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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Impact of chemical ordering on thermodynamic properties of point defects and Xe substitutional in U-10Mo

The accurate knowledge of defect energetics is critical to understanding the aging and irradiation behavior of U-10Mo nuclear fuel, which is selected as the fuel type for conversion of the United States High-Performance Research Reactors (HPRRs). Furthermore, using hybrid molecular dynamics and Monte Carlo (MDMC) simulation, we studied the impact of chemical ordering on the formation energies of vacancies, interstitials, and the solution energy of the Xe substitutionals. Instead of forming a random solid solution (RSS), substantial short-range-order (SRO) develops in U-10Mo, particularly at low temperatures. Mo atoms are found to repel each other and prefer U-rich local atomic environments within the 1st nearest neighbor (1NN) cutoff. Compared to the case of a RSS, the state with equilibrated Mo ordering shifts the distributions of vacancy and interstitial formation energies due to the dependence of defect energies on the local atomic environment, without a clear effect on Xe solution energy. In the operation temperature range (100–250 °C) of U-Mo fuels, neglecting SRO can lead to an inaccurate estimate of thermal equilibrium point defect concentrations by over an order of magnitude and incorrectly predict the preference among different types of dumbbells, highlighting the critical importance of accounting for the impact of chemical ordering for accurate atomistic calculations of defect properties.

Molecular dynamics and Monte Carlo (MDMC)↗
DOE OSTI2026

Confinement of quasi-atomic structures in Ti 2 N and Ti 3 N 2 MXene electrides

Metal carbides, nitrides, or carbonitrides of early transition metals, better known as MXenes, possess notable structural, electrical, and magnetic properties. Analyzing electronic structures by calculating structural stability, band structure, density of states, Bader charge transfer, and work functions utilizing first principle calculations, we revealed that titanium nitride MXenes, namely Ti 2 N and Ti 3 N 2 , have excess anionic electrons in their lattice voids, making them MXene electrides. Bulk Ti 3 N 2 has competing antiferromagnetic (AFM) and ferromagnetic (FM) configurations with slightly more stable AFM configuration, while the Ti 2 N MXene is nonmagnetic. Although Ti 3 N 2 favors AFM configuration with hexagonal crystal systems having 6/ mmm point group symmetry, Ti 3 N 2 does not support altermagnetism. The monolayer of the Ti 3 N 2 MXene is a ferromagnetic electride. These unique properties of having non-nuclear interstitial anionic electrons in the electronic structure of titanium nitride MXene have not yet been reported in the literature. Density functional theory calculations show TiN is neither an electride, MXene, or magnetic.

Anionic electrons↗
DOE OSTI2013

The structural, electrical, and optical properties of hydrogenated chromium-doped CdO films

Cadmium oxide thin films doped with different amounts of chromium and annealed in hydrogen atmosphere have been grown on glass substrates by means of physical vapour deposition (PVD) method. The structural, electrical, and optical properties of the prepared Cr-doped CdO (CdO:Cr–H) films were systematically studied. The structural investigations show that the incorporated Cr ions mainly occupied locations in interstitial positions of CdO lattice. The bandgap engineer by Cr incorporation and hydrogenation were studied. The variations of the electrical parameters of CdO:Cr–H films with Cr incorporation and hydrogenation were investigated. It was established that among the investigated samples, the largest mobility and conductivity were measured with 1.5%:Cr–H film. Therefore, hydrogenated CdO:Cr films can be effectively used in different applications of near infrared-transparent-conducting-oxide (NIR-TCO). - Graphical abstract: Optoelectronic properties of synthesised chromium-doped CdO thin films. It was established that the largest mobility (53.4 cm{sup 2}/V.s) and conductivity (2136.8 S/cm) were measured in 1.5%:Cr–H doped CdO film. Therefore, such films can be effectively used in near infrared-transparent-conducting-oxide (NIR-TCO). - Highlights: • The properties of CdO films annealed in H{sub 2} gas were systematically studied. • Cr{sup 3+} ions most likely occupied interstitial locations in CdO lattice and as donors. • Improvement of conductivity parameters with Cr doping and H annealing. • Bandgap narrowing observed with Cd-doping.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Structural and spectroscopic studies of Ba{sub 2}Y{sub 1−δ}UO{sub 6+x}

