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At least 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Surface effects on the radiation response of nanoporous Au foams

We report on an experimental and simulation campaign aimed at exploring the radiation response of nanoporous Au (np-Au) foams. We find different defect accumulation behavior by varying radiation dose-rate in ion-irradiated np-Au foams. Stacking fault tetrahedra are formed when np-Au foams are irradiated at high dose-rate, but they do not seem to be formed in np-Au at low dose-rate irradiation. A model is proposed to explain the dose-rate dependent defect accumulation based on these results.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Layered Oxide Cathodes for Li-Ion Batteries: Oxygen Loss and Vacancy Evolution

Loss of oxygen in layered transition metal oxides is a major reason for the structural degradation and thus the fade of electrochemical performance in the cathodes for Li-ion batteries. Via in-situ transmission electron microscopy observations of LiNi 0.80 Co 0.15 Al 0.05 O 2 (NCA), we found that the oxygen loss in the layered cathode is a two-stage process with distinct release rates. The initial rapid oxygen loss generates a high concentration of oxygen vacancies that results in the formation of an amorphized, vacancy-containing rock-salt layer in the surface. In the second stage, the slower rate of oxygen loss allows recrystallization of this defective phase via coalescing of atomic oxygen vacancies, which results in the formation of a cavity-containing surface layer with a crystalline rock-salt structure over the layered phase in the bulk. Comparison of the in-situ results with electrochemically cycled NCA cathodes confirms this two-stage process of oxygen loss. Furthermore, these results provide unprecedented microscopic details regarding the structural degradation of layered oxides arising from oxygen loss and have broader implications in manipulating the oxygen activity in the electrode.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electronic structure and magnetism of pristine, defected, and strained $\mathrm{Ti_2N}$ $\mathrm{MX}$ene

Here, from first principles electronic structure calculations, we unravel the evolution of structural, electronic, and magnetic properties of pristine, defected, and strained titanium nitride MXene with different functional groups (-F, -O, -H, and -OH). The formation and cohesive energies reveal their chemical stability. The dynamical stability of Ti 2 N mono-layer is also confirmed by phonon calculations. The MAX phase and defect free functionalized MXenes are metallic except for oxygen terminated (Ti 2 NO 2 ) one which is 100% spin polarized half-metallic ferromagnet. The spin–orbit coupling significantly influences the bare MXene (Ti 2 N) to exhibit Dirac topology and band inversion near the high symmetry directions. The strain effect sways the Fermi level thereby shifting it towards lower energy state under compression and towards higher energy state under tensile strain in Ti 2 NH 2 . The Ti 2 NO 2 exhibits exotic electronic structure not only in pristine but also in strained and defected structures. Its half-metallic nature changes to semi-metallic under 1% compression and it is completely destroyed under 2% compression. In single vacancy defect, its band structure remarkably transforms from half-metallic to semi-conducting with large band gap in 12.5% Ti, weakly semi-conducting in 5.5% Ti, and semi-metallic in 12.5% O. The 25% N defect changes its half-metallic characteristic to metallic. Further, the 12.5% Co substitution preserves its half-metallic character, whereas Mn substitution allows it to convert half-metallic characteristic into weak semi-metallic characteristic preserving ferromagnetism. However, Cr substitution converts half-metallic ferromagnetic state to half-metallic anti-ferromagnetic state. The understanding made here on collective structural stability, and electronic band structure, and magnetic phenomena in novel 2D Ti 2 N derived MXenes open up their possibility in designing them for synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Selective patterning of out-of-plane piezoelectricity in MoTe 2 via focused ion beam

