the spontaneous emission amplification in a layer leads to a significant increase in the contributions to the fluorescence response from partial components with propagation lengths much larger than the layer thickness. This can be interpreted as a manifestation of the quasi-waveguide effect, in which the probability of propagation of diffuse fluorescence components along the layer over distances many times greater than its thickness and the size of the pumped region increases significantly with a decrease in the characteristic radiation amplification length in the layer. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Distinguishing electronic contributions of surface and sub-surface transition metal atoms in Ti-based MXenes

MXenes are a rapidly-expanding family of 2D transition metal carbides and nitrides that have attracted attention due to their excellent performance in applications ranging from energy storage to electromagnetic interference shielding. Numerous other electronic and magnetic properties have been computationally predicted, but not yet realized due to the experimental difficulty in obtaining uniform surface terminations (T x ), necessitating new design approaches for MXenes that are independent of surface groups. In this study, we distinguished the contributions of surface and sub-surface Ti atoms to the electronic structure of four Ti-based MXenes (Ti 2 CT x , Ti 3 C 2 T x , Cr 2 TiC 2 T x , and Mo 2 TiC 2 T x ) using soft x-ray absorption spectroscopy, revealing minimal changes in the spectral features between the parent MAX phase and its MXene when no surface Ti atoms are present in the MXene, such as Mo 2 TiC 2 T x and Cr 2 TiC 2 T x . In contrast, for MXenes with surface Ti atoms, here Ti 3 C 2 T x and Ti 2 CT x , the Ti L-edge spectra are significantly modified compared to their parent MAX phase compounds. First principles calculations provide similar trends in the partial density of states derived from surface and interior Ti atoms, corroborating the spectroscopic measurements. Furthermore, these results reveal that electronic states derived from sub-surface M-site layers are largely unperturbed by the surface groups, indicating a relatively short length scale over which the T x groups alter the nominal electron count associated with Ti atoms and suggesting that desired band features should be hosted by sub-surface M-sites that are electronically more robust than their surface M-site counterparts.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Determination of α lamellae orientation in a β-Ti alloy using electron backscatter diffraction

The spatial orientation of α lamellae in a metastable β-Ti matrix of Timetal LCB (Ti–6.8 Mo–4.5 Fe–1.5 Al in wt%) was examined and the orientation of the hexagonal close-packed α lattice in the α lamella was determined. For this purpose, a combination of methods of small-angle X-ray scattering, scanning electron microscopy and electron backscatter diffraction was used. The habit planes of α laths are close to {111} β , which corresponds to (1$\bar3$20) α in the hexagonal coordinate system of the α phase. The longest α lamella direction lies approximately along one of the $\langle$110$\rangle$ β directions which are parallel to the specific habit plane. Taking into account the average lattice parameters of the β and α phases in aged conditions in Timetal LCB, it was possible to index all main axes and faces of an α lath not only in the cubic coordinate system of the parent β phase but also in the hexagonal system of the α phase.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Utilizing TiO 2 amorphous precursors for polymorph selection: An in situ TEM study of phase formation and kinetics

Selective synthesis of metastable polymorphs requires a fundamental understanding of the complex energy landscapes in which these phases form. Recently, the development of in situ high temperature and controlled atmosphere transmission electron microscopy has enabled the direct observation of nucleation, growth, and phase transformations with near atomic resolution. In this work, we directly observe the crystallization behavior of amorphous TiO 2 thin films grown under different pulsed laser deposition conditions and quantify the mechanisms behind metastable crystalline polymorph stabilization. Films deposited at 10 mTorr chamber oxygen pressure crystallize into nanocrystalline Anatase at 325 degrees C, whereas films deposited at 2 mTorr crystallize into significantly larger needle-like grains of Brookite and Anatase at 270 degrees C. Increasing film deposition rate by a factor of 4 results in a 10x increase in the crystalline growth front velocity as well as a decrease in crystallization temperature from 270 degrees C to 225 degrees C. Engineering the amorphous precursor state through deposition conditions therefore provides routes to microstructure control and the accessibility of higher energy metastable phases.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Addressing amorphization and transgranular fracture of B 4 C through Si doping and TiB 2 microparticle reinforcing

