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NASA NTRS1999

In-Situ Optical Determination of Thermomechanical Properties of ZnSe and ZnTe Crystals

At temperatures above 1/2 T(sub m), the generation and movement of dislocations may result due to the load created by the weight of the crystal itself The deformation may be expected to increase the line defect density and may result in generation of low angle grain boundaries, especially in the regions of the crystal attached to the ampule. It has often been suspected that elimination of this effect in space can improve crystallinity of crystals grown under microgravity conditions, however, a direct experimental proof of such relation is still missing. In this work we have designed and built a system of in-situ optical detection and measurement of the mechanical deformations of a crystal wafer under its own weight, and studied the deformation effects as a function of temperature. The results of the measurements for ZnSe and ZnTe crystal wafers will be presented.

Burger, A.↗

DOE OSTI2025

Dynamical Scaling Reveals Topological Defects and Anomalous Evolution of a Photoinduced Phase Transition

Nonequilibrium states of quantum materials can exhibit exotic properties and enable unprecedented functionality and applications. These transient states are inherently inhomogeneous, characterized by the formation of topologically protected structures, requiring nanometer spatial resolution on femtosecond timescales to resolve their evolution. Using ultrafast total x-ray scattering at a free electron laser and a sophisticated scaling analysis, we gain unique access to the dynamics on the relevant mesoscopic length scales. Our results provide direct evidence that ultrafast excitation of LaTe 3 leads to formation of topological vortex strings of the charge density wave. These dislocations of the charge density wave exhibit anomalous, subdiffusive dynamics, slowing the equilibration process, providing rare insight into the nonequilibrium mesoscopic response in a quantum material. Our findings establish a general framework to investigate properties of topological defects, which are expected to be ubiquitous in nonequilibrium phase transitions and may arrest equilibration and enhance competing orders.

Orenstein, Gal [SLAC National Accelerator Laborato↗

NASA NTRS1999

Electrical Impact of SiC Structural Crystal Defects on High Electric Field Devices (Invited)

As illustrated by the invited paper at this conference and other works, SiC wafers and epilayers contain a variety of crystallographic imperfections, including micropipes, closed-core screw dislocations, grain boundaries, basal plane dislocations, heteropolytypic inclusions, and surfaces that are often damaged and contain atomically rough features like step bunching and growth pits or hillocks. Present understanding of the operational impact of various crystal imperfections on SiC electrical devices is reviewed, with an emphasis placed on high-field SiC power devices and circuits.

Neudeck, Philip G.↗

NASA NTRS2009

Influence of Containment on Defects in GeSi Crystals

Crystals grown without being in contact with a container have superior quality to otherwise similar crystals grown in direct contact with a container, especially with respect to impurity incorporation, formation of dislocations, and residual stress in crystals. "Detached" or "dewetted" Bridgman growth is similar to regular Bridgman growth in that most of the melt is in contact with the crucible wall, but the crystal is separated from the wall by a small gap, typically of the order of 10(exp -5) m. A small meniscus bridges the gap between the top of the crystal and the wall. Key parameters involved in achieving detached growth are the contact angle between the melt and crucible and the pressure differential across the meniscus. Sessile drop measurements were used to determine the wetting angles of Ge(sub 1-x)Si(sub x) melts on a variety of substrates and found that the highest wetting angles were achieved with pyrolitic boron nitride (pBN). GeSi crystals have been repeatedly grown detached in pBN crucibles but only occasionally in crucibles with lower wetting angles. Experiments have been conducted to assess the effect of pressure differential across the meniscus in sealed crucibles. This was done by adjusting the temperature profile after partial melting of the starting material. In a separate set of experiments, the pressure was controlled by connecting the volume below the meniscus to a regulated gas supply. The experiments were in agreement with calculations which predicted that stable detachment will only occur in crucibles with a low wetting angle over a relatively narrow range of pressure differential. Detached-grown crystals exhibited superior structural quality as evidenced by measurements of etch pit density, synchrotron white beam X-ray topography and double axis X-ray diffraction.