A combination of S-XRD and NPD demonstrate the structure of Ba{sub 2}Y{sub 0.879}UO{sub 6+x} to be monoclinic in space group I2/m. That the U is hexavalent is evident from the U L{sub 2}-edge XANES measurements. This appears to be a rare example of a double perovskite containing vacancies at the octahedral B-sites and interstitial oxygen defects, which combine to stabilise hexavalent U and appears to be a consequence of the preparation of the sample in air. The Y vacancies, coupled with anion disorder, results in a distortion of the BO{sub 6} octahedra. - Graphical abstract: The structure of Ba{sub 2}Y{sub 0.879}UO{sub 6+x} is shown to be a rare example of a double perovskite containing vacancies at the octahedral B-sites and interstitial oxygen defects. - Highlights: • Structure of Ba{sub 2}Y{sub 0.879}UO{sub 6+x} refined. • U L-edge XANES demonstrates the U is hexavalent. • Rare example of a perovskite containing vacancies at the octahedral B-site. • Y vacancies result in a distortion of the BO{sub 6} octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Cu- and Zr-based metal organic frameworks and their composites with graphene oxide for capture of acid gases at ambient temperature

Highlights: • Incorporation of GO in Cu- and Zr-based MOFs resulted in additional porosity at the interstitial MOF/GO spaces. • The UiO-66-NH{sub 2}/GO composite exhibited enhanced CO{sub 2} capacity at higher pressures. • CO{sub 2}/N{sub 2} selectivity of HKUST-1/GO was higher compared to pure HKUST-1. • The HKUST-1 crystallites in the presence of GO exhibited enhanced H{sub 2}S sorption kinetics. • The UiO-66 based adsorbents were more stable in humidity conditions than the HKUST-1 based ones. - Abstract: Capture of acid gases (CO{sub 2} and H{sub 2}S) by liquid solvent absorption is the common industrial practice, yet capture relying on solid adsorbents is increasingly gaining interest as potential alternative towards less energy-demanding operations. Herein, we developed and examined various metal organic frameworks (MOFs) bearing Cu- and Zr- metal clusters and their composites with graphene oxide (GO), and evaluated their performance for CO{sub 2} and H{sub 2}S adsorption. Specifically, UiO-66, UiO-66-NH{sub 2}, HKUST-1, and their GO composites were grown, subjected to structural, morphological, and textural characterization, and subsequently evaluated for their adsorption capacity and selectivity at ambient temperature. The crystallinity of the parent MOFs was preserved upon in-situ growth of the MOF/GO composites, while incorporation of GO yielded uniformly-shaped and well-dispersed MOF crystals resulting in enhanced sorption kinetics, and increased the pore volume compared to pure MOFs due to additional porosity formed in the interstitial spaces between the MOF crystallites and the GO flakes. To this extent, the interplay between additional porosity and pore functionalities in the competitive CO{sub 2} and N{sub 2} adsorption was investigated. UiO-66-NH{sub 2} exhibited enhanced CO{sub 2} capacity (3.07 mmol/g at 25 °C and 4 bar) and the highest CO{sub 2}/N{sub 2} selectivity (167 at 1 bar) among the tested MOFs, due to the presence of the amine functional groups in the organic linker that enhanced affinity with CO{sub 2}. At increased pressures, the UiO-66-NH{sub 2}/GO composite exhibited higher CO{sub 2} capacity compared to pure UiO-66-NH{sub 2}, which is attributed to activation of the additional porosity between the MOF crystallites and the GO layers. HKUST-1/GO selectivity was also enhanced compared to HKUST-1 in all pressures tested. Under humid environment, the UiO-66 based structures were relatively stable in contrast to the HKUST-1 ones that underwent gradual degradation. These composites offer functionalization tunability due to the presence of both MOF and GO counterparts for targeted gas capture applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Synthesis and structure of Sr 14 Zn 1+ x As 11 and Eu 14 Zn 1+ x As 11 (x ≤ 0.5). New members of the family of pnictides isotypic with Ca 14 AlSb 11 , exhibiting a new type of structural disorder