Over the last two decades, many studies have contributed to improving our understanding of the brittle failure mechanisms of boron carbide and provided a road map for inhibiting the underlying mechanisms and improving the mechanical response of boron carbide. This paper provides a review of the design and processing approaches utilized to address the amorphization and transgranular fracture of boron carbide, which are mainly based on what we have found through 9 years of work in the field of boron carbides as armor ceramics.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Machining of Thin-Walled Structures From Stiffness-Driven Additively Manufactured Preform Geometry

Additive manufacturing provides the means to build component preforms with reduced excess material to create functional parts. In the case of aero-structural and aero-engine components, additive manufacturing technologies offer the possibility to substantially reduce the volume of material to be removed by machining operations. To achieve this objective, the preform must be built with the minimum material necessary to contain the final geometry and simultaneously provide enough stiffness to withstand the magnitude of the machining forces. This work describes a computationally efficient method to calculate the geometry required from the preform to reliably manufacture typical thin-walled structures via finish machining processes. This is achieved by defining the preform with near constant static stiffness across the width of the preform, in combination with a prescribed magnitude of stiffness at the top edge of the preform. The prescribed static stiffness is the function of the machining force magnitude, a direct consequence of the preselected cutting conditions. In conclusion, this article illustrates the application of the method to a straight single boundary thin-walled structure as an introduction case and for ease of description.

Additive manufacturing↗

DOE OSTI2020

X-ray photoelectron spectroscopy data from lightly Pd doped TiO 2 anatase nanoparticles

Here, two sets of XPS spectra from ≈13 nm slightly Pd-doped anatase TiO 2 particles are reported. Anatase is the most stable form of TiO 2 for small particles, and these spectra are the first spectra from nano-sized anatase to appear in Surface Science Spectra. The high resolution Ti 2p spectrum has an extended range showing important loss features not appearing in most of the earlier data records. The O 1s spectrum also has loss features often ignored, and in this case, the loss features are overlapped by some of the Ti 2s peak features that complicate quantitative analysis. The spectra reported here were used as example spectra in a guide to backgrounds in XPS, and the availability of these spectra in digital form allows LRH-analysts to compare their background selections and analysis approach to those discussed in the guide.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Revealing hidden defects through stored energy measurements of radiation damage

With full knowledge of a material’s atomistic structure, it is possible to predict any macroscopic property of interest. In practice, this is hindered by limitations of the chosen characterization techniques. For example, electron microscopy is unable to detect the smallest and most numerous defects in irradiated materials. Instead of spatial characterization, we propose to detect and quantify defects through their excess energy. Differential scanning calorimetry of irradiated Ti measures defect densities five times greater than those determined using transmission electron microscopy. Our experiments also reveal two energetically distinct processes where the established annealing model predicts one. Molecular dynamics simulations discover the defects responsible and inform a new mechanism for the recovery of irradiation-induced defects. The combination of annealing experiments and simulations can reveal defects hidden to other characterization techniques and has the potential to uncover new mechanisms behind the evolution of defects in materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Development of Fe 3 O 4 core–TiO 2 shell nanocomposites and nanoconjugates as a foundation for neuroblastoma radiosensitization