Volz, M. P.↗

DOE OSTI2024

Uncovering the three-dimensional structure of upconverting core–shell nanoparticles with multislice electron ptychography

In photon upconverting core–shell nanoparticles, structure strongly dictates performance. Typical imaging in scanning transmission electron microscopy has sufficient resolution to probe the atomic structure of these nanoparticles, but contrast, dose, and projection limitations make conventional methods insufficient for fully characterizing these structures. Phase retrieval techniques provide a promising alternative imaging mode, and, in particular, multislice electron ptychography can recover depth-dependent information. Here, we study beam-sensitive photon upconverting core–shell nanoparticles with a multislice ptychography approach using a low electron dose to avoid damage. Large strain fields arise in these heterostructures due to the mismatch in lattice parameter between the core and the shell. We reconstruct both a nanoparticle that appears defect-free and one that has a large break in the side and map the distribution of strain in 3D by computing distortion fields from high-resolution potential images of each slice. In the defect-free nanoparticle, we observe twisting of the shell, while in the broken nanoparticle, we measure the 3D position of the crack, the core, and dislocations. These results highlight the advantage of multislice electron ptychography to recover 3D information from a single scan, even under strict electron dose requirements from beam-sensitive samples.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Status Report on Design of In-situ Thermomechanical Testing at LANSCE

Nuclear fuel encounters severe thermomechanical environments in which its mechanical response is determined by its microstructure, temperature and stress level histories. Simulating the response of such microstructures is crucial for predicting both performance and transient fuel mechanical responses and experimental verification of such predictions is therefore of great interest. While most of the deformation in a nuclear fuel rod occurs in the cladding, deformation of the fuel itself is still of interest with deformation mechanisms at operating temperature and above including creep, swelling, cracking as well as pellet-clad interaction. Characterization of these properties and understanding of the underlying deformation phenomena at operating or excursion temperatures is therefore of great importance for development and ultimately licensing of improved and novel nuclear fuel forms. Diffraction techniques offer unique insight on the atomistic (e.g. crystal structure) and microstructure (e.g. phase transformations, texture, defects) length scales and have a long history of providing unique data to inform relevant deformation models that enable the required predictive capabilities. For example, dislocations lead to diffraction peak broadening that can be characterized to estimate the dislocation density and study the role of dislocations on the deformation while measuring lattice strains allows to studie load sharing in two phase materials. In this report the requirements for a sample environment for high temperature deformation of nuclear fuels are defined. The HIPPO neutron time-of-flight diffractometer at LANSCE will host this sample environment and is also described. This instrument covers diffraction angles from 140° to 40° and is also equipped with an event-mode neutron imaging detector system, enabling energy-resolved neutron imaging in parallel with the diffraction that could measure sample temperature from Doppler broadening of neutron absorption resonances or measure pore densities from changes in the attenuation. Designs of devices to characterize thermomechanical properties of nuclear fuel without diffraction are also considered to guide the design. While this report is focused on applications for nuclear fuels, the device can also characterize cladding, moderator or structural materials and therefore contribute to other fields of research and development for advanced reactors. The temperatures planned to be reached are above 2000℃, thus enabling characterization of LWR reactor fuels under accident scenarios but also reaching temperatures of fuels developed for nuclear thermal propulsion and providing opportunities to characterize those. In conjunction with the energy-resolved neutron imaging detector, this setup would allow to measure neutron cross-sections at high temperatures, filling a gap towards development of reactors operating at high temperatures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1976

Computer simulation of screw dislocation in aluminum

The atomic structure in a 110 screw dislocation core for aluminum is obtained by computer simulation. The lattice statics technique is employed since it entails no artificially imposed elastic boundary around the defect. The interatomic potential has no adjustable parameters and was derived from pseudopotential theory. The resulting atomic displacements were allowed to relax in all three dimensions.

Esterling, D. M.↗

DOE OSTI2024

InP- and GaAs-Based 0.6 eV GaInAs Devices for Thermophotovoltaics and Laser Power Conversion