Systematic investigation of the ternary systems A–Zn–As (A = Sr, Eu) led to the discovery of two new ternary phases, Sr 14 Zn 1+x As 11 and Eu 14 Zn 1+x As 11 (x ≤ 0.5). Both title compounds were structurally characterized by single-crystal X-ray diffraction. The basic structure of these new arsenides is akin to that of the numerous other pnictides adopting the tetragonal Ca 14 AlSb 11 structure type (space group I4 1 / acd (No. 142); Z = 8). The main difference is the presence of an interstitial Zn atom, located in a nearly trigonal-planar coordination environment of three As atoms. Four such fragments share common edges with the regular ZnAs 4 tetrahedron, to form an unusual new structural unit with the formula [Zn 1+x Sb 8] . The small uptake of additional zinc is needed to augment the overall valence electron count, thereby driving the system to an electronically charge-balanced state. Upon partial substitution of the nominally divalent Sr with a trivalent La, the equivalent of electron doping, the structure rids itself of the interstitial zinc, as demonstrated on the example of Sr 13.30(2) La 0.70 ZnAs 11 , which was also structurally characterized by single-crystal X-ray diffraction as part of this study. In conclusion, electronic structure calculations for the idealized composition Sr 14 ZnAs 11 confirm the speculated electron-deficient assignment, and suggest intrinsic semiconducting behavior for the one-electron richer Sr 14 Zn 1+x As 11 (x = 0.5) and Sr 13 LaZnAs 11 , respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Characterization of microstructure in hydrogen ion irradiated vanadium at room temperature and the microstructural evolution during post-irradiation annealing

The microstructure of pure vanadium after hydrogen ion irradiation at room temperature to a fluence of 1 × 10{sup 17} ions/cm{sup 2} (and 5 × 10{sup 16} ions/cm{sup 2}) was investigated by transmission electron microscopy (TEM). Small dislocation loops (black spots) and cavities are formed after the irradiation. The nature and Burgers vector of dislocation loops formed in vanadium was characterized using g·b technique and inside–outside method. Interstitial dislocation loops with Burgers vector of 1/2 < 111 > predominantly formed with less than 10% of 1/2 < 110 > type. No < 100 > type or vacancy type dislocation loop formed. The microstructural evolution during the annealing process was also studied. Density and size of dislocation loops changed sharply when the annealing temperature was lifted up to 450 °C. When the annealing temperature was higher than 500 °C, bubble coalescence occurred with some large hydrogen bubbles formed. - Highlights: • Interstitial dislocation loops with Burgers vector of 1/2<111> were predominant. • Less than 10% of 1/2<110> dislocation loops were present in pure vanadium. • No <100> or vacancy type loops were present in pure vanadium. • Density and size of dislocation loops changed sharply at temperature above 450 °C. • Bubble coalescence occurred when annealing temperature was higher than 500 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A theoretical study of solid solution strengthening in the refractory medium entropy alloy Nb 45 Ta 25 Ti 15 Hf 15

The refractory medium-entropy alloy (RMEA) Nb 45 Ta 25 Ti 15 Hf 15 exhibits exceptional tensile ductility and fracture toughness at ambient temperature, but its engineering applications are limited by a lack of high temperature strength. Using a machine-learning interatomic potential (MLIP) with near-density functional theory (DFT) accuracy, we conducted molecular dynamics (MD) and statics simulations of the behavior of dislocations with both screw and edge characters. We also analyze experimentally measured yield strengths using the Rao-Suzuki model and the Maresca-Curtin model modified to include a temperature-dependent shear modulus and a bulk modulus-dependent misfit volume, thereby uncovering the mechanisms underlying the yielding of this RMEA. Compared with the published experimental yield strength, the models parameterized by the MLIP effectively reproduce the experimental results over a wide temperature range. The models and MD simulations indicate that yielding is governed by screw dislocations, with dipole dragging as the dominant mechanism. In MD simulations, we observed a potential softening mechanism not considered by the Rao-Suzuki screw model: slow migration of interstitial jogs along the dislocation core, which could lead to the annihilation of vacancy and interstitial jog pairs by their combination.

