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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Relationship between lath boundary structure and radiation induced segregation in a neutron irradiated 9 wt.% Cr model ferritic/martensitic steel

Ferritic/Martensitic (F/M) steels with high Cr content posses the high temperature strength and low swelling rates required for advanced nuclear reactor designs. Radiation induced segregation (RIS) occurs in F/M steels due to solute atoms preferentially coupling to point defect fluxes which migrate to defect sinks, such as grain boundaries (GBs). The RIS response of F/M steels and austenitic steels has been shown to be dependent on the local structure of GBs where low energy structures have suppressed RIS responses. This relationship between local GB structure and RIS has been demonstrated primarily in ion-irradiated specimens. A 9 wt.% Cr model alloy steel was irradiated to 3 dpa using neutrons at the Advanced Test Reactor (ATR) to determine the effect of a neutron radiation environment on the RIS response at different GB structures. This investigation found the relationship between GB structure and RIS is also active for F/M steels irradiated using neutrons. The data generated from the neutron irradiation is also compared to RIS data generated using proton irradiations on the same heat of model alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Disorder-induced topological change of the superconducting gap structure in iron pnictides

In superconductors with unconventional pairing mechanisms, the energy gap in the excitation spectrum often has nodes, which allow quasiparticle excitations at low energies. In many cases, such as in d-wave cuprate superconductors, the position and topology of nodes are imposed by the symmetry, and thus the presence of gapless excitations is protected against disorder. Here we report on the observation of distinct changes in the gap structure of iron–pnictide superconductors with increasing impurity scattering. By the successive introduction of nonmagnetic point defects into BaFe 2 (As 1–x P x ) 2 crystals via electron irradiation, we find from the low-temperature penetration depth measurements that the nodal state changes to a nodeless state with fully gapped excitations. Moreover, under further irradiation the gapped state evolves into another gapless state, providing bulk evidence of unconventional sign-changing s-wave superconductivity. As a result, this demonstrates that the topology of the superconducting gap can be controlled by disorder, which is a strikingly unique feature of iron pnictides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Outstanding radiation resistance of tungsten-based high-entropy alloys

A body-centered cubic W-based refractory high entropy alloy with outstanding radiation resistance has been developed. The alloy was grown as thin films showing a bimodal grain size distribution in the nanocrystalline and ultrafine regimes and a unique 4-nm lamella-like structure revealed by atom probe tomography (APT). Transmission electron microscopy (TEM) and x-ray diffraction show certain black spots appearing after thermal annealing at elevated temperatures. TEM and APT analysis correlated the black spots with second-phase particles rich in Cr and V. No sign of irradiation-created dislocation loops, even after 8 dpa, was observed. Furthermore, nanomechanical testing shows a large hardness of 14 GPa in the as-deposited samples, with near negligible irradiation hardening. Theoretical modeling combining ab initio and Monte Carlo techniques predicts the formation of Cr- and V-rich second-phase particles and points at equal mobilities of point defects as the origin of the exceptional radiation tolerance.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Competition between orthorhombic and re-entrant tetragonal phases in underdoped Ba 1–x K x Fe 2 As 2 probed by the response to controlled disorder

Low-temperature (22 K) irradiation with 2.5-MeV electrons, creating point defects affecting elastic scattering, was used to study the competition between stripe C 2 and tetragonal C 4 antiferromagnetic phases which exist in a narrow doping range around x = 0.25 in hole-doped Ba 1–x K x Fe 2 As 2 . In nearby compositions outside of this range, at x = 0.22 and x = 0.19, the temperatures of both the concomitant orthorhombic/stripe antiferromagnetic transition T C2 and the superconducting transition T c are monotonically suppressed by added disorder at similar rates of about 0.1 K/ μ Ωcm, as revealed through using resistivity variation as an intrinsic measure of scattering rate. In a stark contrast, a rapid suppression of the C 4 phase at the rate of 0.24 K/ μ Ωcm is found at x = 0.25. Moreover, this suppression of the C 4 phase is accompanied by unusual disorder-induced stabilization of the C 2 phase, determined by resistivity and specific heat measurements. Furthermore, the rate of the C 4 phase suppression is notably higher than the suppression rate of the spin-vortex phase in the Ni-doped CaKFe 4 As 4 (0.16 K/ μ Ωcm).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Local and average structure of Mn- and La-substituted BiFeO{sub 3}