Emerging applications such as thermal energy grid storage, waste heat recovery and portable power generation require efficient thermophotovoltaic (TPV) converters tuned to temperatures near 1000 Degrees Celsius or below. Metamorphic GaInAs with larger lattice constants than InP present a promising option for these needs. The ability to grow these devices on GaAs substrates instead of more expensive InP would enhance the scalability of these devices. In this talk, we present inverted metamorphic Ga0.3In0.7As photovoltaic converters with sub-0.60 eV bandgaps grown on InP and GaAs substrates. These devices are realized using InAsP or GaInP/InAsP compositionally graded buffers which exhibit threading dislocation densities of 1.3 +/- 0.6 x 106 cm-2 and 8.9 +/- 1.7 x 106 cm-2 on InP and GaAs, respectively. Despite this difference in defect density, the devices generate similar open-circuit voltages of 0.386 V and 0.383 V, respectively, under irradiance producing a short-circuit current density of -10 A/cm2, with bandgap-voltage offsets of 0.20 and 0.21 V. We estimate their thermophotovoltaic efficiency using these measurements coupled with broadband reflectance measurments. The InP-based cell is estimated to yield 1.09 W/cm2 at 1100 Degrees Celsius vs. 0.92 W/cm2 for the GaAs-based cell, with TPV efficiencies of 16.8 vs. 9.2%. Both devices are limited by sub-bandgap absorption, which we assess largely occurs in the graded buffers. We estimate that the 1100 Degrees Celsius thermophotovoltaic efficiencies would increase to 24.0% and 20.7% in structures with the graded buffer removed, if previously demonstrated reflectance is achieved. These devices also have application as laser power converters in the 2.0-2.3 um atmospheric window. We estimate efficiencies of 36.8% and 32.5% under 2.0 um monochromatic irradiance of 1.86 W/cm2 and 2.81 W/cm2, respectively.

ENGINEERING,MATERIALS SCIENCE,SOLAR ENERGY↗

NASA NTRS1980

Quantitative analysis of defects in silicon. Silicon sheet growth development for the large are silicon sheet task of the low-cost solar array project

One hundred and seventy four silicon sheet samples were analyzed for twin boundary density, dislocation pit density, and grain boundary length. Procedures were developed for the quantitative analysis of the twin boundary and dislocation pit densities using a QTM-720 Quantitative Image Analyzing system. The QTM-720 system was upgraded with the addition of a PDP 11/03 mini-computer with dual floppy disc drive, a digital equipment writer high speed printer, and a field-image feature interface module. Three versions of a computer program that controls the data acquisition and analysis on the QTM-720 were written. Procedures for the chemical polishing and etching were also developed.

Natesh, R.↗

NASA NTRS2012

Reduction of Defects in Germanium-Silicon

Volz, M. P.↗

DOE OSTI2024

Aluminum relaxation as the source of excess low energy events in low threshold calorimeters

A previously unexplained background called the Low Energy Excess has negatively impacted the reach of a variety of low threshold calorimeters including light dark matter direct detection and coherent elastic neutrino-nucleus scattering experiments. The relaxation of stressed aluminum films as mediated by the motion of dislocations may account for these observations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Heterogeneous fatigue damage in a nickel-based single-crystal superalloy unraveled using correlative 3D X-ray technology

Nickel-based single-crystal (Ni-SX) superalloys under cyclic stress are susceptible to cracking at stress-concentration sites, eventually leading to low-cycle fatigue (LCF) failure. LCF cracks typically originate from intrinsic defects (e.g., voids and carbides) within solidified dendrites. However, systematic quantitative experimental analyses of defect-mediated local damage remain limited. To thoroughly understand the microscopic origins and evolution of LCF damage, correlated 3D mapping of dendrites across various regions is essential. Here, in this study, macroscale micro-computed tomography (μ-CT) was initially used to capture internal interdendritic secondary cracks within bulk DD413 superalloy after LCF testing at 760 °C. Subsequently, a multimodal methodology combining synchrotron 3D microdiffraction (3D-μXRD), high-resolution μ-CT, and electron microscopy was established. This approach allowed precise localization of internal damage zones near interdendritic secondary cracks and detailed mapping of the 3D correlated distributions of dendrites, defects, and residual stress/strain fields within these zones at submicron spatial resolution. Finally, the same approach was applied to specimens subjected to interrupted loading at approximately 40 % of the fatigue life to uncover the early damage states of dendrites. The dendrite cores (DCs) and interdendritic regions (IDs) exhibit microscale heterogeneous mechanical responses: nearly defect-free DCs accumulate local irreversible slip along specific slip systems to generate slip bands, while the IDs containing various defects accommodate local microplasticity through the activation of multiple slip systems around these defects. The local tensile stress near defects in the IDs exceeds that in the DC slip band regions by more than threefold, leading to the generation of local damage zones within the IDs. Chain-like defect distributions facilitate the interconnection of these local zones into a continuous damage region, further elevating the overall tensile stress in the IDs. Additionally, geometrically necessary dislocations alone are insufficient as indicators of LCF damage; both the internal stress state and its magnitude must be considered. These experimental results provide critical data and insights for the development of multi-physics fatigue models.