BCC complex concentrated alloys↗
DOE OSTI2015

Self-assembly of 2D sandwich-structured MnFe{sub 2}O{sub 4}/graphene composites for high-performance lithium storage

Highlights: • MFO/GN composites were synthesized by a facile in situ solvothermal approach. • The MFO microspheres are sandwiched between the graphene layers. • Each MFO microsphere is an interstitial cluster of nanoparticles. • The MFO/GN electrode exhibits an enhanced cyclability for Li-ion batteries anodes. - Abstract: In this study, two-dimensional (2D) sandwich-structured MnFe{sub 2}O{sub 4}/graphene (MFO/GN) composites are synthesized by a facile in situ solvothermal approach, using cetyltrimethylammonium bromide (CTAB) as cationic surfactant. As a consequence, the nanocomposites of MFO/GN self-assembled into a 2D sandwich structure, in which the interstitial cluster structure of microsphere-type MnFe{sub 2}O{sub 4} is sandwiched between the graphene layers. This special structure of the MFO/GN composites used as anodes for lithium-ion batteries will be favorable for the maximum accessible surface of electroactive materials, fast diffusion of lithium ions and migration of electron, and elastomeric space to accommodate volume changes during the discharge–charge processes. The as-synthesized MFO/GN composites deliver a high specific reversible capacity of 987.95 mA h g{sup −1} at a current density of 200 mA g{sup −1}, a good capacity retention of 69.27% after 80 cycles and excellent rate performance for lithium storage.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Photon up-conversion production in Tb{sup 3+}–Yb{sup 3+} co-doped CaF{sub 2} phosphors prepared by combustion synthesis

Graphical abstract: Up-conversion luminescence from Tb{sup 3+} obtained by energy transfer from Yb{sup 3+} pairs in CaF{sub 2} powder prepared by combustion synthesis. - Highlights: • Calcium fluoride (CaF{sub 2}) powders were prepared by combustion synthesis. • Rare-earth ions doped in this material were found in interstitial sites. • Cooperative up-conversion was observed in Tb{sup 3+}:Yb{sup 3+}:CaF{sub 2} powder. • Energy transfer between Tb{sup 3+} and pairs of Yb{sup 3+} was analyzed using rate equations. - Abstract: Calcium fluoride (CaF{sub 2}) crystalline powders were successfully prepared by the combustion synthesis method. The powder material containing luminescent rare-earth ions, more specifically terbium (Tb{sup 3+}) and ytterbium (Yb{sup 3+}), was studied by X-ray diffraction, scanning electronic microscopy and optical spectroscopy. These ions are allocated in charge compensated interstitial positions of tetragonal (C{sub 4v}) and trigonal (C{sub 3v}) symmetry sites of the cubic (O{sub h}) CaF{sub 2} lattice. Up-conversion (UC) luminescence in Tb{sup 3+} was achieved using a low power diode laser operating at 975 nm. Tb{sup 3+} is insensitive to near-infrared radiation but UC can be achieved via energy transfer from pairs of Yb{sup 3+} ions to Tb{sup 3+} ions. The UC luminescence dynamics of Tb{sup 3+} was used to study the energy transfer mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Irradiation-induced segregation at dislocation loops in CoCrFeMnNi high entropy alloy