Two-dimensional transition-metal dichalcogenides (TMDs) have a strain-sensitive nature and can only exhibit in-plane piezoelectricity, owing to their in-plane inversion symmetry breaking, which limits their practical applications for vertical stimulations. Here, we demonstrated the capability of focused ion beams to create out-of-plane piezoelectricity on multi-layered MoTe 2 . We utilized a focused helium ion beam to selectively pattern the out-of-plane piezoelectricity via defect engineering in a layered MoTe 2 flake. The generated out-of-plane piezoelectricity in the desired area was quantitatively examined using atomic force microscopy, and ion beam irradiation-induced defect formation that gave rise to inversion symmetry breaking was confirmed. These results indicated that the out-of-plane piezoelectricity can be selectively patterned through a focused helium ion beam, and it is expected that this approach can also be applied to other classes of TMDs and can expand the application fields of TMD-based devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Computational Fermi Level Engineering and Doping-Type Conversion of Ga2O3 Via Three-Step Processing

Ga2O3 is being actively explored for power electronics, deep-ultraviolet optoelectronics, and other applications due to its ultra-wide bandgap and low projected fabrication cost of large-size and high-quality crystals. N-type doping of Ga2O3 can be achieved and tuned, but p-type doping faces fundamental obstacles due to deep character of acceptor levels and polaron transport of resulting holes. However, successful engineering of Ga2O3 based devices requires critical control of doping density, Fermi level position, and free carrier concentration, providing opportunities for predictive process simulation. We use first-principles defect theory and defect equilibrium calculations to simulate a 3-step growth-annealing-quench protocol for hydrogen assisted Mg doping in Ga2O3, taking into account the hydrogen-oxygen-water gas phase equilibrium. We predict type conversion to a net p-type regime following O-rich annealing after growth under reducing conditions in the presence of H2. This process is similar to the Mg acceptor activation by H removal in GaN. We show that there is an optimal temperature that maximizes the net acceptor density during the equilibrium annealing step for a given Mg doping level. Quenching of non-equilibrium annealed samples then results in a Fermi level EF below mid-gap down to about EV +1.5 eV, creating a significant number of uncompensated neutral MgGa0 acceptors. The resulting free hole concentration in quenched samples is very low (109 – 1012 cm-3) due to deep energy level of these Mg acceptors, but this type converted Ga2O3 material can create a significant built-in field in a p-n junction with an adjoining n-type material. Additionally, the electron concentration is greatly suppressed in such acceptor-doped Ga2O3, which could enable the use as a current blocking layer to fabricate normally-off (enhancement-mode) vertical Ga2O3 based metal-oxide-semiconductor field effect transistors (MOSFETs), and as a guard ring for edge termination in MOSFETs and Schottky barrier diodes (SBDs) with increased breakdown voltage.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,M↗
DOE OSTI2010

Room temperature ferromagnetism in Mn, Ni and Co ions doped Cu{sub 2}O nanorods

Here we report the synthesis and characterization of Cu{sub 2}O nanorods doped with Mn, Ni and Co transition metal ions and the study of their magnetic properties. Synthesis of the nanorods was carried out by the modified polyol method. Powder X-ray diffraction patterns clearly showed them to be polycrystalline single phase material. They exhibited ferromagnetic behavior at room temperature, however no such behavior was observed for the reference undoped sample, which indicated that unintentionally introduced magnetic impurities were not responsible for the observed phenomenon. Ferromagnetic behavior was found to be dependent on the dopant concentration and increased consistently with its increment in the material. The total magnetic moments contribution was calculated for the dopant concentration and was found to be insignificant to account for the observed ferromagnetism, therefore it was suggested that ferromagnetism could have conjured up from the induced magnetic moment in the defects created as cation vacancies in the material. The presence of the defects was supported by the room temperature photoluminescence study which showed that intensity of the peaks was dependent on the dopant concentration and increased consistently with it. There was strong correlation between the magnitude of the photoluminescence peak and the observed ferromagnetic property in the doped samples. -- Graphical Abstract: Room temperature ferromagnetism was observed in the Cu{sub 2}O nanorods doped with Mn, Ni and Co ions. The origin seems to be the defects of cation vacancies created by the dopant ions. Display Omitted

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Blue and red up-conversion light emission in TM-doped A 2 B 2 O 7 oxides

