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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Cr interactions with He and vacancies in dilute Fe-Cr alloys from first principles

We have performed density functional theory calculations to study the effect of Cr in the formation of He-vacancy (He{sub n}V{sub m}) clusters in a dilute Fe-Cr system. We find a significant repulsive interaction between Cr and He at neighboring tetrahedral sites. The octahedral He close to Cr becomes unstable falling to a nearby tetrahedral site, unlike in pure systems. We note a slight electronic interaction between an interstitial He and the metal atoms, stronger with Cr and responsible of their repulsion. The effect of a Cr atom in the formation of He{sub n}V{sub m} clusters is small except for cases with high He-to-vacancy (n/m) ratio. In systems with multiple Cr atoms we find that, while interstitial He always repels Cr, a vacancy or a substitutional He may screen the ferromagnetic Cr coupling and promote their clustering around them. Two different behavior regimes may therefore be suggested. When the n/m ratio is close to 1 or lower the Cr atoms seem to be attracted to the He{sub n}V{sub m} cluster while when the n/m ratio is greater than 1 the Cr atoms are in general repelled from it. Concerning diffusion, the energy barrier for a tetrahedral He to hop toward a neighboring position of Cr is found to be twice as large as its migration barrier in pure Fe (0.12 vs 0.06 eV). On the other hand, the diffusion of a substitutional He via the dissociative mechanism has a slightly higher dissociation barrier for first nearest neighbor sites of a Cr atom. For the vacancy mechanism we find similar diffusion properties in dilute Fe-Cr systems and in pure Fe except a slightly lower barrier close to Cr that may induce small trapping effects at low temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Bound and free self-interstitial defects in graphite and bilayer graphene: A computational study

The role of self-interstitials in the response of layered carbon materials such as graphite, bilayer graphene and multiwalled carbon nanotubes to irradiation has long remained a puzzle. Using density-functional-theory methods with an exchange and correlation functional which takes into account the interlayer van der Waals interaction in these systems without any material-specific empirical parameters, we study the energetics and migration of single- and di-interstitials in graphite and bilayer graphene. We show that two classes of interstitials, ''bound'' and ''free,'' can coexist. The latter are mobile at room and lower temperatures, which explains the experimental data and reconciles them with the results of atomistic simulations. Our results shed light on the behavior of graphite and carbon nanotubes under irradiation and have implications for irradiation-mediated processing of bilayer graphene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Visible to vacuum-UV range optical absorption of oxygen dangling bonds in amorphous SiO{sub 2}

Synthetic silica glass with an optical absorption spectrum dominated by oxygen dangling bonds (nonbridging oxygen hole centers, or NBOHCs) and having negligible (<1%) contribution from the usually copresent Si dangling bonds (E'-centers), was prepared by room temperature ultraviolet photobleaching of high SiOH content (''wet'') silica, irradiated by F{sub 2} laser (7.9 eV) at T = 80 K. This allowed us to obtain the up-to-now controversial optical absorption spectrum of NBOHC in the ultraviolet and vacuum-ultraviolet (UV-VUV) region of the spectrum and to show that it is semicontinuous from 4 to 7.8 eV and cannot be represented by a pair of distinct Gaussian bands. Since NBOHC is one of the main UV-VUV range optical absorbers in silica, its spectral shape provides a tool to disentangle contributions of different color centers to optical losses in this spectral region.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Relationship between short- and long-range orders in nonstoichiometric titanium monoxide (TiO{sub y})

The relationship between the short- and long-range orders in various phases of nonstoichiometric titanium monoxide (TiO{sub y}) has been analyzed for the first time. The types of the local environment of lattice sites in the metal and nonmetal (oxygen) sublattices of Ti{sub 5}O{sub 5}, Ti{sub 3}O{sub 2}, Ti{sub 2}O{sub 3}, and Ti{sub 4}O{sub 5} superstructures are described. It is established that, in phases where ordering takes place simultaneously in both sublattices, all parameters of the superstructural short-range order determining the positions of atoms and vacancies in the first three coordination spheres can be uniquely expressed via the long-range order parameters. If the ordering takes place only in one sublattice, then five of the six short-range order parameters vanish. It is shown that, using data on the maximum absolute values of six short-range order parameters and on the fractions of occupied atomic positions in titanium and oxygen sublattices, it is possible to predict the type of ordered phase expected to form in the nonstoichiometric titanium monoxide TiO{sub y}.