Localized deformation↗

NASA NTRS1987

TEM investigation of beta-SiC grown epitaxially on Si substrate by CVD

A transmission electron microscopy study is being conducted on the microstructure of beta-SiC films grown epitaxially on 001-plane silicon by chemical vapor deposition. Observations have been made in plain view and in cross-section. A high density of stacking faults has been found in the bulk of the epilayer which are bounded by partials of the Shockley type with Burgers vectors 1/6 211-line. Cross-sectional high resolution electron microscopy of the interface has shown it to be semicoherent with misfit dislocations to accommodate the lattice parameter difference between the substrate and the epilayer. In addition to misfit dislocations, a high density of twins and some stacking faults are present in the SiC near the interface. Mechanisms for the nucleation and growth of these defects are discussed.

Chorey, C. M.↗

DOE OSTI2026

Defect formation and transmutation behaviors in irradiated tungsten under thermal-neutron shielded and mixed spectrum conditions

Here, this study investigates the microstructural evolution of pure tungsten irradiated under thermal-neutron shielded and mixed spectrum conditions in the High Flux Isotope Reactor (HFIR). Four samples were irradiated at temperatures from 570 °C to 1130 °C up to 0.73 dpa. Neutron spectrum significantly influenced the accumulation of transmutation products, with Re+Os content estimated at ∼0.3–0.6% under thermal-neutron shielded conditions and ∼5.2% under the mixed spectrum condition. Irradiation temperature strongly influences tungsten’s microstructure, with dislocation loops and fine voids forming at lower temperatures and only larger voids and Re/Os segregation observed at higher temperature. Under thermal-neutron shielded conditions, dislocation loops and voids were observed at 570 °C and 790 °C. At the highest irradiation temperature (1130 °C), dislocation loops were no longer observed, while larger but less dense voids remained. Re and Os segregation to void surfaces was evident at 790 °C and 1130 °C, though no precipitation was observed. In contrast, under the mixed-spectrum condition, both spherical and needle-like Re/Os-rich precipitates were observed, frequently accompanied by large voids. Dislocation loops were not observed, but loop-like contrast within the precipitates suggests they may have nucleated on pre-existing loops. Irradiation-induced hardening was assessed for the shielded samples at 570 °C and 790 °C. Dispersed barrier hardening (DBH) analysis, based on TEM-resolved defects, revealed that voids were the dominant contributors to hardening, consistent with literature results. A schematic model is proposed to describe defect and precipitate evolution in tungsten under fusion-relevant transmutation-to-dpa conditions.

Dislocation loops↗

NASA NTRS1990

Slow plastic deformation of extruded NiAl-10TiB2 particulate composites at 1200 and 1300 K

A dispersion of 1-micron TiB2 particles in the B2 crystal structure NiAl intermetallic can effectively increase its elevated temperature strength, in association with increasing deformation resistance with TiB2 volume fraction. Attention is presently given to alternative densification methods, which may increase the initial as-fabricated dislocation density and lead to enhanced elevated-temperature strength. The 'XD' extrusion method was used to produce NiAl with 10 vol pct TiB2. Although apparent extrusion defects were occasionally found, neither grain-boundary cracking nor particle-matrix separation occurred.

