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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Instability seeding mechanisms due to internal defects in inertial confinement fusion targets

Performance degradation in laser-driven inertial confinement fusion (ICF) implosions is caused by several effects, one of which is Rayleigh–Taylor instability growth. Defects in ICF targets, such as internal voids and surface roughness, create instability seeds in the shell as shocks propagate through the target. A comprehensive understanding of seeding mechanisms is essential to characterize the impact of target defects on inflight shell integrity and mass injection into the central, lower-density vapor region. An analysis of early-time behavior of both single-mode shell mass modulations and isolated voids is performed by examining the evolution of the acoustic waves launched by these target imperfections. A systematic study of localized perturbation growth as a function of defect placement and size is presented. Furthermore, the use of low-density ablator materials (such as foams) is suggested as a potential mitigation strategy to improve target robustness against the impact of defect-initiated growth.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Atomically thin interlayer phase from first principles enables defect-free incommensurate SnO2/CdTe interface

Advancing optoelectronic and emerging technologies increasingly requires control and design of interfaces between dissimilar materials. However, incommensurate interfaces are notoriously defective and rarely benefit from first-principles predictions, because no explicit atomic-structure models exist. Here, we adopt a bulk crystal structure prediction method to the interface geometry and apply it to SnO2/CdTe heterojunctions without and with the addition of CdCl2, a ubiquitous and beneficial, but abstruse processing step in CdTe photovoltaics. Whereas the direct SnO2/CdTe interface is highly defective, we discover a unique two-dimensional CdCl2 interphase, unrelated to the respective bulk structure. It facilitates a seamless transition from the rutile to zincblende lattices and removes defect-states from the interface bandgap. Implementing the predicted interface electronic structure in device simulations, we demonstrate the theoretical feasibility of bufferless oxide-CdTe heterojunction solar cells approaching the Shockley–Queisser limit. Our results highlight the broader potential of designing atomically thin interlayers to enable defect-free incommensurate interfaces.

14 SOLAR ENERGY↗
DOE OSTI2023

Utility of Shockley–Read–Hall analysis to extract defect properties from semiconductor minority carrier lifetime data

The semiconductor minority carrier lifetime contains information about several important material properties, including Shockley–Read–Hall defect levels/concentrations and radiative/Auger recombination rates, and the complex relationships between these parameters produce a non-trivial temperature-dependence of the measured lifetime. It is tempting to fit temperature-dependent lifetime data to extract the properties of the Shockley–Read–Hall recombination centers; however, without a priori knowledge of the distribution of the Shockley–Read–Hall states across the bandgap, this fit problem is under-constrained in most circumstances. Shockley–Read–Hall lifetime data are not well-suited for the extraction of Shockley–Read–Hall defect levels but can be used effectively to extract minority carrier recombination lifetimes. The minority carrier recombination lifetime is observed at temperatures below 100 K in a Si-doped n-type InGaAs/InAsSb superlattice, and deviation from its expected temperature-dependence indicates that the capture cross section of the defect associated with Si-doping has an activation energy of 1.5 meV or a characteristic temperature of 17 K. This lower temperature regime is also preferrable for the analysis of the physics of defect introduction with displacement-damage-generating particle irradiation.

Physics↗
DOE OSTI2024

Effects of structural defects on optical properties of In x Ga 1-x N layers and quantum wells

This review concentrates on the microstructure of In x Ga 1-x N layers and quantum wells (QWs) in relation to their optical properties. The microstructure of In x Ga 1-x N, with a constant In(x) concentration, shifts with layer thickness. Only layers below 100 nm for x = 0.1 are nearly defect-free. A photoluminescence peak is observed at 405 nm, in line with ~10% In, suggesting band-edge luminescence. Layers with greater thickness and In content present a corrugated surface with numerous structural defects, including V-defects, causing redshifts and multi-peaks in photoluminescence up to 490 nm. These defects, resembling those in GaN, lead to a corrugated sample surface. Atomic force microscopy shows a 3.7-fold larger corrugation in samples with 20 QWs compared to those with 5 QWs measured on 2 × 2 μm 2 areas. Like in GaN, dual growth on different crystallographic planes results in varied QW thicknesses, influencing optical traits of devices made from In x Ga 1-x N layers. The purpose of this review and the chosen subject is to highlight the significant contribution of Wladek Walukiewicz and his group to the current research on the properties of In x Ga 1-x N, which are crucial alloys in the field of optoelectronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Prediction of vacancy defect diffusion paths in high entropy alloys via machine learning on molecular dynamics data