36 MATERIALS SCIENCE↗
DOE OSTI2010

New model for assessing dose, dose rate, and temperature sensitivity of radiation-induced absorption in glasses

A new theoretical approach is proposed to explain the dose, dose rate and temperature sensitivity of the radiation-induced absorption (RIA) in glasses. In this paper, a {beta}{sup th}-order dispersive kinetic model is used to simulate the growth of the density of color centers in irradiated glasses. This model yields an explanation for the power-law dependence on dose and dose rate usually observed for the RIA in optical fibers. It also leads to an Arrhenius-like relationship between the RIA and the glass temperature during irradiation. With a very limited number of adjustable parameters, the model succeeds in explaining, with a good agreement, the RIA growth of two different optical fiber references over wide ranges of dose, dose rate and temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Cortexin diffusion in human eye sclera

Investigation of the diffusion of cytamines, a typical representative of which is cortexin, is important for evaluating the drug dose, necessary to provide sufficient concentration of the preparation in the inner tissues of the eye. In the present paper, the cortexin diffusion rate in the eye sclera is measured using the methods of optical coherence tomography (OCT) and reflectance spectroscopy. The technique for determining the diffusion coefficient is based on the registration of temporal dependence of the eye sclera scattering parameters caused by partial replacement of interstitial fluid with the aqueous cortexin solution, which reduces the level of the OCT signal and decreases the reflectance of the sclera. The values of the cortexin diffusion coefficient obtained using two independent optical methods are in good agreement. (optical technologies in biophysics and medicine)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Localized excitons in defective monolayer germanium selenide

Germanium selenide (GeSe) is a van der Waals–bonded layered material with promising optoelectronic properties, which has been experimentally synthesized for two-dimensional (2D) semiconductor applications. In the monolayer, due to reduced dimensionality and, thus, screening environment, perturbations such as the presence of defects have a significant impact on its properties. We apply density functional theory and many-body perturbation theory to understand the electronic and optical properties of GeSe containing a single selenium vacancy in the –2 charge state. We predict that the vacancy results in midgap “trap states” that strongly localize the electron and hole density and lead to sharp, low-energy optical absorption peaks below the predicted pristine optical gap. Analysis of the exciton wave function reveals that the 2D Wannier-Mott exciton of the pristine material monolayer is strongly modified by the presence of the defect. The lowest-energy exciton wave function is highly localized around the defect, with the Bohr radius reduced by a factor of 4 when compared to the pristine material and a dipole moment along the out-of-plane axis due to the defect-induced symmetry breaking. Altogether, these results suggest that the vacancy significantly modifies the excitonic properties of the system, demonstrating the importance of considering defects in the context of material design.

2-dimensional systems↗
DOE OSTI2023

First-Principles Investigation of Near-Surface Divacancies in Silicon Carbide

The realization of quantum sensors using spin defects in semiconductors requires a thorough understanding of the physical properties of the defects in the proximity of surfaces. We report a study of the divacancy (V Si V C ) in 3C-SiC, a promising material for quantum applications, as a function of surface reconstruction and termination with -H, -OH, -F and oxygen groups. Here we show that a V Si V C close to hydrogen-terminated (2 x 1) surfaces is a robust spin-defect with a triplet ground state and no surface states in the band gap and with small variations of many of its physical properties relative to the bulk, including the zero-phonon line and zero-field splitting. However, the Debye-Waller factor decreases in the vicinity of the surface and our calculations indicate it may be improved by strain-engineering. Overall our results show that the V Si V C close to SiC surfaces is a promising spin defect for quantum applications, similar to its bulk counterpart.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Root cause analysis and solutions for plastic gamma detector degradation in challenging environments—An overview

