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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Electron-phonon coupling induced defect recovery and strain relaxation in Ni and equiatomic NiFe alloy

In this work, we study the effects of local heating due to electron-phonon coupling in cumulative 10 MeV Ni ion irradiation on pre-damaged pure Ni and equiatomic NiFe alloy. In particular, we estimate the defect recovery in NiFe compared to pure Ni due to the chemical disorder. Furthermore, the simulations are done using the two-temperature molecular dynamics approach that includes the electronic stopping and electron-phonon interactions. A total of 50% of the damage that consists of isolated point defects and small defect clusters is recovered in NiFe, whereas no noticeable recovery is observed in elemental Ni. We have also demonstrated strain relaxation associated with defect recombination based on the results from both simulation and X-ray diffraction measurements in NiFe. The damage recovery primarily depends on pre-existing damage level, defect configuration, ion energy (stopping powers) and electron-phonon coupling parameter of the materials of interest.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Annealing of paramagnetic centres in electron- and ion-irradiated yttria-stabilized zirconia: effect of yttria content

We have studied the effect of the yttria content on the recovery of paramagnetic centres in electron-irradiated yttria-stabilized zirconia (ZrO2: Y3+). Single crystals with 9.5 mol% or 18 mol% Y2O3 were irradiated with electrons of 1.0, 1.5, 2.0 and 2.5 MeV. Paramagnetic centre thermal annealing was studied by X-band EPR spectroscopy. Hole-centres are found to be annealed more quickly, or at a lower temperature, for 18 mol% than for 9.5 mol% Y2O3. At long annealing times, a non-zero asymptotic behaviour is observed in the isothermal annealing curves of hole-centres and F+-type centres between 300 and 500 K. The normalized asymptotic concentration of both defects has a maximum value of about 0.5 for annealing temperatures near 375 K, below the onset of the (isochronal) recovery stage, regardless of the yttria content. Such an uncommon behaviour is analyzed on the basis of either kinetic rate equations of charge transfer or equilibria between point defects with different charge states.

annealing↗
DOE OSTI2013

Defect disorder in UO{sub 2}

A defect disorder model has been developed to determine equilibrium off-stoichiometry and its spatial variations in UO{sub 2} crystals. The model gives the concentrations of atomic defects and electronic carriers as functions of oxygen partial pressure and temperature in the bulk and near crystal surfaces subject to an oxygen environment. Energetic parameters from published density functional theory calculations have been integrated into the defect disorder model for an accurate determination of the defect density and off-stoichiometry. The ionosorption theory has been used to couple the oxygen environment with the defect state in the crystal as we solved for the defect disorder near crystal surfaces. Contrary to the common belief that hyper-stoichiometry of UO{sub 2} is dominated by oxygen interstitials, the current model predicts that this regime is rather dominated by uranium vacancies. The model predictions also show that, in the presence of surfaces, the point defect concentrations vary by orders of magnitude in the subsurface region relative to the bulk region. Highlights: • Defect disorder in bulk UO2+x is modeled in terms of temperature and oxygen pressure. • The densities of atomic defects and electronic charge carriers are determined. • The model is extended to study the heterogeneity of defect density near crystal surfaces. • The surface effect is modeled using ionosorption theory. • The dominant defect type and off-stoichiometry profile near surface are found.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The effects of dose, dose rate, and irradiation type and their equivalence on radiation-induced segregation in binary alloy systems via phase-field simulations

Radiation-induced segregation is a phenomenon commonly observed in many alloys which consists of the redistribution of elements (solute or interstitial impurities) under irradiation. The onset and development of radiation-induced segregation can only occur when a sufficient flux of defects is sustained and defect sinks are present. Irradiation dose, dose rate, and particle types all affect defect flux. In this work, we employ a phase-field model to examine the effects of dose, dose rate, and type of incident particles on radiation-induced segregation behavior in a model binary alloy. The phase-field model takes into account the formation and evolution of point defects as well as defect clusters, the diffusion and clustering of alloy species, the presence of additional extrinsic defect sinks in the form of dislocations, and two different methods of radiation-damage insertion, which are intended to simulate either light-ion/electron irradiation via Frenkel pairs or heavy-ion irradiation in the form of cascades. Our results show a dose-rate and particle-type dependence on the amount of solute segregation. We show that the material systems exposed to higher dose rates are less subjected to solute segregation at equivalent doses. We also show that such dose-rate-dependence behavior is due to a delay of the incubation dose at which radiation-induced segregation effectively starts. Particle type and the presence of dislocations can accentuate this behavior. Our model predictions correlate with many experimental observations made over the years on radiation-induced segregation providing credence to the simulation results. The methodology presented in this study allows for a first-order prediction of the dose rate at which proxy irradiation experiments could be performed to approximate radiation-induced segregation behaviors seen in targeted irradiation conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Large-Area Material and Junction Damage in c–Si Solar Cells by Potential-Induced Degradation