Neuroblastoma is the most common extracranial solid malignancy in childhood which, despite the current progress in radiotherapy and chemotherapy protocols, still has a high mortality rate in high risk tumors. Nanomedicine offers exciting and unexploited opportunities to overcome the shortcomings of conventional medicine. The photocatalytic properties of Fe 3 O 4 core-TiO 2 shell nanocomposites and their potential for cell specific targeting suggest that nanoconstructs produced using Fe 3 O 4 core-TiO 2 shell nanocomposites could be used to enhance radiation effects in neuroblastoma. In this study, we evaluated bare, metaiodobenzylguanidine (MIBG) and 3,4-Dihydroxyphenylacetic acid (DOPAC) coated Fe 3 O4@TiO 2 as potential radiosensitizers for neuroblastoma in vitro. The uptake of bare and MIBG coated nanocomposites modestly sensitized neuroblastoma cells to ionizing radiation. Conversely, cells exposed to DOPAC coated nanocomposites exhibited a five-fold enhanced sensitivity to radiation, increased numbers of radiation induced DNA double-strand breaks, and apoptotic cell death. The addition of a peptide mimic of the epidermal growth factor (EGF) to nanoconjugates coated with MIBG altered their intracellular distribution. Cryo X-ray fluorescence microscopy tomography of frozen hydrated cells treated with these nanoconjugates revealed cytoplasmic as well as nuclear distribution of the nanoconstructs. The intracellular distribution pattern of different nanoconjugates used in this study was different for different nanoconjugate surface molecules. Cells exposed to DOPAC covered nanoconjugates showed the smallest nanoconjugate uptake, with the most prominent pattern of large intracellular aggregates. Interestingly, cells treated with this nanoconjugate also showed the most pronounced radiosensitization effect in combination with the external beam x-ray irradiation. Further studies are necessary to evaluate mechanistic basis for this increased radiosensitization effect. Preliminary studies with the nanoparticles carrying an EGF mimicking peptide showed that this approach to targeting could perhaps be combined with a different approach to radiosensitization – use of nanoconjugates in combination with the radioactive iodine. Much additional work will be necessary in order to evaluate possible benefits of targeted nanoconjugates carrying radionuclides.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2022

High throughput embryonic zebrafish test with automated dechorionation to evaluate nanomaterial toxicity

Engineered nanomaterials pose occupational health and environmental concerns as they possess unique physical and chemical properties that can contribute to toxicity. High throughput toxicity screening methods are needed to address the increasing number of nanomaterials in production. Here we used a zebrafish photomotor response (PMR) test to evaluate a set of fifteen nanomaterials with military relevance. Automated dechorionation of zebrafish embryos was used to enhance nanomaterials bioavailability. Optimal PMR activity in zebrafish embryos was found at 30–31 hours post-fertilization (hpf). Behavioral and toxicological responses were measured at 30 and 120 hpf; behavioral responses were found for thirteen of the fifteen nanomaterials and acute toxicity (LC50) levels for nine of the fifteen nanomaterials below the maximum test concentration of 500 μg/ml. Physico-chemical characterization of the nanomaterials detected endotoxin and bacterial contamination in two of the tested samples, which may have contributed to observed toxicity and reinforces the need for physical and chemical characterization of nanomaterials use in toxicity testing. The zebrafish PMR test, together with automated dechorionation, provides an initial rapid assessment of the behavioral effects and toxicity of engineered nanomaterials that can be followed up by physico-chemical characterization if toxicity is detected, reducing the amount of time and monetary constraints of physico-chemical testing.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Controlled exposure of CuO thin films through corrosion-protecting, ALD-deposited TiO 2 overlayers

Ultra-thin film coatings are used to protect semiconductor photoelectrodes from the harsh chemical environments common to photoelectrochemical energy conversion. These layers add contact transfer resistance to the interface that can result in a reduction of photoelectrochemical energy conversion efficiency of the photoelectrode. Here, we describe the concept of a partial protection layer, which allows for direct chemical access to a small fraction of the semiconductor underlayer for further functionalization by an electrocatalyst. The rest of the interface remains protected by a stable, inert protection layer. CuO is used as a model system for this scheme. Atomic layer deposition (ALD)-prepared TiO 2 layers on CuO thin films prepared from electrodeposited Cu 2 O allow for the control of interfacial morphology to intentionally expose the CuO underlayer. The ALD-TiO 2 overlayer shrinks during crystallization, while Cu 2 O in the underlayer expands during oxidation. As a result, the TiO 2 protection layer cracks to expose the oxidized underlying CuO layer, which can be controlled by preceding thermal oxidation. Furthermore, this work demonstrates a potentially promising strategy for the parallel optimization of photoelectrochemical interfaces for chemical stability and high performance.

