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At least 55 records · Page 3

Dislocation half-loop control for optimal V-defect density in GaN-based light emitting diodes

V-defects are morphological defects that typically form on threading dislocations during epitaxial growth of $(0001)$-oriented GaN layers. A V-defect is a hexagonal pyramid-shaped depression with six {$10\bar{1}1$}-oriented sidewalls. These semipolar sidewalls have a lower polarization barrier than the polarization barriers present between the polar c-plane quantum wells and quantum barriers and can laterally inject carriers directly into quantum wells in GaN-based light emitting diodes (LEDs). This is especially important, as the high polarization field in c-plane GaN is a significant factor in the high forward voltage of GaN LEDs. The optimal V-defect density for efficient lateral carrier injection in a GaN LED (∼10 9 cm −2 ) is typically an order of magnitude higher than the threading dislocation density of GaN grown on patterned sapphire substrates (∼10 8 cm −2 ). Pure-edge dislocation loops have been known to exist in GaN, and their formation into large V-defects via low-temperature growth with high Si-doping has recently been studied. Here, in this work, we develop a method for pure-edge threading dislocation half-loop formation and density control via disilane flow, growth temperature, and thickness of the half-loop generation layer. We also develop a method of forming the threading dislocation half-loops into V-defects of comparable size to those originating from substrate threading dislocations.

Crystallographic defects

A microstructural signature of the coesite-quartz transformation: New insights from high-pressure experiments and EBSD

Ultra-high pressure (UHP) metamorphism is difficult to identify in continental crust as few petrological barometers are suitable for dominantly felsic lithologies. In such cases, burial to extreme depths is commonly identified through the preservation of coesite, a high-pressure polymorph of SiO 2 that typically forms at depths exceeding ∼ 100 km (i.e., > 2 GPa pressure). Unfortunately, coesite readily transforms to quartz upon exhumation, meaning that UHP terranes may often be overlooked. While some studies have suggested that quartz may inherit an orientation signature indicative of former coesite, both the specific nature of this signature and the conditions favouring its development remain uncertain. Here, to address this problem, we combine electron backscatter diffraction analysis of natural and experimental samples to explore microstructural evolution across the coesite-quartz phase transformation. We demonstrate that neighbouring domains of quartz commonly feature an 84 ± 4° rotation of [c] axes around the pole of a common {m} plane. This orientation relationship is a product of epitaxy, whereby the {$11\bar{2}2$} Japan twin plane in quartz nucleates on the (010) plane in coesite. In supercell simulations, the nucleation of Japan twins can be explained by the energetically favourable alignment of quartz tetrahedra on parental coesite tetrahedra. Through experiments, we demonstrate that this signature emerges over a broad range of conditions, regardless of the availability of nucleation sites (e.g., grain boundaries) or the density of crystal lattice defects (e.g., dislocations). Overall, our work provides a quantitative and unambiguous tool for identifying UHP terranes from quartz in isolation.

Coesite

Complexity of segregation behavior at localized deformation sites formed while in service in a 316 stainless steel baffle-former bolt

Here, post-irradiation evaluation was performed on a 316 stainless steel baffle former bolt harvested after 40 years of service in a pressurized water reactor. Microstructure analysis revealed the presence of defect-free dislocation channels and strain-induced twins, indicative of loading at a stress level close to yield stress at least once while in service. Primary radiation-induced Ni/Si precipitates were destroyed during channel and twin formation, and secondary, significantly coarser Ni/Si precipitates formed along newly formed Σ3 boundaries during the continued irradiation. Additionally, an elevated phosphorus level was observed inside the strain-induced twin. Complex chemistry inside the strain-induced feature may overlap with dislocation pileups and impact localized corrosion, material long-term performance, and safety.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS

Perovskite/Perovskite Tandem Photoelectrodes for Low-Cost Unassisted Photoelectrochemical Water Splitting