This paper reports a new potential-induced degradation (PID) mechanism for crystalline silicon (c-Si), where Na diffuses everywhere and causes large-area material and junction degradation with point defects. Multiple characterization techniques are combined - Kelvin probe force microscopy, electron-beam induced current, dark lock-in thermography, transmission electron microscopy, time-of-flight secondary-ion mass spectrometry, and microwave photoconductance decay - as well as density functional theory (DFT) calculations. These characterization techniques and theoretical calculations are complementary in various aspects of a material's chemical, structural, electrical, and optoelectrical nature, as well as in atomic, nanometer, micrometer, millimeter, and cell and module scales. All results point consistently to a new discovery: substantial large-area deterioration of materials and junctions play a major role in c-Si PID (in addition to the previously reported local shunting defect caused by Na diffusion to planar defects). Furthermore, this new finding reveals a key PID component and leads to a new strategy for tailoring c-Si photovoltaics to ultimately resolve the PID issue.

14 SOLAR ENERGY↗
DOE OSTI2016

Simulation of Rutherford backscattering spectrometry from arbitrary atom structures

Rutherford backscattering spectrometry in a channeling direction (RBS/C) is a powerful tool for analysis of the fraction of atoms displaced from their lattice positions. However, it is in many cases not straightforward to analyze what is the actual defect structure underlying the RBS/C signal. To reveal insights of RBS/C signals from arbitrarily complex defective atomic structures, we develop in this paper a method for simulating the RBS/C spectrum from a set of arbitrary read-in atom coordinates (obtained, e.g., from molecular dynamics simulations). We apply the developed method to simulate the RBS/C signals from Ni crystal structures containing randomly displaced atoms, Frenkel point defects, and extended defects, respectively. The RBS/C simulations show that, even for the same number of atoms in defects, the RBS/C signal is much stronger for the extended defects. Finally, comparison with experimental results shows that the disorder profile obtained from RBS/C signals in ion-irradiated Ni is due to a small fraction of extended defects rather than a large number of individual random atoms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1998

Crystal Growth of ZnSe and Related Ternary Compound Semiconductors by Vapor Transport

Interest in optical devices which can operate in the visible spectrum has motivated research interest in the II-VI wide band gap semiconductor materials. The recent challenge for semiconductor opto-electronics is the development of a laser which can operate at short visible wavelengths, In the past several years, major advances in thin film technology such as molecular beam epitaxy and metal organic chemical vapor deposition have demonstrated the applicability of II-VI materials to important devices such as light-emitting diodes, lasers, and ultraviolet detectors.The demonstration of its optical bistable properties in bulk and thin film forms also make ZnSe a possible candidate material for the building blocks of a digital optical computer. Despite this, developments in the crystal growth of bulk II-VI semiconductor materials has not advanced far enough to provide the low price, high quality substrates needed for the thin film growth technology. The electrical and optical properties of semiconductor materials depend on the native point defects, (the deviation from stoichiometry), and the impurity or dopant distribution. To date, the bulk growth of ZnSe substrates has been plagued with problems related to defects such as non-uniform distributions of native defects, impurities and dopants, lattice strain, dislocations, grain boundaries, and second phase inclusions which greatly effect the device performance. In the bulk crystal growth of some technologically important semiconductors, such as ZnTe, CdS, ZnSe and ZnS, vapor growth techniques have significant advantages over melt growth techniques due to the high melting points of these materials.

Su, Ching-Hua↗
DOE OSTI2016

Positioning colloids at the surfaces of cholesteric liquid crystal droplets

We report on the internal configurations of aqueous dispersions of droplets of cholesteric liquid crystals (LCs; 5–50 μm-in-diameter; comprised of 4-cyano-4'-pentylbiphenyl and 4-(1-methylheptyloxycarbonyl)phenyl-4-hexyloxybenzoate) and their influence on the positioning of surface-adsorbed colloids (0.2 or 1 μm-in-diameter polystyrene (PS)). When N = 2D/P was less than 4, where D is the droplet diameter and P is the cholesteric pitch, the droplets adopted a twisted bipolar structure (TBS) and colloids were observed to assume positions at either the poles or equator of the droplets. A statistical analysis of the distribution of locations of the colloids revealed a potential well of depth 2.7 k B T near the equator, a conclusion that was supported by computer simulations performed via the minimization of the Landau–de Gennes free energy (well depth of 7 k B T from simulation). In contrast, for N > 4, a majority of the droplets exhibited a radial spherical structure (RSS) characterized by a pair of closely spaced surface defects (angle of separation with respect to the center of the droplet θ < 5°) connected by a disclination winding to/from the droplet center, which led to the positioning of pairs of colloids with well-defined spacing at these surface defects. The separation of the pairs of surface-adsorbed colloids was colloid size-dependent, ranging from 1.11 ± 0.04 μm for 1 μm-in-diameter colloids to 1.7 ± 0.2 μm for 200 nm-in-diameter colloids. We also observed long-lived metastable configurations in which the two surface point defects were separated by much larger distances (corresponding to populations with angles of θ = 20 ± 10° and 85 ± 10° with respect to the center), and observed these pairs of defects to also position pairs of colloids. A third configuration, the diametrical spherical structure (DSS) was also observed. Consistent with the predictions of computer simulations, we found experimentally that the DSS is indeed composed of disconnected defect rings positioned along the diameter of the droplet. Finally, these results reveal that the rich palette of defects exhibited by confined cholesteric LC systems (equilibrium and metastable) provide the basis of a versatile class of templates that enable the surface positioning of colloids in ways that are not possible with achiral LC droplets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Spatial resolution and nature of defects produced by low-energy proton irradiation of GaAs solar cells