The local and average structure of solid solutions of the multiferroic perovskite BiFeO{sub 3} is investigated by synchrotron X-ray diffraction (XRD) and electron density functional theory (DFT) calculations. The average experimental structure is determined by Rietveld refinement and the local structure by total scattering data analyzed in real space with the pair distribution function (PDF) method. With equal concentrations of La on the Bi site or Mn on the Fe site, La causes larger structural distortions than Mn. Structural models based on DFT relaxed geometry give an improved fit to experimental PDFs compared to models constrained by the space group symmetry. Berry phase calculations predict a higher ferroelectric polarization than the experimental literature values, reflecting that structural disorder is not captured in either average structure space group models or DFT calculations with artificial long range order imposed by periodic boundary conditions. Only by including point defects in a supercell, here Bi vacancies, can DFT calculations reproduce the literature results on the structure and ferroelectric polarization of Mn-substituted BiFeO{sub 3}. The combination of local and average structure sensitive experimental methods with DFT calculations is useful for illuminating the structure-property-composition relationships in complex functional oxides with local structural distortions. - Graphical abstract: The experimental and simulated partial pair distribution functions (PDF) for BiFeO{sub 3}, BiFe{sub 0.875}Mn{sub 0.125}O{sub 3}, BiFe{sub 0.75}Mn{sub 0.25}O{sub 3} and Bi{sub 0.9}La{sub 0.1}FeO{sub 3}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Bulk Diffusion of Cl through O Vacancies in α-Cr 2 O 3 : A Density Functional Theory Study

Many metals form passive oxides which are broken or weakened by anionic-induced degradation leading to material failure and anionic diffusion is an important step of this degradation process. The diffusion of anionic species through oxides involves a combination of diffusion along grain boundaries, cracks, and channels, as well as bulk diffusion via point defects which is the focus of this study. Using density functional theory, we study bulk diffusion of Cl through O vacancies in α -Cr 2 O 3 as a model system for passive metal oxides. Little is known about Cl diffusion and bonding characteristics, so we benchmark our work through comparison to numerous studies on O diffusion in α -Cr 2 O 3 to analyze similarities and differences between the O and Cl diffusion in the passivation and degradation process of α -Cr 2 O 3 respectively. Unlike O diffusion, the lowest diffusion barrier for Cl is cross-plane diffusion between two (0001) planes through a vacant cation site but the much shorter in-plane diffusion path within the same coordination polyhedron has 35% higher barrier. This work provides the basis for considering the contributions of Cl bulk-diffusion in the overall diffusion kinetics of Cl through α -Cr 2 O 3 .

Oware Sarfo, Kofi↗
DOE OSTI2016

Cation ratio fluctuations in Cu 2 ZnSnS 4 at the 20 nm length scale investigated by analytical electron microscopy

Kesterite Cu 2 ZnSn(S,Se) 4 (CZTSSe) is a sustainable material for thin‐film photovoltaics with device efficiencies greater than 12% have been demonstrated. Despite similar crystal structure and polycrystalline film microstructures, there is widespread evidence for larger‐amplitude potential and bandgap fluctuations in CZTS than in the analogous Cu(In,Ga)Se 2 (CIGSe) chalcopyrite material. This disorder is believed to account for a sizable part of the larger open‐circuit voltage ( V OC ) deficit in CZTS devices, yet the detailed origins and length scales of these fluctuations have not been fully elucidated. Herein, we present a transmission electron microscopy study focusing on composition variation within bulk multicrystals of CZTS grown by the travelling heater method (THM). In these slow‐cooled, solution grown crystals we find direct evidence for spatial composition fluctuations of amplitude <1 at.% (∼5 × 10 20 cm −3 ) and thus, explainable by point defects. However, rather than being homogeneously‐distributed we find a characteristic 20 nm length scale for these fluctuations, which sets a definite length scale for band gap and potential fluctuations. At Σ3 grain boundaries, we find no evidence of composition variation compared to the bulk. The finding highlights such variations reported at grain boundaries in polycrystalline thin‐films are direct consequences of processing methods and not intrinsic properties of CZTS itself.

