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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Research on photoelectric properties of n-GaN (0001) surface with point defects via first-principles

In order to reveal the influence of n-type doping and point defects on the electronic and optical properties of GaN (0001) surface, the pristine and defective n-GaN (0001) surface models are established. The formation energy, work function, atomic structure, electronic and optical properties of these surfaces are discussed by first-principles calculations. The results show that the defects have the strong tendency to be close to the surface position, and the N interstitial defect (N{sub i}) and the Ga vacancy (V{sub Ga}) are easily formed. The work function of the surface with V{sub Ga} drops the greatest, and the conductivity of n-type increases. In addition, the absorption coefficient of the surface with various defects is smaller than that of the pristine n-type surface. The appropriate amount of Ga vacancies can increase the probability of electron emission, but it is not conducive to the absorption of photons.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

A tungsten-rhenium interatomic potential for point defect studies

A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method (EAM) interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancy and self-interstitial defects sufficiently accurately, and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Atomically Revealing Bulk Point Defect Dynamics in Hydrogen‐Driven γ‐Fe 2 O 3 → Fe 3 O 4 → FeO Transformation

Understanding how point defects in the bulk govern redox transformations is essential for advancing hydrogen-based metal production and designing high-performance oxide materials. This study reveals the atomic-scale mechanisms driving hydrogen-induced reduction of γ-Fe 2 O 3 to Fe 3 O 4 , focusing on how bulk vacancy dynamics dictate structural evolution and reaction kinetics. A key finding is the pronounced contrast in defect behavior between the two oxides: in γ-Fe 2 O 3 , intrinsic Fe vacancies promote oxygen vacancy clustering, destabilizing the local lattice and driving nanopore formation. In contrast, Fe 3 O 4 exhibits a higher oxygen vacancy formation energy and lacks intrinsic Fe vacancies, suppressing vacancy aggregation and maintaining a dense, pore-free structure. This divergence governs distinct reduction pathways—γ-Fe 2 O 3 undergoes an interface-reaction-limited transformation confined to the γ-Fe 2 O 3 /Fe 3 O 4 boundary, while Fe 3 O 4 supports a uniform increase in oxygen vacancy concentration, enabling bulk-phase reduction to lower-oxide FeO. Integrated in situ electron microscopy and density functional theory modeling uncover a vacancy-mediated mechanism, where synergistic cation-anion vacancy dynamics steer microstructure evolution and phase progression. These insights highlight the critical role of vacancy dynamics in controlling oxide reactivity and offer a pathway toward vacancy engineering to enhance reduction kinetics in hydrogen metallurgy and to tailor porosity, reactivity, and structural resilience in oxide-based catalysts and energy materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Point-Defect-Localized Bound States in the Continuum in Photonic Crystals and Structured Fibers

In this work, we show that point defects in two-dimensional photonic crystals can support bound states in the continuum (BICs). The mechanism of confinement is a symmetry mismatch between the defect mode and the Bloch modes of the photonic crystal. These BICs occur in the absence of band gaps and therefore provide an alternative mechanism to confine light. Furthermore, we show that such BICs can propagate in a fiber geometry and exhibit arbitrarily small group velocity which could serve as a platform for enhancing nonlinear effects and light-matter interactions in structured fibers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide

Based on density functional theory (DFT) calculations, we perform an extensive investigation of intrinsic point defects and Xe impurities in uranium monocarbide (UC). The DFT calculations involve both the conventional generalized gradient approximation (GGA) and the GGA+U approach with the Hubbard parametric term (U), using up to 5×5×5 supercells. GGA calculations for the formation energy of intrinsic defects demonstrate the significant effect of using larger supercells than in previous studies. Results confirm that the ⟨111⟩ and ⟨100⟩ dumbbell interstitials are the most stable interstitial configurations for U and C, respectively. The interstitial mechanisms are favored for self-diffusion of both uranium and carbon and diffusion of Xe under equilibrium conditions. Calculations also reveal that the Xe substitutional defect at the C lattice site tends to adopt an off-site configuration, which can be interpreted as a Xe interstitial–C vacancy complex. We also utilize GGA+U to assess the impact of effective U parameter (Ueff) on the results. Moreover, we introduce a method to estimate the carbon chemical potential by fitting the phase diagram composition data and propose a selection Ueff=1.25 eV based on the experimental Xe diffusion activation energy. With this approach, GGA+U calculations reproduce the available experimental data for the formation energy of the carbon Frenkel pair and can explain the stepwise recovery of intrinsic properties and burst Xe release behavior in UC observed in annealing experiments.