Identifying the diffusion path of point defects is a critical step in understanding their evolution and the mechanisms of related phenomena. Defect diffusion occurs at small length and time scales, with impacts on material properties that may continue to evolve over ns to μs, ms, and the continuum scale (s, min, etc., and cm, m, etc.). The time scale accessible to molecular dynamics (MD) simulations is limited by small step sizes, typically in the fs range. Thus, surrogate models of MD simulations through machine learning (ML)-based algorithms are of great interest, especially for complex systems such as high entropy alloys (HEAs). In this work, dynamics governing vacancy migration in HEA were approximated with graph convolutional network (GCN) models as ansatzes for kinetic Monte Carlo (KMC) rate catalogs. Network design considered that diffusion in crystalline solids generally depends on interactions between defects and their immediate neighbor atoms. Graphs represented the vacancy surroundings, MD-generated trajectories provided training and comparison datasets, and unsupervised GCN models approximated interatomic dynamics governing vacancy migration in HEAs as ansatzes for KMC. A proof-of-concept model trained on MD data for the Fe, Ni, Cr, Co, and Cu HEA environment was used with two different neighbor interactions to assess the feasibility of training a GCN to predict vacancy defect transition rates in the HEA environment. The resulting setup rapidly generated MD-formatted synthetic trajectories based on dynamics learned from the MD training set, with a time acceleration of roughly two orders of magnitude and a similar diffusion coefficient to MD observations. Additionally, Nudged Elastic Band (NEB) calculations were performed on randomly generated FeNiCrCoCu HEA structures to determine vacancy migration barriers across nearest-neighbor sites. Transition probabilities for each jump, categorized by atomic type, were extracted from these calculations. NEB-based and GCN-based approaches led to similar outcomes.

Reimer, C↗
DOE OSTI2026

Correlation of coercivity, microstructure, and surface defects in HDDR-processed Nd-Fe-B powders for bonded magnet applications

Hydrogenation-Disproportionation-Desorption-Recombination (HDDR) is an effective method for producing high coercivity, anisotropic powder from either fresh Nd-Fe-B alloy or recycled Nd-Fe-B magnets for use in bonded magnets. We investigated the impact of surface defects on the coercivity of HDDR-processed Nd-Fe-B using scanning electron microscopy (SEM), magnetic measurements, and micromagnetic simulations. We observed that coercivity decreases as particle size reduces, with SEM revealing surface defects and the detachment of Nd 2 Fe 14 B grains and Nd-rich phases from the particle surface. Micromagnetic simulations indicate that demagnetization initiates at the particle surface, where these defects are most concentrated, leading to reduced coercivity. The reduction in squareness of demagnetization curve, knee point field and coercivity for smaller HDDR particles is attributed to an increased specific surface area, which exhibits reduced nucleation field and weak domain wall pinning field during magnetization reversal. By addressing the role of surface defects in coercivity degradation, this study provides insights for improving both new powder production and recycling strategies, ultimately leading to enhanced performance of bonded magnets and contributing to more sustainable practices in the rare earth supply chain. One potential strategy to enhance the performance of HDDR Nd-Fe-B materials involves reducing the fraction of fine particles ($<$35 µm) and promoting the formation of grain boundary phases on particle surfaces.

Liu, Xubo B. [Ames Laboratory (AMES), Ames, IA (Un↗
DOE OSTI2021

Microstructure-dependent rate theory model of defect segregation and phase stability in irradiated polycrystalline LiAlO 2