The crystal structure and light emission property of Yb/Tm doped gadolinium titanate and gadolinium zirconate with chemical composition of A 2 B 2 O 7 were studied by x-ray diffraction (XRD) and optical spectroscopy measurements, respectively. XRD results suggest that the rare earth titanates have an ordered pyrochlore structure and a defect-fluorite structure for the zirconates. Photoluminescence activated with 1064 nm infrared laser light shows different light emission behaviors for the titanate and zirconate samples, which is related to the different site occupancy of Tm 3+ in the lattice of the samples. Only a weak near-infrared (NIR) (~800 nm) light emission was observed in the titanate samples while a strong blue and red up-conversion emission was detected in the Tm 3+ -doped zirconate samples. As a result, the strong blue and red emission is due to the 7-fold coordinated Tm 3+ in the structure.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Study of critical defects in ablative heat shield systems for the space shuttle

Results are presented from an investigation to determine the effects of fabrication-induced defects on the performance of an ablative heat shield material in a simulated space shuttle reentry environment. Nondestructive methods for detecting the defects were investigated. The material considered is a fiber-filled, honeycomb-reinforced, low-density elastomer. Results were obtained for density variations, voids, fiber bundles, crushed honeycomb, undercut honeycomb, unbonded areas, face sheet delaminations, and cure variations. The data indicate that, within reasonable tolerances, the fabrication defects investigated are not critical in terms of reentry performance of the heat shield.

Thompson, R. L.↗
DOE OSTI2020

Native defects in antiferromagnetic topological insulator MnBi 2 Te 4

Using scanning tunneling microscopy and spectroscopy, in this study we visualized the native defects in antiferromagnetic topological insulator MnBi 2 Te 4 . Two native defects, Mn Bi and Bi Te antisites, can be well resolved in the topographic images. Mn Bi tend to suppress the density of states at the conduction band edge. Spectroscopy imaging reveals a localized peaklike local density of state at ~ 80 meV below the Fermi energy. A careful inspection of topographic and spectroscopic images, combined with density functional theory calculation, suggests this results from Bi Mn antisites at Mn sites. The random distribution of Mn Bi and Bi Mn antisites results in spatial fluctuation of local density of states near the Fermi level in MnBi 2 Te 4 .

36 MATERIALS SCIENCE↗
DOE OSTI2026

Defect engineering in nickel via electrodeposition following low temperature annealing

Electrodeposited nickel coatings are characterized by high densities of crystalline defects including dislocations, growth twins, and hydrogen bubbles/voids, arising from the non-equilibrium nature of deposition. While these metastable features influence as-deposited properties, their evolution under low temperature annealing remains unexplored. Here, in this study, we demonstrate that low temperature annealing (200 °C) induces significant microstructural rearrangement without grain growth, enabling defect engineering through thermally assisted dislocation motion and twin boundary migration. Notably, we observe faceted twin boundaries and dislocation organization into extended networks, which have been rarely reported under such annealing conditions. These transformations are attributed to hydrogen-assisted defect mobility, facilitated by the release or redistribution of hydrogen trapped during deposition. These structural transformations correlate with a significant enhancement in mechanical properties, including a twofold increase in yield strength and improved ductility. Our findings highlight the role of trapped hydrogen in mediating low-temperature defect mobility and twin boundary evolution, offering a unique pathway for microstructural tuning of metallic coatings through controlled annealing.

36 - MATERIALS SCIENCE↗
DOE OSTI2012

Atomistic study of grain boundary sink strength under prolonged electron irradiation

Grain boundaries (GBs) are sinks and sources of point defects, which are produced in large number under radiation damage. As grain size decreases, many of the point defects sink into GBs. It is unknown whether GBs will saturate as sinks of point defects, particularly when grain size is at the nanoscale. Using a combination of molecular dynamics (MD) simulations and rate theory for BCC Mo, the authors show that large-angle GBs do not saturate as sinks of point defects. The MD simulations serve to provide direct measurement of defect evolution, and the rate theory serves to test whether grain boundary sink strength is a constant and to extend the MD results to realistic defect production rates.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Engine environmental effects on composite behavior

A series of programs were conducted to investigate and develop the application of composite materials to turbojet engines. A significant part of that effort was directed to establishing the impact resistance and defect growth chracteristics of composite materials over the wide range of environmental conditions found in commercial turbojet engine operations. Both analytical and empirical efforts were involved. The experimental programs and the analytical methodology development as well as an evaluation program for the use of composite materials as fan exit guide vanes are summarized.