To understand the redistribution of alloying elements in high entropy alloys under irradiation, we irradiated a CoCrFeMnNi alloy with 1 MeV Kr ions at room temperature and at 500°C, and characterized with atom probe tomography and transmission electron microscopy. At 500°C, Co and Ni were enriched around the interstitial, faulted and perfect, dislocation loops resulted from the ion irradiation. In contrast, no segregation was observed at room temperature. The inverse Kirkendall effect through vacancy flux, as opposed to the interstitial binding mechanism, was the primary underlying process attributing to the observed segregation. In addition, a ring-shaped segregation pattern was observed at the faulted dislocation loops, indicating a non-equilibrium nature of the defect clustering and solute segregation process in CoCrFeMnNi under irradiation at high temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Determination of recombination radius in Si for binary collision approximation codes

Displacement damage caused by ions or neutrons in microelectronic devices can have significant effect on the performance of these devices. Therefore, it is important to predict not only the displacement damage profile, but also its magnitude precisely. Analytical methods and binary collision approximation codes working with amorphous targets use the concept of displacement energy, the energy that a lattice atom has to receive to create a permanent replacement. It was found that this “displacement energy” is direction dependent; it can range from 12 to 32 eV in silicon. Obviously, this model fails in BCA codes that work with crystalline targets, such as Marlowe. Marlowe does not use displacement energy; instead, it uses lattice binding energy only and then pairs the interstitial atoms with vacancies. Then based on the configuration of the Frenkel pairs it classifies them as close, near, or distant pairs, and considers the distant pairs the permanent replacements. Unfortunately, this separation is an ad hoc assumption, and the results do not agree with molecular dynamics calculations. After irradiation, there is a prompt recombination of interstitials and vacancies if they are nearby, within a recombination radius. In order to implement this recombination radius in Marlowe, we used the comparison of MD and Marlowe calculation in a range of ion energies in single crystal silicon target. As a result, the calculations showed that a single recombination radius of ~7.4 Å in Marlowe for a range of ion energies gives an excellent agreement with MD.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Irradiation-induced formation of G-phase precipitates and M 2 X carbides in self-ion irradiated HT-9

Ferritic-martensitic steels with high chromium content are a promising material group for advanced nuclear systems due to their high temperature strength and good irradiation tolerance. HT-9 is an optimized and often-studied alloy in this group, but additional studies are required on its radiation response under extreme conditions to be experienced in various types of nuclear reactors, especially with respect to phase stability under irradiation. Self-ion irradiation of HT-9 by 5 MeV Fe ions was used to simulate neutron-induced behavior reaching peak doses of 100 and 300 dpa at temperatures ranging from 450 to 550 °C. M 23 C 6 carbides that existed prior to irradiation were found to remain stable under all examined irradiation conditions. As irradiation progressed at 450 and 500 °C, however, formation of spherical-like G-phase precipitates and needle-like M 2 X carbides was observed. G-phase precipitates were found to be enriched in Ni, Si, and Mn, and show no interface segregation, whereas needle-like M 2 X carbides were rich in Cr and Mo and clearly displayed interface segregation of Ni and Si. M 2 X carbide formation is believed to be assisted by vacancies, while G-phase precipitation is thought to be assisted by interstitials. Finally, this difference in defect-mediated formation leads to a difference in distribution with depth. M 2 X carbides are distributed over shallower depths than that of G-phase precipitates, consistent with defect imbalance predictions that consider the influence of the injected interstitial effect.

atom probe tomography↗
DOE OSTI2017

Pinning, flux diodes and ratchets for vortices interacting with conformal pinning arrays

A conformal pinning array can be created by conformally transforming a uniform triangular pinning lattice to produce a new structure in which the six-fold ordering of the original lattice is conserved but where there is a spatial gradient in the density of pinning sites. Here we examine several aspects of vortices interacting with conformal pinning arrays and how they can be used to create a flux flow diode effect for driving vortices in different directions across the arrays. Under the application of an ac drive, a pronounced vortex ratchet effect occurs where the vortices flow in the easy direction of the array asymmetry. When the ac drive is applied perpendicular to the asymmetry direction of the array, it is possible to realize a transverse vortex ratchet effect where there is a generation of a dc flow of vortices perpendicular to the ac drive due to the creation of a noise correlation ratchet by the plastic motion of the vortices. We also examine vortex transport in experiments and compare the pinning effectiveness of conformal arrays to uniform triangular pinning arrays. We find that a triangular array generally pins the vortices more effectively at the first matching field and below, while the conformal array is more effective at higher fields where interstitial vortex flow occurs.