We report gamma lithium aluminate (LiAlO 2 ) is a breeder material for tritium and is one of key components in a tritium-producing burnable absorber rod (TPBAR). Dissolution and precipitation of second phases such as LiAl 5 O 8 and voids are observed in irradiated LiAlO 2 . Such microstructure changes cause the degradation of thermomechanical properties of LiAlO 2 and affect tritium retention and release kinetics, and hence, the TPBAR performance. In this work, a microstructure-dependent model of radiation-induced segregation (RIS) has been developed for investigating the accumulation of species and phase stability in polycrystalline LiAlO 2 structures under irradiation. Three sublattices (i.e. [Li, Al, V] I [O, V o ] II [Li i , Al i , O i , V i ] III ), and concentrations of six diffusive species (i.e. Li; vacancy of Li or Al at [Li, Al, V] I sublattice, O vacancy at [O, V o ] II sublattice, and Li, Al and O interstitials at [Li i , Al i , O i , V i ] III interstitial sublattices; are used to describe spatial and temporal distributions of defects and chemistry. Microstructure-dependent thermodynamic and kinetic properties including the generation, reaction, and chemical potentials of defects and defect mobility are taken into account in the model. The parametric studies demonstrated the capability of the developed RIS model to assess the effect of thermodynamic and kinetic properties of defects on the segregation and depletion of species in polycrystalline structures and to explain the phase stability observed in irradiated LiAlO 2 samples. The developed RIS model will be extended to study the precipitation of LiAl 5 O 8 and voids and tritium retention by integrating the phase-field method.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of environmental screening and strain on optoelectronic properties of two-dimensional quantum defects

Point defects in hexagonal boron nitride (hBN) are promising candidates as single-photon emitters (SPEs) in nanophotonics and quantum information applications. The precise control of SPEs requires in-depth understanding of their optoelectronic properties. However, how the surrounding environment of host materials, including the number of layers, substrates, and strain, influences SPEs has not been fully understood. Here, in this work, we study the dielectric screening effect due to the number of layers and substrates, and the strain effect on the optical properties of carbon dimer and nitrogen vacancy defects in hBN from first-principles many-body perturbation theory. We report that environmental screening causes a lowering of the quasiparticle gap and exciton binding energy, leading to nearly constant optical excitation energy and exciton radiative lifetime. We explain the results with an analytical model starting from the Bethe–Salpeter equation Hamiltonian with Wannier basis. We also show that optical properties of quantum defects are largely tunable by strain with highly anisotropic response, in good agreement with experimental measurements. Our work clarifies the effect of environmental screening and strain on optoelectronic properties of quantum defects in two-dimensional insulators, facilitating future applications of SPEs and spin qubits in low-dimensional systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Robustness of topological insulating phase against vacancy, vacancy cluster, and grain boundary bulk defects

One distinguished property of the topological insulator (TI) is its robust quantized edge conductance against edge defect. However, this robustness, underlined by the topological principle of bulk-boundary correspondence, is conditioned by assuming a perfect bulk. Here, we investigate the robustness of the TI phase against bulk defects, including vacancy (VA), vacancy cluster (VC), and grain boundary (GB), instead of edge defect. In this work, based on a tight-binding model analysis, we show that a two-dimensional (2D) TI phase, as characterized by a nonzero spin Bott index, will vanish beyond a critical VA concentration ($n^\text{c}_\text{v}$). Generally, $n^\text{c}_\text{v}$ decreases monotonically with the decreasing topological gap induced by spin-orbit coupling. Interestingly, the $n^\text{c}_\text{v}$ to destroy the topological order, namely, the robustness of the TI phase, is shown to be increased by the presence of VCs but decreased by GBs. As a specific example of a large-gap 2D TI, we further show that the surface-supported monolayer Bi can sustain a nontrivial topology up to $n^\text{c}_\text{v}$ ~ 17%, based on a density-functional theory–Wannier-function calculation. Our findings should provide useful guidance for future experimental studies of effects of defects on TIs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Photoluminescence, photophysics, and photochemistry of the V B - defect in hexagonal boron nitride

Extensive photochemical and spectroscopic properties of the V B - defect in hexagonal boron nitride are calculated, concluding that the observed photoemission associated with recently observed optically detected magnetic resonance is most likely of (1) 3 E'' → (1) 3 A' 2 origin. Rapid intersystem crossing from the defect's triplet to singlet manifolds explains the observed short excited-state lifetime and very low quantum yield. New experimental results reveal smaller intrinsic spectral bandwidths than previously recognized, interpreted in terms of spectral narrowing and zero-phonon-line shifting induced by the Jahn-Teller effect. Different types of computational methods are applied to map out the complex triplet and singlet defect manifolds, including the doubly ionized formulation of the equation-of-motion coupled-cluster theory that is designed to deal with the open-shell nature of defect states, and mixed quantum-mechanics/molecular-mechanics schemes enabling 5763-atom simulations. Finally, two other energetically feasible spectral assignments from among the singlet and triplet manifolds are considered, but ruled out based on inappropriate photochemical properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Positron annihilation spectroscopy investigation of vacancy defects in neutron-irradiated 3 C -SiC