In this project, we aim to address the challenges of achieving efficient and cost-effective unassisted photoelectrochemical water splitting using perovskite/perovskite tandem photoelectrodes. We utilized the following unique approaches to advance our innovation. (1) We developed stable and efficient low-E g (1.2 – 1.4 eV) perovskites as the bottom electrodes. We demonstrated approaches to improve the photovoltaic performance and photothermal stability of low-E g Sn-Pb iodide perovskite solar cells. (2) We developed a low-temperature synthesis route to fabricate wide-E g (>1.8 eV) perovskite top electrodes. By combining theoretical and experimental investigation, we found methods to reduce the formation of defects and dislocations in the wide-E g mixed halide perovskites and suppress halide segregation. (3) We developed a robust metal oxide-based interconnecting layer to integrate two perovskite layers into tandem photoelectrodes. Our monolithically integrated tandem devices feature a high V OC of more than 2 V and a high J SC of more than 15 mA/cm 2 . We showed the new design of the tandem photoelectrodes that is critical to the stable operation of tandem photoelectrodes for unassisted PV/PEC water splitting. (4) We demonstrated a water-impermeable barrier of carbon paste/epoxy/metal foil composite, which can prevent photocorrosion and water ingress of perovskite active layers. This surface protection enabled the operation of perovskite photoelectrodes in water and significantly enhanced the long-term stability of our tandem devices. (5) We conducted standardized PEC characterization in collaboration with NREL and reported accurate determination of solar-to-hydrogen conversion efficiencies of perovskite/perovskite tandem photoelectrodes. At the end of the project, we demonstrated perovskite/perovskite tandem photoelectrodes with STH efficiencies of up to 18% and less than 20% efficiency loss after continuous operation for more than 500 hours in water. Our results demonstrate the potential to develop a low-cost, durable, and efficient water-splitting system that meets the DOE 2026 and 2031 cost targets for hydrogen production.

08 HYDROGEN

Material science and solid state physics studies with positive muon spin precession

The hyperfine field on the muon, B sub hf, at interstitial sites in dilute Fe(Al) alloys was measured for four different concentrations of Al and as a function of temperature by the muon spin rotation method. The magnitude of B sub hf, which is negative, decreases at rates ranging from 0.09 + or - 0.03% per at.% Al at 200 K to an asymptotic limit of 0.35 + or - far above 440 K. This behavior shows that sites near the Al impurity are weakly repulsive to the muon, with an interaction potential of 13 + or - 3 meV. In order to fit the temperature dependence of the hyperfine field, it is necessary to hypothesize the existence of a small concentration of unidentified defects, possibly dislocations, which are attractive to the muon. Although the Al impurity acts as a non-magnetic hole in the Fe lattice, the observed decrease in B sub hf is only 35% of the decrease in the bulk magnetization. It is concluded that B sub hf is determined mainly by the enhanced screening of conduction electrons in Fe and Fe(Al). Since the influence of the Al impurity on the neighboring Fe monents is very small, most of the change in B sub hf is therefore attributed to the increase in conduction electron polarization of the Al impurity.

Stronach, C. E.

Activities of the Solid State Physics Research Institute

Three research programs are reviewed. These programs are muon spin rotation, studies of annealing in gallium arsenide and Hall effect studies in semiconductors. The muon spin rotation work centers around the development of a facility at the Alternating Gradient Synchrotron of BNL. Studies of annealing in GaAs concerns itself with the measurement of depolarization in GaAs. The Hall effect studies of proton damaged semiconductors provide new information on the nature of defects and dislocations in GaAs.

Source record

Microscopy of epitaxially grown beta-SiC on 001-plane silicon

Various defects occurring in epitaxially grown layers of beta-SiC are characterized by TEM, and the mechanisms of growth and defect formation are discussed. In particular, attention is given to the following types of defects: misfit dislocations, interfacial twins, antiphase boundaries, threading dislocations, and wide stacking faults. Details of the experimental procedure are given.

Pirouz, P.