Olson Reichhardt, C. J.↗
DOE OSTI2016

Enhanced damage resistance and novel defect structure of CrFeCoNi under in situ electron irradiation

Defect production and growth in CrFeCoNi, a single-phase concentrated solid solution alloy, is characterized using in situ electron irradiation inside a transmission electron microscope operated at 400–1250 kV and 400 °C. All observed defects are interstitial-type, either elliptical Frank loops or polygonal (mostly rhombus) perfect loops. Both forms of loops in CrFeCoNi exhibit a sublinear power law of growth that is > 40 times slower than the linear defect growth in pure Ni. Lastly, this result shows how compositional complexity impacts the production of Frenkel pairs and the agglomeration of interstitials into loops, and, thus, enhances the radiation tolerance.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Density functional theory study of defects in unalloyed δ-Pu

Using density functional theory, we explore in this paper various classical point and complex defects within the face-centered cubic unalloyed δ-plutonium matrix that are potentially induced from self-irradiation. For plutonium only defects, the most energetically stable defect is a distorted split-interstitial. Gallium, the δ-phase stabilizer, is thermodynamically stable as a substitutional defect, but becomes unstable when participating in a complex defect configuration. Finally, complex uranium defects may thermodynamically exist as uranium substitutional with neighboring plutonium interstitial and stabilization of uranium within the lattice is shown via partial density of states and charge density difference plots to be 5f hybridization between uranium and plutonium.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2016

Activation of angiotensin-converting enzyme 2 (ACE2) attenuates allergic airway inflammation in rat asthma model

Angiotensin-I converting enzyme (ACE) is positively correlated to asthma, chronic obstructive pulmonary disease (COPD), acute respiratory distress syndrome (ARDS) and is highly expressed in lungs. ACE2, the counteracting enzyme of ACE, was proven to be protective in pulmonary, cardiovascular diseases. In the present study we checked the effect of ACE2 activation in animal model of asthma. Asthma was induced in male wistar rats by sensitization and challenge with ovalbumin and then treated with ACE2 activator, diminazene aceturate (DIZE) for 2 weeks. 48 h after last allergen challenge, animals were anesthetized, blood, BALF, femoral bone marrow lavage were collected for leucocyte count; trachea for measuring airway responsiveness to carbachol; lungs and heart were isolated for histological studies and western blotting. In our animal model, the characteristic features of asthma such as altered airway responsiveness to carbachol, eosinophilia and neutrophilia were observed. Western blotting revealed the increased pulmonary expression of ACE1, IL-1β, IL-4, NF-κB, BCL2, p-AKT, p-p38 and decreased expression of ACE2 and IκB. DIZE treatment prevented these alterations. Intraalveolar interstitial thickening, inflammatory cell infiltration, interstitial fibrosis, oxidative stress and right ventricular hypertrophy in asthma control animals were also reversed by DIZE treatment. Activation of ACE2 by DIZE conferred protection against asthma as evident from biochemical, functional, histological and molecular parameters. To the best of our knowledge, we report for the first time that activation of ACE2 by DIZE prevents asthma progression by altering AKT, p38, NF-κB and other inflammatory markers. - Highlights: • Diminazene aceturate (DIZE), an ACE2 activator prevents ovalbumin-induced asthma. • DIZE acted by upregulating ACE2, downregulating ACE1, MAPKs, markers of inflammation, apoptosis. • DIZE reduced airway inflammation, fibrosis, right ventricular hypertrophy and restored airway responsiveness.

60 APPLIED LIFE SCIENCES↗