We described positron annihilation spectroscopy characterization results for neutron-irradiated 3 C -SiC, with a specific focus on explaining the size and character of vacancy clusters as a complement to the current understanding of the neutron irradiation response of 3 C -SiC. Positron annihilation lifetime spectroscopy was used to capture the irradiation temperature and dose dependence of vacancy defects in 3 C -SiC following neutron irradiation from 0.01 to 31 dpa in the temperature range from 380C °to 790C .° The neutral and negatively charged vacancy clusters were identified and quantified. The results suggest that the vacancy defects that were measured by positron annihilation spectroscopy technique contribute very little to the transient swelling of SiC. Additionally, we used coincidence Doppler broadening measurement to investigate the chemical identity surrounding the positron trapping sites.Finally, we found that silicon vacancy-related defects dominate in the studied materials and the production of the antisite defect C Si may result in an increase in the probability of positron annihilation with silicon core electrons.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Thermal conductivity of InN with point defects from first principles

We present ab initio calculations of thermal conductivity of InN with vacancies and substitutional defects using a full solution of the Peierls-Boltzmann transport equation. Our parameter-free calculations are in good agreement with experimental measurements demonstrating the predictive power of this approach. Phonon-defect scattering rates are computed from a Green's function methodology that is nonperturbative and includes interatomic force constant variance induced near the defects. Restricting calculations to first-order perturbation approaches can overestimate optic phonon scattering rates by nearly three orders of magnitude. On the other hand, neglecting the force variance weakens the scattering rates by about an order of magnitude, mostly in the low-frequency region below 2 THz. Here, this work elucidates important properties of phonon-defect scattering in thermal transport and demonstrates the predictive power of the coupling of Peierls-Boltzmann transport, Green's function methods, and density functional theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Deterministic Role of Collision Cascade Density in Radiation Defect Dynamics in Si

The formation of stable radiation damage in solids often proceeds via complex dynamic annealing (DA) processes, involving point defect migration and interaction. The dependence of DA on irradiation conditions remains poorly understood even for Si. Here, we use a pulsed ion beam method to study defect interaction dynamics in Si bombarded in the temperature range from ~ -30 °C to 210 °C with ions in a wide range of masses, from Ne to Xe, creating collision cascades with different densities. We demonstrate that the complexity of the influence of irradiation conditions on defect dynamics can be reduced to a deterministic effect of a single parameter, the average cascade density, calculated by taking into account the fractal nature of collision cascades. For each ion species, the DA rate exhibits two well-defined Arrhenius regions where different DA mechanisms dominate. These two regions intersect at a critical temperature, which depends linearly on the cascade density. The low-temperature DA regime is characterized by an activation energy of ~ 0.1 eV , independent of the cascade density. The high-temperature regime, however, exhibits a change in the dominant DA process for cascade densities above ~ 0.04 at.%, evidenced by an increase in the activation energy. These results clearly demonstrate a crucial role of the collision cascade density and can be used to predict radiation defect dynamics in Si.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Topological Defect Engineering and $\mathcal{PT}$ Symmetry in Non-Hermitian Electrical Circuits

In this work, we employ electric circuit networks to study topological states of matter in non-Hermitian systems enriched by parity-time symmetry $\mathcal{PT}$ and chiral symmetry anti-$\mathcal{PT (APT)}$. The topological structure manifests itself in the complex admittance bands which yields excellent measurability and signal to noise ratio. We analyze the impact of $\mathcal{PT}$-symmetric gain and loss on localized edge and defect states in a non-Hermitian Su-Schrieffer-Heeger (SSH) circuit. We realize all three symmetry phases of the system, including the $\mathcal{APT}$-symmetric regime that occurs at large gain and loss. We measure the admittance spectrum and eigenstates for arbitrary boundary conditions, which allows us to resolve not only topological edge states, but also a novel $\mathcal{PT}$-symmetric $\mathbb{Z}_2$ invariant of the bulk. We discover the distinct properties of topological edge states and defect states in the phase diagram. In the regime that is not $\mathcal{PT}$ symmetric, the topological defect state disappears and only reemerges when $\mathcal{APT}$ symmetry is reached, while the topological edge states always prevail and only experience a shift in eigenvalue. Our findings unveil a future route for topological defect engineering and tuning in non-Hermitian systems of arbitrary dimension.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Nucleation and growth kinetics for intercalated islands during deposition on layered materials with isolated pointlike surface defects