Huang, Gui-Yang (ORCID:0000000301447376)↗
DOE OSTI2022

Point Defects in Two-Dimensional Ruddlesden–Popper Perovskites Explored with Ab Initio Calculations

Two-dimensional Ruddlesden–Popper (RP) halide perovskites stand out as excellent layered materials with favorable optoelectronic properties for efficient light-emitting, spintronic, and other spin-related applications. However, properties often determined by defects are not well understood in these perovskite systems. This work investigates the ground state electronic structure of commonly formed defects in a typical RP perovskite structure by density functional theory. Our study reveals that these 2D perovskites generally retain their defect tolerance with limited perturbation of the electronic structure in the case of neutral-type point defects. In contrast, donor/acceptor defects induce deep midgap states, potentially causing harm to the material’s electronic performance. To retain positive intrinsic properties, the halide vacancies and interstitial defects should be avoided. The observed strong electron localization results in trap states and consequently leads to reduced device performance. Finally, this understanding can guide experimental efforts that aim for improved 2D halide perovskite-based device performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Point defect evolution in Ni, NiFe and NiCr alloys from atomistic simulations and irradiation experiments

Using molecular dynamics simulations, we elucidate irradiation-induced point defect evolution in fcc pure Ni, Ni 0.5 Fe 0.5 , and Ni 0.8 Cr 0.2 solid solution alloys. We find that irradiation-induced interstitials form dislocation loops that are of 1/3 <111>{111}-type, consistent with our experimental results. While the loops are formed in all the three materials, the kinetics of formation is considerably slower in NiFe and NiCr than in pure Ni, indicating that defect migration barriers and extended defect formation energies could be higher in the alloys than pure Ni. As a result, while larger size clusters are formed in pure Ni, smaller and more clusters are observed in the alloys. The vacancy diffusion occurs at relatively higher temperatures than interstitials, and their clustering leads to formation of stacking fault tetrahedra, also consistent with our experiments. The results also show that the surviving Frenkel pairs are composition-dependent and are largely Ni dominated.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Heterodyne Detection of Radio-Frequency Electric Fields Using Point Defects in Silicon Carbide.

Sensing electric fields with high sensitivity, high spatial resolution, and at radio frequencies can be challenging to realize. Recently, point defects in silicon carbide have shown their ability to measure local electric fields by optical conversion of their charge state. Here, we report the combination of heterodyne detection with charge-based electric field sensing, solving many of the previous limitations of this technique. Owing to the nonlinear response of the charge conversion to electric fields, the application of a separate pump electric field results in a detection sensitivity as low as 1.1(V/cm)/ Hz , with a near-diffraction limited spatial resolution and tunable control of the sensor dynamic range. In addition, we show both incoherent and coherent heterodyne detection, allowing measurements of either unknown random fields or synchronized fields with higher sensitivities. Finally, we demonstrate in-plane vector measurements of the electric field by combining orthogonal pump electric fields. Overall, this work establishes charge-based measurements as highly relevant for solid-state defect sensing.

Wolfowicz, Gary↗
DOE OSTI2019

Effect of Fe Doping and Point Defects (V{sub O} and V{sub Sn}) on the Magnetic Properties of SnO{sub 2}

We investigated the effects of Fe doping and point defects (oxygen and tin vacancies, V{sub O} and V{sub Sn}, respectively) on the ferromagnetism of SnO{sub 2} through first-principles calculations by using generalized gradient approximation + U under density functional theory. Calculation results show that Fe-doped SnO{sub 2} with V{sub O} or V{sub Sn} exhibit long-range ordered ferromagnetism and Curie temperature above room temperature. The system has different magnetic properties with different doping modes, which are beneficial to the magnetic adjustment of dilute magnetic semiconductor (DMS). The double-exchange effects among the electrons of O–2p and Fe–3d states are the origin of ferromagnetism in Sn{sub 15}FeO{sub 31}. Similarly, ferromagnetism in Sn{sub 14}FeO{sub 32} is derived from the double-exchange effects among the electrons of O–2p and Fe–3d states. These effects are produced by hole carriers after complexes form by Fe doping and V{sub O} or V{sub Sn}. Simultaneously, Sn{sub 14}FeO{sub 32} shows a half-metallic behavior, thus resulting in 100% conduction hole polarizability, which is highly beneficial to DMSs as a hole-injection source. Moreover, results also show that the decreased distance between Fe and vacancies (V{sub O} or V{sub Sn}) lowers formation energy and thus increases the system stability.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Diffusion of point defects in ordered and disordered Ni–Fe alloys