Chamis, C. C.↗
DOE OSTI2026

Effect of directed energy deposition process parameter on build quality of tantalum

Tantalum is a refractory metal used in a variety of harsh environment applications. Additive manufacturing of tantalum is limited based on its high melting point and affinity for oxygen. Directed Energy Deposition is an additive manufacturing technique with rapid deposition time and compositional flexibility within builds. Additively manufactured tantalum is susceptible to a variety of material and process-based defects. Various lack-of-fusion defects were identified resulting from excessive powder feed rates or insufficient laser power. Oxygen impurities in some samples caused cracking and increased material hardness. Precipitates were identified in the highly oxidized samples which were printed immediately after the build chamber was opened. High-density, low-defect parts were successfully produced. The effects of scan speed, laser power, and powder feed rate on density and defects were analyzed. A processing window was identified for producing high-quality parts which requires adequately high laser power and lower powder feed rate.

DED↗
DOE OSTI2012

Structure-composition-luminescence correlations in Sr{sub 2.5-3x/2}Ba{sub 0.5}Sm{sub x}Al{sub 1-y}In{sub y}O{sub 4}F (0.001{<=}x, y{<=}0.1) oxyfluorides

Luminescent materials composed of Sr{sub 2.5-3x/2}Ba{sub 0.5}Sm{sub x}Al{sub 1-y}In{sub y}O{sub 4}F (0.001{<=}x, y{<=}0.1) were prepared by the solid-state reaction method. After the replacement of Sr{sup 2+} and Al{sup 3+} ions by Sm{sup 3+} and In{sup 3+} ions in Sr{sub 2.5}Ba{sub 0.5}AlO{sub 4}F host structure, a novel charge-transfer band centered around 304 nm shifted from 240 nm is monitored; moreover, sharp and well-resolved emission peaks in the {sup 4}G{sub 5/2}{yields}{sup 6}H{sub J} transitions of the Sm{sup 3+} activator are observed. The diverse excitation and emission photoluminescence spectra of Sr{sub 2.5-3x/2}Ba{sub 0.5}Sm{sub x}Al{sub 1-y}In{sub y}O{sub 4}-{alpha}F1-{delta} (0.001{<=}x, y{<=}0.1) phosphors originated by the charge-transfer of the host to the Sm{sup 3+} activator, the f-f transitions in the Sm{sup 3+} ions, and the defect-induced self-activation are also introduced. - Graphical abstract: After the replacement of Sr{sup 2+} and Al{sup 3+} ions by Sm{sup 3+} and In{sup 3+} ions in Sr{sub 2.5}Ba{sub 0.5}AlO{sub 4}F host structure, a novel charge-transfer band centered around 304 nm shifted from 240 nm is monitored; moreover, sharp and well-resolved emission peaks in the {sup 4}G{sub 5/2}{yields}{sup 6}H{sub J} transitions of the Sm{sup 3+} activator are observed (Figure, Left). The diverse excitation and emission photoluminescence spectra of Sr{sub 2.5-3x/2}Ba{sub 0.5}Sm{sub x}Al{sub 1-y}In{sub y}O{sub 4}-{alpha}F1-{delta} (0.001{<=}x, y{<=}0.1) phosphors originated by the charge-transfer of the host to the Sm{sup 3+} activator, the f-f transitions in the Sm{sup 3+} ions, and the defect-induced self-activation are also introduced. Highlights: Black-Right-Pointing-Pointer Strong and well-resolved emitting peaks are monitored in Sm{sup 3+}-doped oxyfluoride phosphors. Black-Right-Pointing-Pointer Diverse excitation and emission spectra of the oxyfluoride phosphors originated from Sm{sup 3+} activator and the defect-induced self-activation were clearly monitored. Black-Right-Pointing-Pointer Oxyfluoride phosphors could be quite effective to prepare white-emitting light for (near)-UV LED applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Resolving electrochemically triggered topological defect dynamics and structural degradation in layered oxides