The effect of microgravity on protein crystal growth

Based on the results of microgravity crystallization experiments using the protein canavalin aboard four separate U.S. Space Shuttle missions, visual observations and diffraction data are presented that support the contention that protein crystals of improved quality can be obtained in a microgravity environment. With canavalin, no significant increase in resolution was noted, but an overall improvement in diffraction quality, as judged by statistical analyses of the data, was clear. This improvement in quality may be due primarily to the elimination of defects and dislocations rather than an overall enhancement of order. The mechanism for this improvement may be microgravity-stabilized depletion zones that develop around growing crystals that establish and maintain optimal growth conditions more rapidly following nucleation. Such zones would be destroyed by convective flow effects in earth's gravity.

Mcpherson, Alexander

Creep Resistance of ZrO2 Ceramic Improved by the Addition of a Small Amount of Er2O3

Zirconia (ZrO2) has great technological importance in structural, electrical, and chemical applications. It is the crucial component for state-of-the art thermal barrier coatings and an enabling component as a solid electrolyte for solid-oxide fuel cell systems. Pure ZrO2 is of limited use for industrial applications because of the phase transformations that occur. Upon the addition of stabilizers, cubic (c-ZrO2) and tetragonal (t-ZrO2) forms can be preserved. It is the stabilized and partially stabilized forms of zirconia that function as thermal barrier coatings, solid electrolytes, and oxygen sensors and that have numerous applications in the electrochemical industry. The cubic form of ZrO2 is typically stabilized through Y2O3 additions. However, Y2O3-stabilized zirconia is susceptible to deformation at high temperatures (greater than 900 C) because of the large number of slip systems and the high oxygen diffusion rates, which result in high creep rates at high temperatures. Successful use of ZrO2 at high temperatures requires that new dopant additives be found that will retain or enhance the desirable properties of cubic ZrO2 and yet produce a material with lower creep rates. At the NASA Glenn Research Center, erbium oxide (Er2O3) was identified as a promising dopant for improving the creep resistance of. ZrO2. The selection of Er2O3 was based on the strong interactions of point defects and dislocations. Single crystals of 5 mol% Er2O3- doped ZrO2 rods (4 mm in diameter) and monofilaments (200 to 300 mm in diameter and 30 cm long) were grown using the laser-heated float zone technique, and their creep behavior was measured as a function of temperature. The addition of 5 mol% Er2O3 to single-crystal ZrO2 improved its creep resistance at high temperatures by 2 to 3 orders of magnitude over state-of-the-art Y2O3-doped crystals. Detailed microstructural characterization of ZrO2-Er2O3 single crystals has identified new mechanisms for improving the creep resistance of this class of materials. Adding Er2O3 to ZrO2 results in microstructure of stable and metastable tetragonal precipitates that with thermal treatment evolve to a tweed structure of nanosize tetragonal lamellae. The superior high-temperature creep resistance of Er2O3-doped ZrO2 is attributed to nanoscale precipitation hardening. Doping with Er2O3 will significantly increase the upper-use temperature limit of ZrO2. Potential applications include using Er2O3-doped ZrO2 as a high-temperature fiber for structural applications and adding Er2O3 to reduce the sintering rates of ZrO2 thermal barrier coatings. This work was conducted at Dpto. de F sica de la Materia Condensada, Universidad de Sevilla, Spain, and at NASA Glenn.

Martinez-Fernandez, Julian

Nonlinear ultrasonic scanning to detect material defects

A method and system are provided to detect defects in a material. Waves of known frequency(ies) are mixed at an interaction zone in the material. As a result, at least one of a difference wave and a sum wave are generated in the interaction zone. The difference wave occurs at a difference frequency and the sum wave occurs at a sum frequency. The amplitude of at least one nonlinear signal based on the sum and/or difference waves is then measured. The nonlinear signal is defined as the amplitude of one of the difference wave and sum wave relative to the product of the amplitude of the surface waves. The amplitude of the nonlinear signal is an indication of defects (e.g., dislocation dipole density) in the interaction zone.

Yost, William T.