Polyvinyl toluene (PVT) plastic is often used to make gamma ray sensitive scintillators and is used in many important applications. For example, PVT is used to scan recycled steel going into a plant to be processed. It is also used in personnel portals to scan employees, and is used at the borders of many countries to scan cargo and cars passing through. In recent years, it was discovered that PVT can become degraded when it absorbs water and then is subjected to daily temperature swings, as is evidence by a reduction in scintillation light. Water absorption by PVT was notionally associated with temporary fogging (i.e., a rapid decrease in opacity which was reversible over time) and permanent fogging (i.e., permanent crack-like defects) and was for some time suspected to be the leading cause of the fogging due to circumstantial evidence. However, definitive proof was not established and in particular the specific mechanisms by which water entered the plastic and ultimately created temporary and permanent point-like defects was not fully understood. This paper is an overview of an effort initiated to reveal the fundamental root cause and also the dynamics of the fogging and degradation processes. This understanding is important not only to solve degradation problems for PVT in fielded systems, but also (1) to provide direction for future procurements for new equipment, and (2) to provide direction for future R&D efforts into advanced plastics with enhanced spectroscopic capabilities or dual particle gamma/neutron capabilities. Unexpected outcomes of this investigation included (1) the capability to predict the onset of fogging based on models using weather data alone, and (2) new modified formulations of PVT and PS which are fog-resistant. This paper provides an overview of the water uptake and associated mechanisms for various compositions, characterization of resulting temporary and permanent defects, predictive modeling of fogging, and possible solutions including encapsulation, heaters and new formulations. While this paper is an overview of the root cause analysis and solution, five accompanying papers (Lance et al., 2018, Myllenbeck and Feng, 2018, Payne et al., 2018, Zaitseva et al. 2018, Kouzes et al., 2018) from the same conference (SORMA 2018) delve further into the details and also expand upon the scope of what will be reported herein.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Role of ZrO{sub 2} incorporation in the suppression of negative bias illumination-induced instability in Zn-Sn-O thin film transistors

Thin film transistors (TFTs) with In and Ga-free multicomponent Zn-Sn-Zr-O (ZTZO) channel layers were fabricated using the cosputtering approach. The incorporation of ZrO{sub 2} into the Zn-Sn-O (ZTO) films increased the contact resistance, which led to the degradation of the transport properties. In contrast, the threshold voltage shift under negative bias illumination stress (NBIS) was largely improved from -12.5 V (ZTO device) to -4.2 V (ZTZO device). This improvement was attributed to the reduction in the oxygen vacancy defects in the ZTZO film, suggesting that the photoinduced transition from V{sub O} to V{sub O}{sup 2+} was responsible for the NBIS-induced instability.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Effect of Swift Heavy Ion Irradiation on Lithium Zinc Silicate Glasses: A Photoluminescence Study

Lithium zinc silicate glasses with and without copper were prepared by melt-quench method and their luminescence characteristics after swift heavy ion irradiation has been investigated. Based on these studies it is established that both these glasses contain colour centres and the luminescence from such centres get significantly quenched once these samples get irradiated with 100 MeV swift heavy Ag{sup +} ions with a fluence of 10{sup 13} ions/cm{sup 2} at room temperature. Trapping of the charge carriers by the increased defect concentration brought about by irradiation is responsible for the decrease in the luminescence intensity from the irradiated samples. Copper in these glasses mainly exists as Cu{sup +} ions as revealed by the broad emission around 500 nm.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Effects of oxygen vacancy on the magnetic properties of Cr-doped SnO{sub 2}: Density functional investigation

Magnetic properties of Cr-doped SnO{sub 2} and the effects of oxygen vacancy (V{sub O}) on the magnetic properties are examined to understand the origin of ferromagnetism in Cr-doped SnO{sub 2} and explain the observed discrepant phenomena. Cr-doped SnO{sub 2} shows a p-d hopping ferromagnetic interaction that decreases gradually with the increase in Cr-Cr distance. In Cr-doped SnO{sub 2} with V{sub O}, ferromagnetic interaction is obviously weakened. Exchange constants indicate that the ferromagnetic exchange interaction in Cr-doped SnO{sub 2} is similar to that in Co-doped SnO{sub 2}, while it is similar to that in Fe-doped SnO{sub 2} and/or undoped SnO{sub 2} with tin vacancy (V{sub Sn}) in the presence of V{sub O}. -- Graphical Abstract: We studied the magnetic properties in Cr-doped SnO{sub 2} by means of the first-principles calculations. It indicated that introduction of oxygen vacancy obviously weakened the ferromagnetic coupling, which could give a rational explanation for the discrepancies in experimental observations. Display Omitted

36 MATERIALS SCIENCE↗
DOE OSTI2011

Insertion-release of guest species and ionic conduction in polyoxometalate solids with a layer-like Anderson structure