Theory and stochastic lattice-gas modeling is developed for the formation of intercalated metal islands in the gallery between the top layer and the underlying layer at the surface of layered materials. Our model for this process involves deposition of atoms, some fraction of which then enter the gallery through well-separated pointlike defects in the top layer. Subsequently, these atoms diffuse within the subsurface gallery leading to nucleation and growth of intercalated islands nearby the defect point source. For the case of a single point defect, continuum diffusion equation analysis provides insight into the nucleation kinetics. However, complementary tailored lattice-gas modeling produces a more comprehensive and quantitative characterization. We analyze the large spread in nucleation times and positions relative to the defect for the first nucleated island. We also consider the formation of subsequent islands and the evolution of island growth shapes. The shapes reflect in part our natural adoption of a hexagonal close-packed island structure. As a result, motivation and support for the model is provided by scanning tunneling microscopy observations of the formation of intercalated metal islands in highly-ordered pyrolytic graphite at higher temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Dimensional control of defect dynamics in perovskite oxide superlattices

Point defects play a critical role in the structural, physical, and interfacial properties of perovskite oxide superlattices. However, understanding of the fundamental properties of point defects in superlattices, especially their transport properties, is rather limited. Here, we report predictions of the stability and dynamics of oxygen vacancies in SrTiO 3 /PbTiO 3 oxide superlattices using first-principles calculations in combination with the kinetic Monte Carlo method. By varying the stacking period, i.e., changing of n in n STO/ n PTO, we discover a crossover from three-dimensional diffusion to primarily two-dimensional planar diffusion. Such planar diffusion may lead to novel designs of ionic conductors. We show that the dominant vacancy position may vary in the superlattices, depending on the superlattice structure and stacking period, contradicting the common assumption that point defects reside at interfaces. Moreover, we predict a significant increase in room-temperature ionic conductivity for 3STO/3PTO relative to the bulk phases. As a result, considering the variety of cations that can be accommodated in perovskite superlattices and the potential mismatch of spin, charge, and orbitals at the interfaces, this paper identifies a pathway to control defect dynamics for technological applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Atomistic simulation of defect-dislocation interactions in concentrated solid-solution alloys

The interaction between point defects and dislocations plays a crucial role in governing material properties and microstructural evolutions under external stimuli, such as mechanical deformation and irradiation. Here, we present an atomistic study of the interactions between point defects and dislocations in concentrated solid-solution alloys (CSAs). Using molecular statics and kinetic Monte Carlo methods, we demonstrate that the strain energy and stress field distribution induced by a dislocation in CSAs are highly inhomogeneous along the dislocation line, which leads to heterogeneity of defect-dislocation interactions. Specifically, the interactions are spatially different and screened by the random arrangement of different elemental species. Furthermore, such localization of defect-dislocation interaction indicates that the “dislocation-bias” mechanism that is a driving force for radiation-induced void swelling can be suppressed in concentrated alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Optical tuning of the diamond Fermi level measured by correlated scanning probe microscopy and quantum defect spectroscopy

Quantum technologies based on quantum point defects in crystals require control over the defect charge state. Here we tune the charge state of shallow nitrogen-vacancy and silicon-vacancy centers by locally oxidizing a hydrogenated surface with moderate optical excitation and simultaneous spectral monitoring. The loss of conductivity and change in work function due to oxidation are measured in atmosphere using conductive atomic force microscopy and Kelvin probe force microscopy (KPFM). We correlate these scanning probe measurements with optical spectroscopy of the nitrogen-vacancy and silicon-vacancy centers created via implantation 15–25 nm beneath the diamond surface and annealing. The observed charge state of the defects as a function of optical exposure demonstrates that laser oxidation provides a way to precisely tune the Fermi level over a range of at least 2.00 eV. We also observe a significantly larger oxidation rate for implanted surfaces compared to unimplanted surfaces under ambient conditions. Here, combined with knowledge of the electron affinity of a surface, these results suggest KPFM is a powerful, high-spatial-resolution technique to advance surface Fermi level engineering for charge stabilization of quantum defects.

36 MATERIALS SCIENCE↗