Lattice-Matched Semiconductor Layers on Single Crystalline Sapphire Substrate

SiGe is an important semiconductor alloy for high-speed field effect transistors (FETs), high-temperature thermoelectric devices, photovoltaic solar cells, and photon detectors. The growth of SiGe layer is difficult because SiGe alloys have different lattice constants from those of the common Si wafers, which leads to a high density of defects, including dislocations, micro-twins, cracks, and delaminations. This innovation utilizes newly developed rhombohedral epitaxy of cubic semiconductors on trigonal substrates in order to solve the lattice mismatch problem of SiGe by using trigonal single crystals like sapphire (Al2O3) as substrate to give a unique growth-orientation to the SiGe layer, which is automatically controlled at the interface upon sapphire (0001). This technology is different from previous silicon on insulator (SOI) or SGOI (SiGe on insulator) technologies that use amorphous SiO2 as the growth plane. A cubic semiconductor crystal is a special case of a rhombohedron with the inter-planar angle, alpha = 90 deg. With a mathematical transformation, all rhombohedrons can be described by trigonal crystal lattice structures. Therefore, all cubic lattice constants and crystal planes (hkl) s can be transformed into those of trigonal crystal parameters. These unique alignments enable a new opportunity of perfect lattice matching conditions, which can eliminate misfit dislocations. Previously, these atomic alignments were thought to be impossible or very difficult. With the invention of a new x-ray diffraction measurement method here, growth of cubic semiconductors on trigonal crystals became possible. This epitaxy and lattice-matching condition can be applied not only to SiGe (111)/sapphire (0001) substrate relations, but also to other crystal structures and other materials, including similar crystal structures which have pointgroup rotational symmetries by 120 because the cubic (111) direction has 120 rotational symmetry. The use of slightly miscut (less than plus or minus 10 deg.) sapphire (0001) substrate can be used to improve epitaxial relationships better by providing attractive atomic steps in the epitaxial process.

Choi, Sang

A new self-adaptive reconstruction method to identify defects through Wigner–Seitz approach

A new self-adaptive reconstruction method based on local atomic structure at any given molecular dynamics (MD) step has been developed in this article. The method can be used in Wigner–Seitz defect analysis approach to correctly and efficiently explore the information of both point defects and complex defect clusters (e.g. dislocation loops and voids) formed after a displacement cascade where the cascade interacts with grain boundaries and/or dislocations. The algorithm and validation are provided in detail. Results for identification of radiation defects during and after cascades interacting with a dislocation network show that the new method can well recognize all simple and complex defects and defect clusters. Thus, this new method provides a totally new way to explore the density and size of radiation defects at atomic scale after complex MD evolution processes, providing correct information to understand and predict radiation damage in materials through atomic simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS

Demystify radiation-enhanced hydrogen isotope diffusion in Fe-Ni-Cr austenitic stainless steels

Understanding and containing hydrogen isotope diffusion is crucial for many nuclear applications. In situ experiments have consistently shown that radiation significantly enhances isotope diffusion in austenitic stainless steels. Despite extensive research, the mechanism behind this phenomenon remains elusive, as most radiation-induced defects (e.g., vacancies, dislocations, and grain boundaries) typically trap hydrogen, thereby slowing diffusion. While grain boundaries may increase in-plane diffusivity and interstitials may enhance diffusion due to material swelling, these effects are relatively minor. Utilizing an Fe-Ni-Cr-H interatomic potential for stainless steels, we conducted extensive molecular dynamics simulations to investigate the origins of radiation-enhanced diffusion. Here, our findings reveal that when a system is resolidified, mimicking defects created by radiation displacements, the resulting structure contains a mixture of phases, boundaries, and dislocation networks. This defective structure significantly increases hydrogen diffusivity, enhancing it by approximately 1.7 times at 900 K. These results suggest that the complex defect structures formed during radiation displacements are the primary drivers of the observed diffusion enhancement, providing valuable insights into the mechanisms underlying radiation-enhanced diffusion in nuclear materials.