Aguiar, Jeffery A.↗
DOE OSTI2020

Comparative Studies of Optoelectrical Properties of Prominent PV Materials: Halide Perovskite, CdTe, and GaAs

We compare three representative high performance PV materials: halide perovskite MAPbI3, CdTe, and GaAs, in terms of photoluminescence (PL) efficiency, PL lineshape, carrier diffusion, and surface recombination and passivation, over multiple orders of photo-excitation density or carrier density appropriate for different applications. An analytic model is used to describe the excitation density dependence of PL intensity and extract the internal PL efficiency and multiple pertinent recombination parameters. A PL imaging technique is used to obtain carrier diffusion length without using a PL quencher, thus, free of unintended influence beyond pure diffusion. Our results show that perovskite samples tend to exhibit lower Shockley-Read-Hall (SRH) recombination rate in both bulk and surface, thus higher PL efficiency than the inorganic counterparts, particularly under low excitation density, even with no or preliminary surface passivation. PL lineshape and diffusion analysis indicate that there is considerable structural disordering in the perovskite materials, and thus photo-generated carriers are not in global thermal equilibrium, which in turn suppresses the nonradiative recombination. This study suggests that relatively low point-defect density, less detrimental surface recombination, and moderate structural disordering contribute to the high PV efficiency in the perovskite. This comparative photovoltaics study provides more insights into the fundamental material science and the search for optimal device designs by learning from different technologies.

14 SOLAR ENERGY↗
DOE OSTI2022

A combined theoretical-experimental investigation of thermal transport in low-dose irradiated thorium dioxide

During reactor operation, nuclear fuels are subject to extreme temperature and irradiation conditions which can significantly degrade the fuel's thermal transport properties. The reduction in thermal conductivity of the fuel as a result of irradiation-induced lattice defects is arguably the most important fuel performance metric in regard to reactor efficiency and safety. Because thorium dioxide (ThO2) is suitable as a model system for more complex materials such as UO2 and its mixed oxides, we present a theoretical investigation of thermal conductivity reduction seen in defect-bearing thorium dioxide and compare directly to experimental measurements. Phonon-mediated thermal transport of the fuel is modeled by a solution to the Boltzmann transport equation (BTE) for phonons. A cluster dynamics (CD) model for lattice defect evolution during irradiation predicts defect densities which are used as input to the BTE for modeling phonon-defect scatterings. Phonon scatterings by lattice defects include those from point defects and vacancy clusters and interstitial clusters of various sizes. The CD model is benchmarked against structural defect characterization of irradiated thorium dioxide using electron microscopy. Thermal conductivity predicted by the BTE model is compared to measured values for irradiated thorium dioxide specimens below room temperature to isolate effects of phonon-defect scattering from intrinsic 3-phonon processes, which dominate at higher temperatures. The computed conductivity values are in partial agreement at temperatures close to room temperature while slight deviations are observed at the lowest measured temperatures, suggesting that implemented phonon-defect scattering cross-section expressions may not be adequate for low temperatures. The presented work provides a necessary investigation of the influence of irradiation induced defects on fuel performance and represents a first step toward a full characterization of phonon mediated thermal transport in irradiated materials with complex defect microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Anisotropy of the solid-state epitaxy of silicon carbide in silicon