AlGaAs/GaAs solar cells with about 0.5-micron-thick Al(0.85)Ga(0.15)As window layers were irradiated using isotropic and normal incidence protons having energies between 50 and 500 keV with fluences up to 1 x 10 to the 12th protons/sq cm. Although the projected range for these protons varies from 0 to more than 4.5 microns, the recombination losses due to the irradiation-induced defects were observed to be maximum in the vicinity of the AlGaAs/GaAs interface and the space-charge region irrespective of the proton energy. This was found by analyzing spectral response measurements. The results are explained by using a model in which the interaction of as-grown dislocations with irradiation-induced point defects is considered.

Kachare, R.↗
NASA NTRS1985

Oxygen and carbon impurities and related defects in silicon

Oxygen and carbon are the predominant impurities in Czochralski-grown silicon. The incorporation of oxygen and carbon during crystal growth is reviewed and device effects are discussed. Methods for controlling oxygen and carbon incorporation during crystal growth are discussed and results supporting a segregation coefficient of k=0.5 for oxygen are presented. The nucleation and precipitation behavior of oxygen is complex. Temperature and doping level effects which add insight into the role of point defects in the nucleation process are highlighted. In general, precipitation is found to be retarded in N+ and P+ silicon. The types and quantities of defects resulting from the oxygen precipitates is of interest as they are technologically useful in the process called intrinsic gettering. A comparison is made between the available defect sites and the quantities of metallic impurities present in a typical wafer which need to be gettered. Finally, a discussion of the denuded-zone, intrinsic-gettered (DZ-IG) structure on device properties is presented.

Pearce, C. W.↗
DOE OSTI2016

High-Performance and Traditional Multicrystalline Silicon: Comparing Gettering Responses and Lifetime-Limiting Defects

In recent years, high-performance multicrystalline silicon (HPMC-Si) has emerged as an attractive alternative to traditional ingot-based multicrystalline silicon (mc-Si), with a similar cost structure but improved cell performance. Herein, we evaluate the gettering response of traditional mc-Si and HPMC-Si. Microanalytical techniques demonstrate that HPMC-Si and mc-Si share similar lifetime-limiting defect types but have different relative concentrations and distributions. HPMC-Si shows a substantial lifetime improvement after P-gettering compared with mc-Si, chiefly because of lower area fraction of dislocation-rich clusters. In both materials, the dislocation clusters and grain boundaries were associated with relatively higher interstitial iron point-defect concentrations after diffusion, which is suggestive of dissolving metal-impurity precipitates. The relatively fewer dislocation clusters in HPMC-Si are shown to exhibit similar characteristics to those found in mc-Si. Given similar governing principles, a proxy to determine relative recombination activity of dislocation clusters developed for mc-Si is successfully transferred to HPMC-Si.

14 SOLAR ENERGY↗
DOE OSTI2015

Nature of radiation-induced defects in quartz

Although quartz (α-form) is a mineral used in numerous applications wherein radiation exposure is an issue, the nature of the atomistic defects formed during radiation-induced damage has not been fully clarified. Especially, the extent of oxygen vacancy formation is still debated, which is an issue of primary importance as optical techniques based on charged oxygen vacancies have been utilized to assess the level of radiation damage in quartz. In this paper, molecular dynamics simulations are applied to study the effects of ballistic impacts on the atomic network of quartz. We show that the defects that are formed mainly consist of over-coordinated Si and O, as well as Si–O connectivity defects, e.g., small Si–O rings and edge-sharing Si tetrahedra. Oxygen vacancies, on the contrary, are found in relatively low abundance, suggesting that characterizations based on E′ centers do not adequately capture radiation-induced structural damage in quartz. Finally, we evaluate the dependence on the incident energy, of the amount of each type of the point defects formed, and quantify unambiguously the threshold displacement energies for both O and Si atoms. These results provide a comprehensive basis to assess the nature and extent of radiation damage in quartz.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Photo-induced electron paramagnetic resonance: A means to identify defects and the defect level throughout the bandgap of ultrawide bandgap semiconductors