14 SOLAR ENERGY↗

DOE OSTI2021

A Constitutive Structural Parameter for the Work Hardening Behavior of Additively Manufactured Ti-6Al-4V

The mechanical behavior of Ti-6Al-4V produced by additive manufacturing processes is assessed based on a formulation developed from the Kocks-Mecking relationship. A constitutive parameter derived for the microstructure is characteristic of the work hardening behavior determined by the plastic strain between the proportional limit and the strength at the instability point. The varied plasticity behavior associated with surface and build direction effects can be evaluated with this approach as presented for the case of Ti-6Al-4V under uniaxial tension.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Model for the Softening Factor within Stages of Work Hardening

A formulation for a dimensionless coefficient c b is derived that represents a scale of microstructural softening for alloys which follow Kocks-Mecking (K-M) work hardening behavior. The variation of the true plastic strain ε p between the proportional limit σ y and the strength σ u at the instability is determined using the Considère criterion. Parameterization of the model is limited to variables expressly measured within tensile experiments. Further development is now made for the softening factor c bi through the individual and sequential stages 3 and 4 of plastic deformation during K-M work hardening Q behavior. Application is shown for tensile test results of Ti-6Al-4V made by different additively manufactured (AM) processes. It is found that the variation in plastic strain as a function of c bi produces a continuous curve representative of the alloy system. The results of data analysis indicate that Θ o3 and c b3 increase, while Θ o4 and c b4 decrease, as the total plastic strain ε p increases. Furthermore, formulations derived for K-M stages 3 and 4 enable the evaluation of other material parameters such as the activation volume ν* for the onset of plastic deformation. This activation volume is found to be near constant, at a ν*-value of 0.353±0.036 nm 3 as computed using a strain-rate sensitivity of strength exponent m of 0.014, irrespective of the AM method used to produce the Ti-6Al-4V alloy.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Improved PARE (Pressurized Airborne Release Equipment) for Damage Ratio, Airborne Release Fraction and Respirable Fraction Testing (Version 4)

This paper describes an improved version of the PARE (Pressurized Airborne Release Equipment) system (Sutter 1983a and Sutter 1983b and Ballinger et al 1987) for powder venting testing. This effort seeks to improve the accuracy of risk estimation for the venting of pressurized powders and the venting of gases through pressurized powders. This includes experimental measurement for estimating DR (damage ratio), ARF (airborne release fraction) and RF (respirable fraction) quantities. The present study was performed to address previously indicated problematic factors (i.e. noted gaps) (US DOE 1994).

42 ENGINEERING↗

DOE OSTI1969

Application of Nuclear Technology to Art Identification Problems: First Annual Report

Throughout the centuries, as man has become increasingly affluent, his interest in antiquities and objects of art, and the price he has been willing to pay for them, has increased. Inevitably, one result has been to attract the unscrupulous to the production and sale of counterfeit paintings, sculptures, and other works of art. The skill of forgers varies but often is highly sophisticated. However, dealers, museum curators, and other experts have also become more skillful in the detection of forgeries. Scientific tools of increasing sensitivity and sophistication have gradually been applied to the examination of the materials of art and archaeology. Such tools frequently support and render more reliable the judgment of the experts. The quality of forgeries may improve further as their makers become acquainted with the new methods of detection and in turn learn to circumvent or confound the methods. Therefore, the development of still more advanced methods of examination has great utility in the art world. This is particularly true if the ultimate effect is to make circumvention of the methods of examination so costly that the economic incentives for producing forgeries may be substantially reduced, if not eliminated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