The precipitation of Na{sup +} and K{sup +} mixed salts of Anderson type [SbW{sub 6}O{sub 24}]{sup 7-} by addition of excess of NaNO{sub 3} and NaCl yielded polycrystalline powders of Na{sub 2.5}K{sub 5.3}[SbW{sub 6}O{sub 24}](NO{sub 3}){sub 0.8}.12H{sub 2}O (1) and Na{sub 2}K{sub 5.35}[SbW{sub 6}O{sub 24}]Cl{sub 0.35}.12H{sub 2}O (2), respectively. The two compounds are isomorphous and exhibit a layer-like Anderson (LLA) type structure, which consists of [SbW{sub 6}O{sub 24}]{sup 7-}-containing layers and interstitial Na{sup +}, K{sup +}, NO{sub 3}{sup -} or Cl{sup -}, and water O atoms. Recrystallization of 1 and 2 from hot water yielded Na{sub 2}K{sub 5.4}[SbW{sub 6}O{sub 24}](NO{sub 3}){sub 0.4}.12H{sub 2}O (1-recry) and Na{sub 2}K{sub 5.25}[SbW{sub 6}O{sub 24}]Cl{sub 0.25}.12H{sub 2}O (2-recry) as a result of partial release of NO{sub 3}{sup -} and Cl{sup -} (and Na{sup +} and K{sup +} for charge compensation). Dehydration of 1 and 2 at 400 and 500 {sup o}C (1-dehyd400 and 2-dehyd500) caused a shrinkage of lattice, but their the LLA structures retained. Simulation of X-ray diffraction (XRD) patterns for the dehydrated forms allowed to presume that the each [SbW{sub 6}O{sub 24}]{sup 7-} anion had been 30{sup o}-rotated within its molecular plane in order to avoid intermolecular repulsion. A compressed powder of 1-dehyd400 exhibited fast alkaline-ion conduction with a bulk conductivity of 1.2x10{sup -2} {Omega}{sup -1} cm{sup -1} at 400 {sup o}C. The hosting of a sufficient amount of NO{sub 3}{sup -} together with Na{sup +} for charge compensation into the lattice is crucial for high conduction. -- Graphical abstract: Two compounds Na{sub 2.5}K{sub 5.3}[SbW{sub 6}O{sub 24}](NO{sub 3}){sub 0.8}.12H{sub 2}O (1) and Na{sub 2}K{sub 5.35}[SbW{sub 6}O{sub 24}]Cl{sub 0.35}.12H{sub 2}O (2) possessing a layer-like Anderson (LLA) structure exhibited pseudo intercalation-deintercalation behavior. The dehydrated form of 1 is a high alkaline cation conductor with a conductivity of 1.2x10{sup -2} {Omega}{sup -1} cm{sup -1} at 400 {sup o}C. Display Omitted Research highlights: {yields} Layer-like Anderson-type POM solid accommodates and releases NO{sub 3}{sup -} and Cl{sup -}. {yields} The POM exhibits reversible dehydration by heat treatment. {yields} The dehydration involves rotation of POM molecule retaining layer structure. {yields} The dehydrated POM shows good Na{sup +} and K{sup +} conduction.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Inelastic neutron scattering study of the hydrogenated (Zr{sub 55}Cu{sub 30}Ni{sub 5}Al{sub 10}){sub 99}Y{sub 1} bulk metallic glass

The lattice dynamics of both as-charged and room-temperature-aged, hydrogenated bulk metallic glasses (BMGs) with the stoichiometry of (Zr{sub 55}Cu{sub 30}Ni{sub 5}Al{sub 10}){sub 99}Y{sub 1} have been investigated by inelastic neutron scattering at 4 K. The vibrational density of states of dissolved hydrogen atoms in the as-charged BMG shows a broad band maximized at {approx}135 meV. Three months of room-temperature aging caused this band to narrow somewhat, losing intensity at both lower and higher energies. The results suggest that hydrogen atoms preferably occupy the interstitial tetrahedral-like t sites comprised of four Zr atoms, with a local atomic arrangement similar to that of {delta}-zirconium hydride. At higher hydrogen loadings, hydrogen atoms can also occupy octahedral-like and/or more Zr-deficient tetrahedral-like o sites. The spectral differences between the as-charged and aged specimens and accompanying Vickers hardness measurements suggested that around two-thirds of the hydrogen atoms in the as-charged specimen were trapped in the strongly binding t sites and relatively immobile at room temperature, while the remaining one-third occupied the more weakly binding o-sites and disappeared from the specimen upon aging. These latter sites most likely play a crucial role in the diffusion of hydrogen in BMGs at room temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Mechanism of Void Nucleation and Growth in bcc Fe: Atomistic Simulations at Experimental Time Scales