A new method for the solid-state synthesis of epitaxial layers is developed, in which a substrate participates in the chemical reaction and the reaction product grows not on the substrate surface, as in traditional epitaxial methods, but inside the substrate. This method offers new opportunities for elastic-energy relaxation due to a mechanism operating only in anisotropic media, specifically, the attraction of point defects formed during the chemical reaction. The attracting point centers of dilatation form relatively stable objects, dilatation dipoles, which significantly reduce the total elastic energy. It is shown that, in crystals with cubic symmetry, the most favorable arrangement of dipoles is the 〈111〉 direction. The theory is tested by growing silicon carbide (SiC) films on Si (111) substrates by chemical reaction with carbon monoxide CO. High-quality single-crystal SiC-4H films with thicknesses of up to 100 nm are grown on Si (111). Ellipsometric analysis showed that the optical constants of the SiC-4H films are significantly anisotropic. This is caused not only by the lattice hexagonality but also by a small amount (about 2–6%) of carbon atoms remaining in the film due to dilatation dipoles. It is shown that the optical constants of the carbon impurity correspond to strongly anisotropic highly oriented pyrolytic graphite.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Phonon scattering effects from point and extended defects on thermal conductivity studied via ion irradiation of crystals with self-impurities

Fundamental theories predict that reductions in thermal conductivity from point and extended defects can arise due to phonon scattering with localized strain fields. In this paper, to experimentally determine how these strain fields impact phonon scattering mechanisms, we employ ion irradiation as a controlled means of introducing strain and assorted defects into the lattice. In particular, we observe the reduction in thermal conductivity of intrinsic natural silicon after self-irradiation with two different silicon isotopes, $^{28}\mathrm{Si}^{+}$ and $^{29}\mathrm{Si}^{+}$. Irradiating with an isotope with a nearly identical atomic mass as the majority of the host lattice produces a damage profile lacking mass impurities and allows us to assess the role of phonon scattering with local strain fields on the thermal conductivity. Our results demonstrate that point defects will decrease the thermal conductivity more so than spatially extended defect structures assuming the same volumetric defect concentrations due to the larger strain per defect that arises in spatially separated point defects. Finally, with thermal conductivity models using density functional theory, we show that for a given defect concentration, the type of defect (i.e., point vs extended) plays a negligible role in reducing the thermal conductivity compared to the strain per defect in a given volume.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Investigation of point and extended defects in electron irradiated silicon—Dependence on the particle energy

This work is focusing on generation, time evolution, and impact on the electrical performance of silicon diodes impaired by radiation induced active defects. n-type silicon diodes had been irradiated with electrons ranging from 1.5 MeV to 27 MeV. It is shown that the formation of small clusters starts already after irradiation with high fluence of 1.5 MeV electrons. An increase of the introduction rates of both point defects and small clusters with increasing energy is seen, showing saturation for electron energies above ∼15 MeV. The changes in the leakage current at low irradiation fluence-values proved to be determined by the change in the configuration of the tri-vacancy (V{sub 3}). Similar to V{sub 3}, other cluster related defects are showing bistability indicating that they might be associated with larger vacancy clusters. The change of the space charge density with irradiation and with annealing time after irradiation is fully described by accounting for the radiation induced trapping centers. High resolution electron microscopy investigations correlated with the annealing experiments revealed changes in the spatial structure of the defects. Furthermore, it is shown that while the generation of point defects is well described by the classical Non Ionizing Energy Loss (NIEL), the formation of small defect clusters is better described by the “effective NIEL” using results from molecular dynamics simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

High internal quantum efficiency in AlGaN multiple quantum wells grown on bulk AlN substrates

The internal quantum efficiency (IQE) of Al{sub 0.55}Ga{sub 0.45}N/AlN and Al{sub 0.55}Ga{sub 0.45}N/Al{sub 0.85}Ga{sub 0.15}N UVC MQW structures was analyzed. The use of bulk AlN substrates enabled us to undoubtedly distinguish the effect of growth conditions, such as V/III ratio, on the optical quality of AlGaN based MQWs from the influence of dislocations. At a high V/III ratio, a record high IQE of ∼80% at a carrier density of 10{sup 18 }cm{sup −3} was achieved at ∼258 nm. The high IQE was correlated with the decrease of the non-radiative coefficient A and a reduction of midgap defect luminescence, all suggesting that, in addition to dislocations, point defects are another major factor that strongly influences optical quality of AlGaN MQW structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Charged Defects in UO 2 Bulk and Surface: A First-Principles Study