Understanding topological defects-controlled structural degradation of layered oxides—a key cathode material for high-performance lithium-ion batteries—plays a critical role in developing next-generation cathode materials. Here, by constructing a nanobattery in an electron microscope enabling atomic-scale monitoring of electrochemcial reactions, we captured the electrochemically driven atomistic dynamics and evolution of dislocations—a most important topological defect in material. We deciphered how dislocations nucleate, move, and annihilate within layered cathodes at the atomic scale. Specifically, we found two types of dislocation configurations, i.e., single dislocations and dislocation dipoles. Both pure dislocation glide/climb and mixed motions were captured, and the dislocation glide and climb velocities were first experimentally measured. Moreover, dislocation activity-mediated structural degradation such as crack nucleation, phase transformation, and lattice reorientation was unraveled. Our work provides deep insights into the atomistic dynamics of electrochemically driven dislocation activities in layered oxides.

Wang, Chunyang (ORCID:0000000184613952)↗
DOE OSTI2025

Impact of Halogen Groups on the Properties of PEA–Based 2D Pb–Sn Halide Perovskites

Tuning broad emission in 2D Pb–Sn halide perovskites (HPs) is essential for advancing optoelectronic applications, particularly for color-tunable and white-light-emitting devices. This broad emission is linked to structural factors, such as defects and phase segregation of the Pb component within the Pb–Sn system, which are strongly influenced by the molecular structure and chemical properties of spacer cations. Atomic tuning of the spacers via halogenation opens up a new way to fine-tune the molecular properties, enabling further augmentations of HP functionalities. Nevertheless, the distinct broad emission's sensitivity to spacer chemistry remains underexplored. Here, halogenation's influence is systematically investigated on 2D HP emission characteristics using a high-throughput workflow. These findings reveal that the F-containing phenethylammonium (4F-PEA) spacer narrows the broadband PL, whereas Cl broadens it. Through a correlative study, it is found that 4F-PEA reduces not only the local phase segregation but also the defect levels and microstrains in 2D HPs. This is likely attributed to the manifestation of less lattice distortion via stronger surface coordination of the dipole-augmented 4F-PEA. Furthermore, these results highlight halogenation as a key factor in modulating phase segregation and defect density in 2D Pb–Sn HPs, offering a promising pathway to tune the emission for enhanced optoelectronic performance.

2D Pb-Sn halide perovskites↗
DOE OSTI2014

Universal Design Principles for Cascade Heterojunction Solar Cells with High Fill Factors and Internal Quantum Efficiencies Approaching 100%

Cascade heterojunction (CHJ) organic solar cells have recently emerged as an alternative to conventional bulk heterojunctions and series-connected tandems due to their significant promise for high internal quantum efficiency (IQE) and broad spectral coverage. However, CHJ devices thus far have also exhibited poor fill factor (FF), resulting in minimal enhancements (or even decreases) in power conversion efficiency (PCE) when compared with single heterojunction (SHJ) cells. In this study, the major variables controlling the CHJ maximum power point and FF are determined using a combinatorial approach. By matching the maximum power point voltage (VMPP) of the constituent parallel-connected heterojunctions (subjunctions) and minimizing the injection barriers intrinsic to CHJs, high FF and PCE can be achieved. Optimized CHJ devices are demonstrated with >99% IQE in the interlayer and a 46% increase in PCE compared to a SHJ reference (4.1% versus 2.8%). Devices with a transparent exciton dissociation layer (EDL)/interlayer/acceptor structure are employed, such that each CHJ has absorption efficiency identical to its interlayer/acceptor SHJ counterpart. Using these results, a clear map of performance as a function of material parameters is developed, providing straightforward, universal design rules to guide future engineering of molecules and layer architectures for CHJ organic photovoltaic devices.

36 MATERIALS SCIENCE↗