36 MATERIALS SCIENCE

Quantifying the dislocation content of atomically resolved grain boundary line defects using the Nye tensor

The Nye tensor, which quantifies the density of Burgers vector for a given dislocation line direction, can be effectively used to characterize dislocation content in bulk crystals from atomic-resolution transmission electron microscopy images. The Nye tensor can be calculated from these images, in part because the reference state is simply defined by the lattice of the perfect crystal. The application of the Nye tensor to interfacial line defects, for which the natural reference state is the dichromatic pattern of the two grains in their reference orientation, poses additional challenges. In this work, we present a method that employs the Nye tensor to characterize the edge dislocation content of line defects at grain boundaries from atomic-resolution images. This approach enables us to rapidly characterize all edge dislocation content along a grain boundary. Additionally, the Nye tensor provides information about line defect core structure. Finally, we demonstrate this method on two exemplar defects: a twin boundary disconnection and a facet junction in face-centered cubic Au.

Crystallographic defects

Observation of defects in mercury cadmium telluride crystals grown by chemical vapor transport

A mixture of nitric and hydrochloric acids was found to yield etch pits on mercury cadmium telluride crystals grown by chemical vapor transport using iodine or mercuric iodide as the transport agent. Two types of pits were observed by optical microscopy: triangular pyramidal and round saucer shaped pits. Transmission electron microscopy confirmed that two types of defects were present: dislocations and second phase occlusions. The present study suggests that the defects are near the crystal surface and therefore will probably not significantly affect the electrical characteristics.

Irene, E. A.

Hydrogen Passivation of Interstitial Zn Defects in Heteroepitaxial InP Cell Structures and Influence on Device Characteristics

Hydrogen passivation of heteroepitaxial InP solar cells is of recent interest for deactivation of dislocations and other defects caused by the cell/substrate lattice mismatch that currently limit the photovoltaic performance of these devices. In this paper we present strong evidence that, in addition to direct hydrogen-dislocation interactions, hydrogen forms complexes with the high concentration of interstitial Zn defects present within the p(+) Zn-doped emitter of MOCVD-grown heteroepitaxial InP devices, resulting in a dramatic increase of the forward bias turn-on voltage by as much as 280 mV, from ~680 mV to ~960 mV. This shift is reproducible and thermally reversible and no such effect is observed for either n(+)p structures or homoepitaxial p(+)n structures grown under identical conditions. A combination of photoluminescence (PL), electrochemical C-V dopant profiling, SIMS and I-V measurements were performed on a set of samples having undergone a matrix of hydrogenation and post-hydrogenation annealing conditions to investigate the source of this voltage enhancement and confirm the expected role of interstitial Zn and hydrogen. A precise correlation between all measurements is demonstrated which indicates that Zn interstitials within the p(+) emitter and their interaction with hydrogen are indeed responsible for this device behavior.

Ringel, S. A.

Realignment and suppression of charge density waves in the rare-earth tritellurides 𝑅⁢Te 3 (𝑅 = La, Gd, Er)

The rare-earth tritellurides have a rich phase diagram that includes charge density waves (CDWs), superconductivity, and magnetic order, offering a platform to study the interplay between these phases on a square-net system. Prior studies have shown that defects can affect the CDW characteristics in these materials, yet coupling between the CDW order and the underlying microstructure has not been studied at the nanoscale. Here we use scanning transmission electron microscopy at cryogenic temperatures to directly visualize the effects of defects on the CDW order and provide a spatially resolved microscopic correlation between the CDW transition and structural defects. Here, we show that in the presence of extended defects, such as dislocations and stacking faults, the weak orthorhombicity of the rare-earth tritellurides is lost and the material becomes pseudotetragonal. Since the orthorhombicity acts as a symmetry breaking field for the CDW transitions in rare-earth tritellurides, the presence of these extended defects modulates the energetics of the CDWs and suppresses the ground-state CDW phase at low temperature.

Charge density waves