We present how the ordered and disordered arrangement of elements can affect the transport properties of point defects in Ni–Fe metallic alloys using atomistic simulations. With molecular dynamics (MD) based on both first-principles calculations and empirical potentials, we show that defect diffusion slows down in the ordered Ni–Fe phases due to the decrease of effective coordination number for nearest-neighbor defect jumps. Thus, the disorder-order transition influences defect migration by changing the local atomic environment. We further elucidate that the defect diffusion in ordered and disordered phases is a result of the interplay between preferential defect diffusion and defect stability that relate to the defect energetics. These results indicate that defect evolution may be significantly delayed by embedding certain ordered structures into bulk disordered alloys, which are important to the understanding of the role of disorder in metallic alloys and provide insights on materials engineering by tuning the disorder/order level.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nanoscale mapping of point defect concentrations with $\mathrm{4D-STEM}$

Vacancies are missing atoms in a crystalline material, and occur both at equilibrium (varying with temperature) and out of equilibrium such as when crystalline materials are damaged with radiation or corrosion. While we know of their importance, particularly regarding diffusive mechanisms, it is not straightforward to experimentally measure their concentration or to visualize them directly. Traditionally, measurements such as positron annihilation spectroscopy and to some degree X-ray diffraction can measure average concentrations, but generally lack the ability to visualize or quantify a heterogenous concentration of vacancies that can occur at the level of individual defects and microstructural features. Here, we present a method to map vacancy concentrations and their distribution using local lattice parameter measurements with a high-resolution electron microscope. Our method utilizes a Au thin film as a model to demonstrate the method via four-dimensional scanning transmission electron microscopy (4D-STEM) by correlating the differences between changes in lattice parameter and the volumetric thermal expansion during in situ heating experiments. The vacancy mapping methodology is also applied to non-equilibrium defects accumulated in pure Al via knock-on electron beam irradiation. Our method demonstrates the ability to map point defect concentrations in heterogeneous systems in situ with nanometer spatial resolution. The result is a technique that can provide direct measurements of vacancy concentrations at the level of individual defects in studies of materials in and out of equilibrium.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Observation of Single-Electron Transport and Charging on Individual Point Defects in Atomically Thin WSe 2

Defects significantly impact the properties of 2D semiconductors, providing in-gap quantum states that can serve as a natural platform for single-electron operations, localization sites for excitons to serve as single-photon sources, and potentially quantum spin memories. To date, however, a microscopic observation of such a single-electron transport (SET) behavior has been rarely reported on single defects of 2D semiconductors. In this study, we report a SET and charge-state transition on individual point-defect states buried in the bilayer WSe 2 using scanning tunneling microscopy. SET characteristics of their states is evidenced by both the Coulomb staircase and the saturation behavior of the transport current, consistent with the SET model. Furthermore, we demonstrate that, through the local field of a scanning tunneling microscope tip, it is possible to successively charge the defects by single electrons, suggested by both the ring structures and charging peaks in dI/dV measurements. Our results provide new insights into the quantum nature of these defect-bound states, as well as the possibility of using their single-electron behavior and response for applications in quantum information and local-field sensing.

2D semiconductor↗
DOE OSTI2018

Point Defects in CdTe Bulk Single Crystals Grown in Cd-Rich Conditions

CdTe materials tend to grow in a Te-rich stoichiometry due to the higher vapor pressure of Cd over Te, making the material p-type. Growing the crystal in an extra Cd environment helps to restore the stoichiometry and changes the material from p-type to semi-insulating or n-type conductivity. The amount of Cd and Te vacancies is expected to change with variations of the stoichiometry. To better understand the effect of stoichiometry on intrinsic defects, we grew a CdTe crystal boule in a Cd-rich conditions using the Vertical Bridgman technique. The electrical properties and defect structures of the resulting sample were compared to a Te-rich sample grown under similar conditions. The point defects were characterized by thermoelectric effect spectroscopy. Analysis suggests that five types of defects were common to both growths whereas two types of defects are associated with the growth stoichiometry.