Uranium dioxide (UO 2 ) is the primary fuel used in nuclear reactors. Under the extreme heat and radiation inside a reactor, this material inevitably develops defects in its crystal structure. To investigate the nature and behavior of these defects, DFT+U calculations were employed to investigate charged point defects in both bulk UO 2 and its most stable surface, the (111) plane. The formation of defects and their impact on the electronic structure were systematically examined. The results reveal that these defects introduce localized electronic states, alter magnetic behavior, and modify the structural properties. In general, such defects act as deep traps capable of capturing and retaining charge carriers. The stability of these defects depends strongly on the chemical environment and the position of the Fermi level. Surface defect calculations reveal that oxygen vacancies form more readily at the surface than in the bulk over a wide range of electron chemical potential, with subsurface oxygen vacancies being more stable than those in the top layer. Overall, the findings demonstrate how charged defects influence magnetism, transport, and stability in UO 2 , providing insights that may guide improvements in the safety and efficiency of nuclear fuel.

36 MATERIALS SCIENCE↗
DOE OSTI2016

MARMOT Modeling of Microstructure-Dependent Thermal Conductivity in Nuclear Fuels

Uranium dioxide (UO{sub 2}) is the primary nuclear fuel in light water reactors. The thermal conductivity of UO{sub 2} is an important fuel performance metric as it affects nuclear energy conversion efficiency and safety. Unfortunately UO{sub 2} has a very low thermal conductivity, even in the single crystal form. In reactor environment, the radiation-induced defects, fission products, and complex microstructural evolution degrade the thermal conductivity of UO{sub 2} significantly. These defects and microstructures in UO{sub 2} fuels include point defects, gas bubbles, metallic precipitates, etc.. In the rim region of a fuel pellet, high burnup structure also forms which contains many nanograins and thus high density of grain boundaries. Therefore, understanding how different irradiation-induced microstructures affect the thermal conductivity in nuclear fuels is important for predicting the overall thermal transport properties in nuclear fuels. In this work, the unit effect of each microstructure on the thermal conductivity of UO{sub 2} is evaluated, using grain boundary as an example. The obtained unit mechanism can be used as input for the multiplier model that describes the combined effect of various microstructures. In this work we use phase field simulations coupled with heat conduction calculations to study the co-evolution of grain size and thermal conductivity. The simulation data are used to calibrate an analytical model. Based on the sufficient statistics from simulations, we conclude that the analytical model can well predict the grain-size-dependent thermal conductivity over a wide range of grain sizes if the input parameters are calibrated. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

The amorphization of 3C-SiC irradiated at moderately elevated temperatures as revealed by X-ray diffraction

Mechanisms of radiation damage buildup in 3C-SiC remain poorly understood. Here, we use X-ray diffraction in combination with numerical simulations to study depth profiles of radiation-produced strain and lattice damage in 3C-SiC bombarded in the temperature range of 25–200 °C with 500 keV Ar ions. Results reveal increased defect recombination with increasing temperature, with a critical amorphization fluence increasing from 0.17 to 0.44 displacements per atom. The amorphization process is found to be correlated with the evolution of lattice strain. We find that, at fluences corresponding to the onset of amorphization, lattice strain is ~2% and is independent of temperature. With continuing bombardment above the onset of amorphization, the strain in the crystal bulk increases and reaches a saturation value that decreases from 7% to 5% with increasing temperature. Based on strain profiles, we compute depth profiles of the effective concentration of point defect clusters in the crystalline phase. Bombardment at higher temperatures results in lower maximum defect concentrations pointing to enhanced defect mobility.

36 MATERIALS SCIENCE↗