Whittenberger, J. D.↗

DOE OSTI2026

Solutions to Droop and the Green Gap by Novel Carrier Injection

Long-wavelength (green, yellow, red) visible light-emitting diodes (LEDs) have historically been inefficient compared to blue light-emitters in the III-nitrides. This is due to many factors, including poor material quality due to the low growth temperatures required for high Incomposition InGaN quantum wells (QWs), and the polar nature of the III-nitride crystal structure. Spontaneous and piezoelectric polarization in the III-nitrides causes enhanced quantum-confined Stark effect (QCSE), which spatially separates electrons and holes and reduces radiative recombination (ie: light output) from the devices. Polarization in the crystal also induces additional potential barriers that electrons and holes must cross over before entering the QWs where they can recombine to emit light. Both of these polarization effects worsen as emission wavelength increases, making blue III-nitride LEDs are the most efficient and red III-nitride LEDs the least efficient. The focus of this project has been solving the latter polarization-related issue through the implementation of V-defects in long wavelength LEDs. V-defects are morphological defects which are commonly observed in c-plane III-nitrides. They are observed as hexagonal pyramid-shaped depressions on the c-plane surface, with six semipolar sidewalls. They typically form at the apex of threading dislocations (TDs) under conditions of kinetically-limited growth and low growth-temperature. They were initially thought to be detrimental to LED performance and much early work focused on eliminating them entirely from III-nitride devices. However, over the past decade work has emerged that indicate that they can improve LED performance by allowing electrons and holes to bypass the polarization-induced barriers present in the c-plane and directly enter the QWs of an LED. This is due to the semipolar nature of the V-defect sidewall: these sidewalls are thin and lack the polarization-induced barriers which prevent carriers easily moving between layers. V-defects have since been determined to be an efficient avenue by which to inject electrons and holes into the c-plane QWs where they can recombine to emit light. Throughout this project we have explored lateral injection through a variety of methods: simulation (Task 2), epitaxial growth of V-defect and non-V-defect LEDs (Tasks 1, 3, 4, 5, 6), and advanced characterization methods (Task 7). All tasks have been completed. A description of each task completed follows from this section.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Radiation-induced segregation in dilute Fe–Cr: A rate-theory framework for the Cr enrichment–depletion transition at the grain boundary

Radiation-induced segregation (RIS) poses a significant challenge for ferritic Fe–Cr alloys under irradiation, as it can compromise mechanical integrity and increase susceptibility to intergranular corrosion. Yet, the mechanisms governing Cr segregation remain incompletely understood. Here, in this study, we present a physics-based rate-theory model parameterized using self-consistent mean field theory-based Onsager transport coefficients to investigate RIS at the grain boundary in dilute Fe-(0.1 at. %) Cr. Under equal production rates of vacancies and self-interstitial atoms (SIA), and their equal absorption rates by bulk dislocations, the model simulates the experimentally observed transition from Cr enrichment at low temperatures to depletion at higher temperatures. Under these unbiased conditions, systematic investigation reveals that while temperature-dependent transport properties dictate the segregation direction, dose rate, grain size, and dislocation density only influence the magnitude and spatial extent of Cr segregation. However, under more realistic conditions of preferential vacancy production within damage cascade and/or preferential SIA absorption by bulk dislocations, the enrichment-to-depletion transition shifts to lower temperatures. Our findings demonstrate that RIS predictions based solely on transport coefficients are valid only under symmetric point defect flux conditions, and that biases in defect production and absorption must be considered for accurate predictions. This work provides a mechanistic framework for understanding RIS in ferritic alloys and informs alloy design for advanced nuclear systems.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Phase-field modeling for restructuring in the dark zone of high burnup UO 2

This report summarizes the mesoscale modeling work performed in fiscal year 2024 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to capture the microstructural evolution and restructuring observed in the dark regions of high burnup UO 2 nuclear fuel. This is the first attempt to realistically simulate the restructuring behavior observed in different region of a high burnup fuel. We employ a grand-potential based phase-field model to concurrently evaluate the formation of subgrains and growth of fission bubbles within the fuel. A energy-based subgrain formation criteria is introduced to simulate the restructuring process. Effect of different initial conditions and different modeling parameters are studies systematically to capture how each of these parameters influence the characteristics of the restructured fuel. It is observed that the subgrain formation begins around existing fission gas bubbles and then proceeds towards triple junctions, grain boundaries and grain interiors. It is demonstrated that restructuring is influenced by a combination of initial dislocation densities, subgrain formation rate, and temperature. Rate of restructuring increases with increase in fuel temperature. A restructuring bias is observed within the microstructure due to variation in defect accumulation among different grains. Furthermore, bubble sizes and distribution does not have a significant effect on rate of restructuring. The predicted microstructures resembles the characteristics of the restructured regions as observed in experiments. Finally, a correlation is presented that demonstrates the evolution of the restructuring volume fraction as a function of local effective burnup. This work provides a first of its kind restructuring model for darkzone that can be used by BISON for performance prediction of high burnup UO 2 fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