14 SOLAR ENERGY↗
DOE OSTI2018

Superdislocations and point defects in pyrochlore Yb2Ti2O7 single crystals and implication on magnetic ground states

Abstract This study reports atomic-scale characterization of structural defects in Yb 2 Ti 2 O 7, a pyrochlore oxide whose subtle magnetic interactions is prone to small perturbations. Due to discrepancies in the reported magnetic ground states, it has become a pressing issue to determine the nature of defects in this system. In the present study, we use atomic resolution scanning transmission electron microscopy techniques to identify the type of defects in the ytterbium titanate single crystals grown by the conventional optical floating zone (FZ) method. In addition to the known point defects of substitution Yb on Ti B-sites, extended defects such as dissociated superdislocations and anti-phase boundaries were discovered for the first time in this material. Such defects were prevalently observed in the FZ grown single crystals (of a darker color), in contrast to the stoichiometric white polycrystalline powders or high quality colorless single crystals grown by the traveling solvent floating zone technique. The lattice strains from these extended defects result in distortions of Yb-tetrahedron. A change of Ti valance was not detected at the defects. Our findings provide new insights into understanding the nature of defects that are of great importance for the physical property studies of geometrically frustrated compounds. Furthermore, this work sheds light on the complicated core structure of superdislocations that have large Burgers vectors in oxides with complex unit cells.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Point defects and impurities in fluorite PuO 2

The native surface oxide of plutonium plays a critical role in ensuring the stability and safe storage of the underlying metal; consequently, understanding the role of defects and impurities in determining the properties of the oxide layer is critical. Here, in this study, we use hybrid density-functional theory calculations to evaluate the electronic structure and defect chemistry of PuO 2 , the most stable of the native oxide phases, including both native and extrinsic defects. We find that oxygen vacancies (𝑉 O ) form readily in PuO 2 , as do polarons. Electron polarons (𝜂 − ) are the lowest-energy acceptor species in PuO 2 , while the charge compensating donor species will shift from 𝑉 O under O-poor conditions to hole polarons (𝜂 + ) under O-rich conditions. Nitrogen and fluorine can substitute readily for oxygen atoms under O-poor conditions, while fluorine can also incorporate in an interstitial configuration (F$^−_i$) under more O-rich conditions. Carbon and chlorine incorporation in PuO 2 will be very limited. We also evaluate the kinetic barriers for oxygen-related defects, which we find to diffuse readily when present. Our results provide valuable insights into the critical role and variable chemistry of point defects and impurities in PuO 2 , which in turn have important implications for the safe storage of the underlying metal layer. In short, exposure of freshly prepared plutonium to reactive nitrogen- and fluorine-containing contaminants should be avoided, while carbon- or chlorine-containing contaminants are less likely to incorporate readily into the oxide.

Materials science↗
DOE OSTI2016

Predictions of point defect, surface, and interface properties in semiconductors using first-principles calculations

The energetics, structures, and properties of lattice defects in semiconductors are discussed on the basis of predictions using first-principles calculations. New insights into the atomistic and electronic structure of point defects are obtained, including significant off-centering of Ti antisite defects and local octahedral rotation around O vacancies in SrTiO{sub 3}, both of which are accompanied by electron localization. Another example is the formation of a luminous dopant-vacancy complex in cubic BN. Band alignment at semiconductor surfaces and heterointerfaces is also discussed, with a focus on approximation dependence.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Effect of point defects on the thermal conductivity of UO 2 : molecular dynamics simulations

The thermal conductivity of uranium dioxide (UO 2 ) fuel is an important materials property that affects fuel performance since it is a key parameter determining the temperature distribution in the fuel, thus governing, e.g., dimensional changes due to thermal expansion, fission gas release rates, etc. The thermal conductivity of UO 2 nuclear fuel is also affected by fission gas, fission products, defects, and microstructural features such as grain boundaries. Here, molecular dynamics (MD) simulations are carried out to determine quantitatively, the effect of irradiation induced point defects on the thermal conductivity of UO 2 , as a function of defect concentrations, for a range of temperatures, 300 – 1500 K. The results will be used to develop enhanced continuum thermal conductivity models for MARMOT and BISON by INL. These models express the thermal conductivity as a function of microstructure state-variables, thus enabling thermal conductivity models with closer connection to the physical state of the fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Periodic surface structure bifurcation induced by ultrafast laser generated point defect diffusion in GaAs

The formation of high spatial frequency laser induced periodic surface structures (HSFL) with period <0.3 λ in GaAs after irradiation with femtosecond laser pulses in air is studied. We have identified a point defect generation mechanism that operates in a specific range of fluences in semiconductors between the band-gap closure and ultrafast-melt thresholds that produces vacancy/interstitial pairs. Stress relaxation, via diffusing defects, forms the 350–400 nm tall and ∼90 nm wide structures through a bifurcation process of lower spatial frequency surface structures. The resulting HSFL are predominately epitaxial single crystals and retain the original GaAs stoichiometry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