Ultrawide bandgap semiconductors (UWBGs) provide great promise for optical devices operating in the near to deep ultraviolet, and recently they have become a viable semiconducting material for high power electronics. From the power grid to electronic vehicles, the intention is to replace massively awkward components with the convenience of a solid state electronic “chip.” Unfortunately, the challenges faced by wide bandgap electronic materials, such as GaN and SiC, increase as the bandgap increases. A point defect, for example, can take on more charge states and energy configurations. This perspective describes a method to investigate the many charge states and their associated transitions—photo-induced electron paramagnetic resonance (photo-EPR) spectroscopy. Although not new to the study of defects in semiconductors, photo-EPR studies can probe the entire ultrawide bandgap given the appropriate light source for excitation. Examples provided here cover specific defects in UWBGs, AlN, and Ga2O3. The discussion also reminds us how the rapid pace of discovery surrounding this newest class of semiconductors is due, in part, to fundamental research studies of the past, some as far back as a century ago and some based on very different materials systems.

Physics↗
DOE OSTI2019

Experimental Determination of the Radial Displacement Field in the Neck of Samples after a Tensile Test

This Letter presents the results of a study of the radial displacement fields arising upon stretching of cylindrical samples before their disintegration. The object of study was sv-07Kh16N6 stainless steel wire containing filiform defects oriented along the sample axis. Using X-ray tomography of the sample necks, the coordinates of the defect points in the sample are determined and the displacement field is recovered from them. The resulting dependence is represented by an approximate formula.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Atomic defects in monolayer titanium carbide (Ti 3 C 2 T x ) MXene

Here, the 2D transition metal carbides or nitrides, or MXenes, are emerging as a group of materials showing great promise in lithium ion batteries and supercapacitors. Until now, characterization and properties of single-layer MXenes have been scarcely reported. Here, using scanning transmission electron microscopy, we determined the atomic structure of freestanding monolayer Ti 3 C 2 T x flakes prepared via the minimally intensive layer delamination method and characterized different point defects that are prevalent in the monolayer flakes. We determine that the Ti vacancy concentration can be controlled by the etchant concentration during preparation. Density function theory-based calculations confirm the defect structures and predict that the defects can influence the surface morphology and termination groups, but do not strongly influence the metallic conductivity. Using devices fabricated from single- and few-layer Ti 3 C 2 T x MXene flakes, the effect of the number of layers in the flake on conductivity has been demonstrated.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Investigation of oxygen self-diffusion in PuO 2 by combining molecular dynamics with thermodynamic calculations

In the present work, the defect properties of oxygen self-diffusion in PuO 2 are investigated over a wide temperature (300–1900 K) and pressure (0–10 GPa) range, by combining molecular dynamics simulations and thermodynamic calculations. Based on the well-established cBΩ thermodynamic model which connects the activation Gibbs free energy of diffusion with the bulk elastic and expansion properties, various point defect parameters such as activation enthalpy, activation entropy, and activation volume were calculated as a function of T and P. Molecular dynamics calculations provided the necessary bulk properties for the proper implementation of the thermodynamic model, in the lack of any relevant experimental data. The estimated compressibility and the thermal expansion coefficient of activation volume are found to be more than one order of magnitude greater than the corresponding values of the bulk plutonia. As a result, the diffusion mechanism is discussed in the context of the temperature and pressure dependence of the activation volume.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Thermal transport in Cu{sub 2}ZnSnS{sub 4} thin films

The stability of kesterite Cu{sub 2}ZnSnS{sub 4} (CZTS) under a range of compositions leads to the formation of a number of stable defects that appear to be necessary for high efficiency photovoltaic applications. In this work, the impact of the presence of these defects on the thermal conductivity of CZTS thin films has been explored. Thermal conductivities of CZTS thin films, prepared by pulsed laser deposition with differing compositions, were measured from 80 K to room temperature using the 3ω-method. The temperature dependence of the thermal conductivity indicates that the phonon mean free path is limited by strain field induced point defect scattering from sulfur vacancies in sulfur deficient thin films. The sulfurization of these films in a 10% N{sub 2} + H{sub 2}S ambient at 500 °C increased the sulfur content of the films, reducing the concentration of sulfur vacancies, and produced a negligible change in grain size with an unexpected factor of 5 increase in phonon boundary scattering. This, along with anisotropies in the x-ray diffraction peak profiles of the sulfurized films, suggests that the phonon mean free path in sulfurized films is limited by the presence of cation exchange induced stacking faults. The resulting room temperature thermal conductivities for sulfurized and sulfur deficient thin films were found to be 4.0 W/m K and 0.9 W/m K, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