Evolution of small-vacancy clusters in bcc Fe is simulated using a multiscale approach coupling an atomistic activation-relaxation method for sampling transition-state pathways with environment-dependent reaction coordinate calculations and a kinetic Monte Carlo simulation to reach time scales on the order of {approx}10{sup 4} s. Under vacancy-supersaturated condition, di- and trivacancy clusters form and grow by coalescence (Ostwald ripening). For cluster size greater than four we find a transition temperature of 150 deg. C for accelerated cluster growth, as observed in positron annihilation spectroscopy experiments. Implications for the mechanism of stage-IV radiation-damage-recovery kinetics are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Trap-Assisted Auger-Meitner Recombination from First Principles

Trap-assisted nonradiative recombination is known to limit the efficiency of optoelectronic devices, but the conventional multiphonon emission (MPE) process fails to explain the observed loss in wide-band-gap materials. Here, we highlight the role of trap-assisted Auger-Meitner (TAAM) recombination and present a first-principles methodology to determine TAAM rates due to defects or impurities in semiconductors or insulators. We assess the impact on efficiency of light emitters in a recombination cycle that may include both TAAM and carrier capture via MPE. We apply the formalism to the technologically relevant case study of a calcium impurity in InGaN, where a Shockley-Read-Hall recombination cycle involving MPE alone cannot explain the experimentally observed nonradiative loss. We find that, for band gaps larger than 2.5 eV, the inclusion of TAAM results in recombination rates that are orders of magnitude larger than recombination rates based on MPE alone, demonstrating that TAAM can be a dominant nonradiative process in wide-band-gap materials. Furthermore, our computational formalism is general and can be applied to the calculation of TAAM rates in any semiconducting or insulating material.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Primary Radiation Damage Formation in Metals in State-of-the-art Report on Structural Materials Modelling

The processes that give rise to changes in the microstructure and the physical and mechanical properties of materials exposed to energetic particles are initiated by essentially elastic collisions between atoms in what has been called an atomic displacement cascade. The formation and evolution of this primary radiation damage mechanism are described to provide an overview of how stable defects are formed by displacement cascades, as well as the nature and morphology of the defects themselves. The impact of the primary variables cascade energy and irradiation temperature are discussed, along with a range of secondary factors that can influence damage formation.Radiation-induced changes in microstructure and mechanical properties in structural materials are the result of a complex set of physical processes initiated by the collision between an energetic particle (neutron or ion) and an atom in the lattice. This primary damage event is called an atomic displacement cascade. The simplest description of a displacement cascade is to view it as a series of many billiard-ball-like elastic collisions among the atoms in the material. This chapter describes the formation and evolution of this primary radiation damage mechanism to provide an overview of how stable defects are formed by displacement cascades, as well as the nature and morphology of the defects themselves. The impact of the relevant variables such as cascade energy and irradiation temperature is discussed, and defect formation in different materials is compared.

atomic displacement cascades↗
DOE OSTI2023

VTAnDeM: A python toolkit for simultaneously visualizing phase stability, defect energetics, and carrier concentrations of materials

Phase stability, defect formation energies, and carrier concentrations are closely interrelated features of semiconductors. Due to their joint dependence on the multidimensional chemical potential space, it is challenging to quantitatively establish patterns between these quantities in a given semiconductor, especially when the semiconductor is comprised of multiple elements. To enable synchronous visualization and analysis of these complementary material properties and their interdependence, we developed the Visualization Toolkit for Analyzing Defects in Materials (VTAnDeM). This python-based toolkit allows users to interactively explore how defect formation energies and carrier concentrations vary across the composition and chemical potential spaces of multicomponent semiconductors. Here, we illustrate the computational workflow that employs VTAnDeM as a post-processing tool for first-principles calculations and describe the data organization and theory underlying the visualization scheme. Furthermore, we believe that this software will serve as a useful tool for simultaneously visualizing the often complex and non-intuitive chemical potential – defect – carrier concentration phase space of semiconductors.

36 MATERIALS SCIENCE↗